Faculty Profiles - KAWAJIRI Yoshiaki

Papers - KAWAJIRI Yoshiaki

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A concurrent approach for determining binary isotherm and optimizing moving bed adsorber for solid amine adsorbent in the coexistence of CO2 and H2O Reviewed International journal

Okumura T., Yamaguchi T., Kawajiri Y.

Separation and Purification Technology Vol. 359 2025.6

Language：English Publishing type：Research paper (scientific journal) Publisher：Separation and Purification Technology

A concurrent approach, which allows for determining multi-component equilibrium isotherms and designing a multi-component adsorption process within a realistic amount of time and effort, is demonstrated for the first time in a moving bed process using an amine-impregnated solid adsorbent in the presence of CO2 and H2O. The proposed approach extracts measurement points for the binary isotherms from the temperature and partial pressure regions that exist in the optimized process from all potential combinations of CO2 partial pressure, H2O partial pressure, and temperature. At the extracted points, the equilibrium adsorption amounts were measured experimentally to obtain multi-component adsorption amount data, with which the binary isotherm parameters were determined by the Tikhonov regularization. The accuracy of the equilibrium isotherm was further improved iteratively by repeating the steps described above. The proposed approach enables us to determine the binary interactions parameters in the isotherm model reducing the multi-component measurement points only to 12, while obtaining the optimized process operation at the same time.

DOI： 10.1016/j.seppur.2024.130567

Scopus

Process Robustness Evaluation for Various Operating Configurations of Multi-column Chromatography Processes with Nonlinear Isotherm Reviewed International journal

Kensuke Suzuki, Tomoyuki Yajima, Yoshiaki Kawajiri

Chemical Engineering Science Vol. (in press) 2025.2

Estimation and Uncertainty Quantification of Solvent Strength Parameters in Gradient Elution of Chromatography Using Sequential Monte Carlo Method Reviewed International journal

Yuan Ziting, Kensuke Suzuki, Yota Yamamoto, Tomoyuki Yajima, Yoshiaki Kawajiri

Processes Vol. 13 ( 1 ) page： 114 2025.1

Modeling and uncertainty quantification of CO<inf>2</inf> absorption process using phase separation solvent Reviewed International journal

Sota Yuyama, Hiroshi Machida, Tomoyuki Yajima, Yoshiaki Kawajiri

Chemical Engineering Science Vol. 298 page： 120348 2024.10

Authorship：Last author,　Corresponding author Language：English Publishing type：Research paper (scientific journal)

Absorption using an amine solvent is one of the primary means for capturing CO2 from many combustion sources such as fossil fuel power plants. CO2 capture systems by absorption need a large amount of thermal energy to strip CO2 from the amine solvent. In recent years, absorption using a phase separation solvent, which forms two phases when CO2 is absorbed, has been demonstrated as a promising technique to reduce the energy consumption. In this study, we examine several process models for the CO2 absorption process using a phase separation solvent, and quantify the uncertainty of the model parameters. We estimated model parameters, including equilibrium and mass transfer parameters, from two sources of experimental data: solubility tests, as well as lab-scale absorber tests. Model parameters were estimated by Bayesian inference using the Markov chain Monte Carlo method. The proposed approach successfully quantified the uncertainties of the model parameters.

DOI： 10.1016/j.ces.2024.120348

Scopus

Surrogate model optimization of vacuum pressure swing adsorption using a flexible metal organic framework with hysteretic sigmoidal isotherms Reviewed International coauthorship International journal

Yuya Takakura, Suryateja Ravutla, Jinsu Kim, Keisuke Ikeda, Hiroshi Kajiro, Tomoyuki Yajima, Junpei Fujiki, Fani Boukouvala, Matthew Realff, Yoshiaki Kawajiri

International Journal of Greenhouse Gas Control Vol. 138 page： 104260 2024.10

A parameter estimation method for chromatographic separation process based on physics-informed neural network Reviewed International journal

Tao Zou, Tomoyuki Yajima, Yoshiaki Kawajiri

Journal of Chromatography A Vol. 1730 page： 465077 2024.8

Authorship：Last author,　Corresponding author Language：English Publishing type：Research paper (scientific journal)

Chromatographic separation processes are most often modeled in the form of partial differential equations (PDEs) to describe the complex adsorption equilibria and kinetics. However, identifying parameters in such a model requires substantial computational effort. In this work, a novel parameter estimation approach using a Physics-informed Neural Network (PINN) model is developed and tested for a binary component system. Numerical accuracy of our PINN model is confirmed by validating its simulations against those of the finite element method (FEM). Furthermore, model parameters in the kinetic model are estimated by the PINN model with sufficient accuracy from the observed data at the column outlet, where parameter fitting error can be reduced by up to 35.0 % from the conventional method. In a comparison with the conventional numerical method, our approach can reduce the computational time by up to 95 %. The robustness of the PINN model has also been demonstrated by estimating model parameters from noisy artificial experimental data.

DOI： 10.1016/j.chroma.2024.465077

Scopus

PubMed

A comprehensive analysis of ammonia synthesis over a commercial iron-based catalyst using differential and integral reactor models Reviewed International journal

El-Shafie M., Harada H., Yajima T., Tsuda S., Inazu K., Kawajiri Y.

International Journal of Hydrogen Energy Vol. 58 page： 1009 - 1019 2024.3

Language：English Publishing type：Research paper (scientific journal) Publisher：International Journal of Hydrogen Energy

The current study describes a novel approach for analyzing the ammonia production rate over a commercial catalyst, AmoMax®10RS. Differential and integral reactor models were developed based on the power rate law expression. The integral reactor model equations were solved using the gPROMS package to predict the ammonia synthesis rate, gas temperature, and velocity profiles. The significant impacts of the inlet gas temperature, heater temperature, H2/N2 ratio, and catalyst bed loading on the ammonia synthesis were revealed by simulations and compared with experimental data. The simulation results showed that higher inlet gas temperatures enhanced the ammonia synthesis rate. Furthermore, the H2/N2 ratio affected the rate of ammonia synthesis and catalyst activity, and the optimum ammonia synthesis rate was achieved at an H2/N2 ratio of 2. The simulation model not only predicted the rate of ammonia synthesis, but the integral model fitted the experimental measurements well.

DOI： 10.1016/j.ijhydene.2024.01.173

Scopus

Parameter estimation for reactive chromatography model by Bayesian inference and parallel sequential Monte Carlo Reviewed International journal

Sugiyama H., Yamamoto Y., Suzuki K., Yajima T., Kawajiri Y.

Chemical Engineering Research and Design Vol. 203 page： 378 - 390 2024.3

Language：English Publishing type：Research paper (scientific journal) Publisher：Chemical Engineering Research and Design

Reactive chromatography overcomes many disadvantages of conventional separation processes by improving yields and reduces costs by combining reaction and separation in a single operation. Model-based optimization is essential to realize industrial applications of this process. Parameters in the model must be estimated accurately, and evaluating the uncertainty of the model parameters is crucial. However, uncertainty quantification of model parameters has not been performed for reactive chromatography processes. In this study, we propose an approach to estimate the parameter uncertainty of reactive chromatography processes using Bayesian inference and parallel sequential Monte Carlo. As an example, the esterification synthesis of acetic acid and methanol catalyzed by a cation exchange resin was considered. Parameter estimation was performed using a reactive chromatography experiment and a non-reactive experiment in which only the products were injected. The results of the analysis showed that using both the reactive and non-reactive chromatography experimental data simultaneously improved the accuracy of the estimation. In addition, correlations between some parameters were revealed.

DOI： 10.1016/j.cherd.2024.01.056

Scopus

Model-based techno–economic analysis of an integrated synthetic natural gas production system with direct air capture and water electrolysis Reviewed International coauthorship International journal

Harada H., Sinha A., Yajima T., Kawajiri Y.

Carbon Capture Science and Technology Vol. 10 2024.3

Authorship：Last author,　Corresponding author Language：English Publishing type：Research paper (scientific journal) Publisher：Carbon Capture Science and Technology

In this study, a techno-economic analysis is performed for an integrated system of carbon capture and utilization (CCU). The proposed system utilizes CO2 captured by a direct air capture (DAC) process using a metal–organic framework adsorbent. The captured CO2 is converted into a methane product, or synthetic natural gas (SNG), using hydrogen produced by water electrolysis. Rigorous mathematical models are used for the mass and energy balances in the major components of the proposed integrated system, allowing us to estimate the capital and operating costs and energy consumption. A sensitivity analysis is also performed to identify model parameters that significantly affect the SNG cost. Our analysis indicates that the thermal and electrical energies required to produce SNG are 0.409 MJ/Nm3-SNG and 19.6 kWh/Nm3-SNG, respectively, and the cost of SNG is within the range of 1.43–2.60 $/Nm3-SNG.

DOI： 10.1016/j.ccst.2023.100181

Scopus

Modeling of moving bed CO2 capture process using amine solid adsorbent and its validation using pilot plant test data Reviewed

Takehi Okumura, Takahiro Yamaguchi, Shohei Nishibe, Ryohei Numaguchi, Yoshiaki Kawajiri

International Journal of Greenhouse Gas Control Vol. 133 page： 104094 2024.3

Model-based techno-economic analysis for integrated synthetic natural gas production system using atmospheric CO<inf>2</inf> captured by metal organic framework adsorbent Reviewed International coauthorship International journal

Hideki Harada, Anshuman Sinha, Tomoyuki Yajima, Yoshiaki Kawajiri

Computer Aided Chemical Engineering Vol. 53 page： 2023 - 2028 2024.1

Authorship：Last author,　Corresponding author Language：English Publishing type：Research paper (international conference proceedings)

This study proposes an integrated system of carbon capture and utilization (CCU) to produce synthetic natural gas (SNG), and performs a techno-economic analysis. The proposed system employs a direct air capture (DAC) process using a metal organic framework adsorbent and converts the captured CO2 into CH4 product using H2 produced by water electrolysis. Mass and energy balances in the main components of the system are described by rigorous mathematical models, enabling us to evaluate the capital and operating costs and energy consumption. In addition, a sensitivity analysis is carried out to find model parameters that influences the SNG cost.

DOI： 10.1016/B978-0-443-28824-1.50338-0

Scopus

Parameter Estimation for Reactive Chromatography Model by Bayesian Inference and Parallel Sequential Monte Carlo Reviewed International journal

Hikari Sugiyama, Yota Yamamoto, Kensuke Suzuki, Tomoyuki Yajima, Yoshiaki Kawajiri

Chemical Engineering Research and Design 2024.1

A Comprehensive Analysis of Ammonia Synthesis over a Commercial Iron-Based Catalyst using Differential and Integral Reactor Models Reviewed International journal

Mostafa El-Shafie, Hideki Harada, Tomoyuki Yajima, Shoichi Tsuda, Koji Inazu, Yoshiaki Kawajiri

International Journal of Hydrogen Energy 2024.1

Mapping adsorbent properties to optimal process performance of two-bed temperature swing adsorption by superstructure optimization Reviewed International journal

Yuchi Sugiura, Tomoyuki Yajima, Yoshiaki Kawajiri

Chemical Engineering and Processing - Process Intensification Vol. 191 2023.9

Authorship：Last author,　Corresponding author Language：English Publishing type：Research paper (scientific journal)

Temperature swing adsorption (TSA) is one of the promising separation techniques for large-scale CO2 capture, and many adsorbents are being developed today. However, it is difficult to identify the optimal operating configurations of multi-bed TSA process to fully utilize the potential of a given adsorbent. This is because optimal operating conditions and cycle configurations are highly dependent on the adsorbent properties. In this work, we propose a comprehensive approach that maps adsorption isotherms to the optimal multi-bed TSA operation identified from various alternatives. A case study for separation of CO2 and N2 is presented where isotherm properties of the adsorbent are parameterized to analyze the influence on the optimal TSA operating cycle configurations and process performance. Our analysis shows that the optimal throughput increases by 68% when the CO2 selectivity is doubled, and 96% when the CO2 selectivity and capacity are both doubled. Furthermore, the frequency of the reflux operations and the cycle time in the optimal operating cycle are found to be dependent on the CO2 capacity.

DOI： 10.1016/j.cep.2023.109438

Scopus

Modeling, parameter estimation, and uncertainty quantification for CO2 adsorption process using flexible metal–organic frameworks by Bayesian Monte Carlo methods Reviewed International journal

Saeki Sugimoto, Yuya Takakura, Hiroshi Kajiro, Junpei Fujiki, Hossein Dashti, Tomoyuki Yajima, Yoshiaki Kawajiri

Journal of Advanced Manufacturing and Processing 2023.7

Authorship：Last author,　Corresponding author Language：English Publishing type：Research paper (scientific journal) Publisher：Wiley

Abstract

Flexible metal–organic frameworks (flexible MOFs) are considered promising adsorbents for CO<sub>2</sub> capture, some of which have sigmoidal isotherm shapes that allow adsorption and desorption operations within a narrow partial pressure range. Nevertheless, modeling of adsorption processes employing flexible MOFs remains a challenge due to the unique isotherm shapes and kinetics. In this work, a Bayesian estimation framework is applied sequentially to handle two experimental data sets: isotherm and breakthrough measurements. The computational challenge for estimating the isotherm and kinetic parameters from the isotherm measurements and breakthrough experiments is resolved by Markov chain and sequential Monte Carlo methods. The uncertainties of the model parameters are obtained as probability distributions.

DOI： 10.1002/amp2.10165

Subambient temperature swing adsorption utilizing cold energy from liquefied natural gas Reviewed International journal

Yukino Kuwabara, Takaya Tokunaga, Tatsuya Moriyama, Masahisa Koizumi, Shiho Mizuno, Takuro Hagino, Shinpei Kusaka, Ryotaro Matsuda, Tomoyuki Yajima, Yoshiaki Kawajiri

International Journal of Greenhouse Gas Control Vol. 126 2023.6

Authorship：Last author,　Corresponding author Language：English Publishing type：Research paper (scientific journal)

This study proposes a CO2 capture process by temperature swing adsorption (TSA) using latent heat of evaporation for liquefied natural gas (LNG) as a cold energy source, which is currently unused and discarded into seawater. The proposed subambient process has several advantages: (1) the total energy cost can be saved by the LNG cold energy; (2) the equilibrium capacity of CO2 at subambient temperature can be increased substantially; and (3) water in the flue gas which would lead to deterioration of the adsorbent can be removed by a pretreatment step utilizing LNG cold energy. For the adsorbent in the TSA system, zeolite 13X, MIL-101, UiO-66, and CPL-1, which are considered effective for CO2 adsorption in the subambient, were considered and adsorption isotherm data were obtained at subambient conditions. Comparisons of these adsorbents were carried out using a rigorous dynamic model of the TSA process. It was found that CPL-1 gives a high recovery rate of 70% and purity of 95%. It was also found that the proposed system has the potential to capture up to 6% of the CO2 emitted from Japan.

DOI： 10.1016/j.ijggc.2023.103910

Scopus

Breakthrough analysis for parameter estimation of CO2 adsorption on pelletized flexible metal–organic framework Reviewed International journal

Junpei Fujiki, Hiroshi Kajiro, Yuya Takakura, Tomoyuki Yajima, Yoshiaki Kawajiri

Chemical Engineering Journal Vol. 460 2023.3

Authorship：Last author Language：English Publishing type：Research paper (scientific journal)

Pellets of elastic layer-structured metal–organic framework-11 (ELM-11), one of the flexible metal–organic frameworks (MOFs), were prepared by mixing ELM-11 powder with a cellulose binder, and the CO2 adsorption behavior of ELM-11 pellets in a fixed-bed adsorber was analyzed to estimate equilibrium and kinetic parameters. Adsorption breakthrough tests were performed under various conditions for the simulated flue gas (20 % CO2–80 % N2) of a blast furnace gas in addition to CO2 isotherm measurements. Experimental CO2 adsorption isotherms on ELM-11 followed a weighted dual-site Langmuir equilibrium model well. The breakthrough analysis results by numerical calculation using the equilibrium model suggested that the gate-opening pressure of ELM-11 shifted to a lower pressure through repeated breakthrough tests. The CO2 adsorption kinetics on ELM-11 pellets agreed well with the linear-driving-force model. Furthermore, CO2 adsorption behavior under various conditions was described well by a mathematical model using a constant value of the mass transfer coefficient under the condition of this study, which was validated against additional experimental data. In addition, it was found that the mass transfer becomes slow under certain conditions that the driving force of the phase transition of ELM-11 is smaller than a threshold, where the amount of CO2 adsorbed on the breakthrough tests did not reach the equilibrium capacity of CO2, which may because the rate-limiting step may be dependent on the CO2 partial pressure and temperature.

DOI： 10.1016/j.cej.2023.141781

Scopus

Modeling of Nucleation, Growth, and Dissolution of Paracetamol in Ethanol Solution for Unseeded Batch Cooling Crystallization with Temperature-Cycling Strategy Reviewed International coauthorship International journal

Youngjo Kim, Yoshiaki Kawajiri, Ronald W. Rousseau, Martha A. Grover

Industrial & Engineering Chemistry Research Vol. 62 ( 6 ) page： 2866 - 2881 2023.2

Language：English Publishing type：Research paper (scientific journal)

Controlling crystal size distributions is critical to ensure the quality of products and operational efficiency for downstream processing. In batch cooling crystallization, temperature cycling strategies are often employed to control the crystal size distribution and minimize fines. Optimizing the complex operation of this strategy, where crystallization and dissolution occur in a single batch run, remains a challenge. For this problem, we develop a model of the process by a population balance considering nucleation, growth, and dissolution of crystals. In a case study of paracetamol in ethanol, the parameters in the population balance model were estimated from multiple experimental runs. The developed model was validated against additional experimental data sets, where the concentration and crystal size distributions of the final crystal products were predicted successfully. R2 values are greater than 0.96 in all cases.

DOI： 10.1021/acs.iecr.2c03465

Scopus

Estimation and statistical analysis of model parameters using sequential Monte Carlo for phenol and p-cresol separation Reviewed International journal

Ziting Yuan, Yota Yamamoto, Tomoyuki Yajima, Yoshiaki Kawajiri

Journal of Chromatography A Vol. 1688 2023.1

Authorship：Last author,　Corresponding author Language：English Publishing type：Research paper (scientific journal)

Model-based design and optimization methods facilitate industrial applications of chromatographic separations. The uncertainty of the model parameters must be quantified to ensure robust design and control. In this study, we propose an approach using the sequential Monte Carlo (SMC) method based on the Bayesian principle to estimate the uncertainty of the parameters. The linear driving force model for separation of phenol and p-cresol was considered as an example. By comparing different injection tests, we confirmed the necessity of pulse injection and breakthrough experiments to estimate parameters with sufficient accuracy and precision. We also found that modeling observation errors carefully is critical to obtain reasonable estimation.

DOI： 10.1016/j.chroma.2022.463703

Scopus

PubMed

Modeling and estimating kinetic parameters for CO<inf>2</inf> methanation from fixed bed reactor experiments Reviewed International journal

Tsuboi T., Yasuda S., Choi C., Zhang W., Machida H., Norinaga K., Yajima T., Kawajiri Y.

Journal of Advanced Manufacturing and Processing Vol. 5 ( 1 ) 2023.1

Language：English Publishing type：Research paper (scientific journal) Publisher：Journal of Advanced Manufacturing and Processing

CO2 methanation, which converts CO2 and hydrogen into methane as fuel, is one of the promising candidates for the development of CO2 utilization technologies. Recently, a highly active catalyst made of Ni/ZrO2 for methanation has been developed, and is currently investigated as a potential use in a high-performance reactor. However, design of reactor must be carried out carefully, since this reaction is highly exothermic, which may cause reactor runaway and deterioration of catalysts. For this problem, a mathematical model that can predict the behavior inside the reactor is necessary. In this work, we consider the methanation reaction of CO2 in a reactor model and estimate the kinetic parameters in the reaction rate model from experimental data. In the parameter estimation using literature values and Tikhonov regularization, eight kinetic parameters in the rate equations were identified from 64 data points with a wide range of conditions. We confirm that molar fractions at the reactor exit predicted by this reactor model are in good agreement with the experimental results. Furthermore, the developed model was validated to predict the compositions and temperature that were not used in the estimation. We expect the developed model will be a powerful tool for the reactor design.

DOI： 10.1002/amp2.10145

Scopus

Modeling and optimal design of multicomponent vacuum pressure swing adsorber for simultaneous separation of carbon dioxide and hydrogen from industrial waste gas Reviewed International journal

Toji Kakiuchi, Tomoyuki Yajima, Nobuyuki Shigaki, Yoshiaki Kawajiri

Adsorption Vol. 29 ( 1 ) page： 9 - 27 2023.1

Authorship：Last author,　Corresponding author Language：English Publishing type：Research paper (scientific journal)

Adsorption processes are expected to play an important role in carbon dioxide capture, utilization and storage (CCUS). In particular, blast furnace gas (BFG) from the steel industry is one of the major sources of CO2 emissions, and reducing emissions from this source is a major challenge. BFG can be treated as valuable hydrogen (H2) source through water gas shift reactions, which may allow synthesis of methane and methanol if the purification of these two gases is possible. This study proposes and designs a new Vacuum Pressure Swing Adsorption (VPSA) process that consists of two tandem adsorption columns for simultaneous separation of H2 and CO2 from BFG. A mathematical model is developed to predict the performance of the proposed process. The model is fitted to the experimental data using a VPSA pilot plant, which were demonstrated to predict flow rates within an error of 6%. Furthermore, the model was used to perform multi-objective optimization to analyze trade-offs among throughput, energy consumption, CO2 purity, and recovery. Finally, we analyzed the optimal design and operating conditions such as pressure and column height.

DOI： 10.1007/s10450-022-00371-x

Scopus

Model-Based Analysis of a Highly Efficient CO2 Separation Process Using Flexible Metal–Organic Frameworks with Isotherm Hysteresis Reviewed International journal

Yuya Takakura, Saeki Sugimoto, Junpei Fujiki, Hiroshi Kajiro, Tomoyuki Yajima, Yoshiaki Kawajiri

ACS Sustainable Chemistry & Engineering Vol. 10 ( 45 ) page： 14935 - 14947 2022.11

Performance evaluation of gas fraction vacuum pressure swing adsorption for CO2 capture and utilization process Reviewed International journal

Nobuyuki Shigaki, Yasuhiro Mogi, Hideo Kijima, Toji Kakiuchi, Tomoyuki Yajima, Yoshiaki Kawajiri

International Journal of Greenhouse Gas Control Vol. 120 2022.10

Authorship：Last author Language：English Publishing type：Research paper (scientific journal)

Pressure swing adsorption (PSA) is widely used in various gas separation processes. Many PSA operations have been proposed that require multiple beds having a rinse step in order to obtain a product gas of high purity. This operation may cause re-adsorption of desorbed gases on the adsorbent depending on the process design, which leads to a decrease in the productivity and energy efficiency. In this work, a simple vacuum type PSA (VPSA) process without a rinse step is proposed and demonstrated experimentally for CO2 separation. The proposed VPSA process fractionates the outlet gas from the bed, which allows flexible adjustment of the purity and recovery of the product gas exploiting isotherm nonlinearity. To investigate the performance of the proposed process, a dynamic VPSA simulation was conducted. The performance of this gas fraction VPSA was evaluated also experimentally at the laboratory scale to analyse the trade-offs amongst purity, recovery, productivity and energy efficiency. In our experiment, the highest CO2 recovery of 68.7% was obtained by the newly designed 2-column gas fraction VPSA at the feed gas volume of 76 NL-feed/kg-adsorbent/cycle, which is about 60% higher than 3-column VPSA with a rinse step. The CO2 separation energy estimated from experimental results with assumptions on the efficiency of the compressor and vacuum pump also indicated the possibility of further cost reduction at moderate CO2 purity.

DOI： 10.1016/j.ijggc.2022.103763

Scopus

Reduced building energy consumption by combined indoor CO2 and H2O composition control Reviewed International coauthorship International journal

Anshuman Sinha, Harshul Thakkar, Fateme Rezaei, Yoshiaki Kawajiri, Matthew J. Realff

Applied Energy Vol. 322 2022.9

Language：English Publishing type：Research paper (scientific journal)

Rapid growth in global energy consumption has raised concern on the environmental impacts such as ozone layer depletion and climate change. Enclosed space, such as commercial buildings, accounts for about 40% of global energy consumption and the demand is constantly increasing due to increasing population, urbanization, and economic development. The energy demands in the building sector calls for strategic measures to develop energy efficient technologies. This paper presents a strategy to decrease energy demands inside buildings by proposing a ventilation system which regulates the enclosed air quality resulting in reduced air conditioning. The system consists of multiple adsorption beds with zeolite 13X monoliths for CO2 removal, and silica gel for humidity control, inside the enclosed space. The air conditioning system results in decrease in energy requirement and improvement in economics by 55% as compared with conventional ventilation system. The model is scaled up to the size comparable with total office inventory of New York City, and the reduction in carbon emissions by introducing the air composition control system for New York City is equivalent to replacing 57 million incandescent light bulbs by LEDs. This paper concludes that the air conditioning system proposed in this study results in the improvement in performance as compared to a conventional ventilation system and could reduce energy consumption inside commercial buildings.

DOI： 10.1016/j.apenergy.2022.119526

Scopus

Discrepancy quantification between experimental and simulated data of CO2 adsorption isotherm using hierarchical Bayesian estimation Reviewed International coauthorship International journal

Sotaro Kojima, Jongwoo Park, Eli A. Carter, Krista S. Walton, Matthew J. Realff, David S. Sholl, Tomoyuki Yajima, Junpei Fujiki, Yoshiaki Kawajiri

SEPARATION AND PURIFICATION TECHNOLOGY Vol. 296 2022.9

Authorship：Last author,　Corresponding author Language：English Publishing type：Research paper (scientific journal) Publisher：ELSEVIER

To quantitatively analyze the inconsistencies commonly observed between experimental and simulated adsorption isotherms, parameter estimation of adsorption isotherm models was conducted by hierarchical Bayesian estimation with parameter uncertainties being quantified as probability distributions. The estimation method was implemented using Markov Chain Monte Carlo (MCMC) to analyze multiple data sets obtained from different sources, including a publicly available database. To describe the discrepancies of experimental and simulated adsorption data, the simulation data was set as the reference to which experimental measurements were compared. We applied the proposed approach to analyze CO2 adsorption isotherms that are measured and simulated on zeolite 13X and MIL-101(Cr). In these case studies, the discrepancy of CO2 adsorption isotherm was successfully quantified between experimental measurements and predictions given by molecular simulations using Grand Canonical Monte Carlo (GCMC), where uncertainties were quantified as probability distributions. Furthermore, experimental data sets that agree well with the GCMC simulation have been identified, providing insights into experimental and measurement methods as well as choosing the right assumptions in the molecular simulation.

DOI： 10.1016/j.seppur.2022.121371

Web of Science

Modeling and estimating kinetic parameters for CO2 methanation from fixed bed reactor experiments Reviewed International journal

Toshiki Tsuboi, Shoya Yasuda, Cheolyong Choi, Wei Zhang, Hiroshi Machida, Koyo Norinaga, Tomoyuki Yajima, Yoshiaki Kawajiri

Journal of Advanced Manufacturing and Processing Vol. 5 ( 1 ) page： e10145 2022.9

Modeling and Optimal Design of Pressure Swing Adsorber for Carbon Dioxide and Hydrogen Separation from Industrial Waste Gas Reviewed International journal

Toji Kakiuchi, Tomoyuki Yajima, Nobuyuki Shigaki, Yoshiaki Kawajiri

Computer Aided Chemical Engineering Vol. 49 page： 853 - 858 2022.1

Authorship：Last author,　Corresponding author Language：English Publishing type：Part of collection (book)

Recently, carbon dioxide capture utilization and storage (CCUS) is gaining attention as a way to reduce carbon dioxide emissions. Blast furnace gas (BFG) in the steel industry is one of the major sources of carbon dioxide (CO2) emissions, which has the potential to be a hydrogen (H2) source by water gas shift reaction to. In this work, we pursue simultaneous purification of H2 and CO2 from reformed BFG by pressure swing adsorption (PSA). A mathematical model of newly designed PSA for simultaneous separation of CO2 and H2 is developed from experimental results. After fitting to the experimental results to the model, we were able to reproduce the purity and recovery of the recovered gas with an error of about 5 %. The model was also used to perform multi- objective optimization of the PSA process. From the Pareto solutions, the relationship between energy consumption and throughput is analyzed. In addition, it was confirmed that there is an operation condition that can increase the purity of carbon dioxide and throughput while suppressing the decrease of purity and recovery of hydrogen.

DOI： 10.1016/B978-0-323-85159-6.50142-1

Scopus

Comprehensive Quantification of Model Prediction Uncertainty for Simulated Moving Bed Chromatography Reviewed International journal

Kensuke Suzuki, Tomoyuki Yajima, Yoshiaki Kawajiri

Computer Aided Chemical Engineering Vol. 49 page： 943 - 948 2022.1

Authorship：Last author,　Corresponding author Language：English Publishing type：Part of collection (book)

To realize robust process design and operation of simulated moving bed (SMB) chromatography, prediction uncertainty in a model must be quantified. In this study, we quantify the prediction uncertainty as predictive distributions stemming from a model parameter uncertainty estimated from experimental data. The resulting predictive distributions provide insights into selecting experimental methods to assure reliability of the model predictions and parameters.

DOI： 10.1016/B978-0-323-85159-6.50157-3

Scopus

Determination of Kinetic Parameters for CO2 Methanation (Sabatier Reaction) over Ni/ZrO2 at a Stoichiometric Feed-Gas Composition under Elevated Pressure Reviewed International journal

Cheolyong Choi, Angkana Khuenpetch, Wei Zhang, Shoya Yasuda, Yixiong Lin, Hiroshi Machida, Hiroyuki Takano, Kouichi Izumiya, Yoshiaki Kawajiri, Koyo Norinaga

Energy and Fuels Vol. 35 ( 24 ) page： 20216 - 20223 2021.12

Language：English Publishing type：Research paper (scientific journal)

Methanation of CO2 using H2 obtained by renewable energy sources has been gaining attention as one of the promising options for utilizing captured CO2 and surplus power obtained when intermittent power sources such as solar and wind energy are used. Herein, kinetics of CO2 methanation over Ni/ZrO2 was studied using a tubular quartz reactor at 0.9 MPa. The Sabatier reaction (CO2 + 4H2 = CH4 + 2H2O, ΔHr298K = – 165 kJ mol–1) was carried out under stoichiometric gas feeding (CO2/H2 = 1/4 v/v to CH4/H2O = 1/2 v/v), and its reaction rate was determined. The exothermic nature of CO2 methanation and extremely high catalytic activities increased the reaction temperature to 400–600 °C even when the feed-gas temperature was as low as 250–400 °C, and the gas hourly space velocity was as high as 3 × 106 h–1. Nonlinear regression analyses based on one- and multistep kinetic models were used to investigate the reaction rates to estimate the kinetic parameters. Both models with optimized parameters can reproduce the experimentally obtained CH4 formation rates for the entire range of the feed-gas conversion with a coefficient of determination (R2) of over 0.98.

DOI： 10.1021/acs.energyfuels.1c01534

Scopus

Uncertainty quantification for chromatography model parameters by Bayesian inference using sequential Monte Carlo method Reviewed

Yota Yamamoto, Tomoyuki Yajima, Yoshiaki Kawajiri

Chemical Engineering Research and Design Vol. 175 page： 223 - 237 2021.11

Authorship：Last author,　Corresponding author Language：English Publishing type：Research paper (scientific journal)

Many model-based optimization methods have been proposed for chromatographic processes to ensure product quality and efficiency, but uncertainty of model parameters should be considered to assure robust design and operation. In this study, we developed a sequential Monte Carlo (SMC) parameter estimation method for chromatographic processes to estimate the parameter uncertainty rigorously within a reasonable amount of computation time. As an example, separation of glucose and fructose is considered. Through the example using artificial data, we confirmed that SMC can perform estimations more efficiently than the existing method, Markov chain Monte Carlo. Furthermore, through the example using lab-scale experimental data, we confirm that the time and effort for the sample analysis to identify the concentration of each component can be eliminated. We also examined the relationship between the number of cores and computation time for parallel implementation of SMC.

DOI： 10.1016/j.cherd.2021.09.003

Scopus

Process development for advanced simulated moving bed (ASMB) chromatography by parameter refinement using pilot plant experimental data Reviewed

Hideki Harada, Kensuke Suzuki, Kohei Sato, Kazuo Okada, Masaki Tsuruta, Tomoyuki Yajima, Yoshiaki Kawajiri

Separation and Purification Technology 2021.10

Utilization of operation data for parameter estimation of simulated moving bed chromatography Reviewed

Kensuke Suzuki, Hideki Harada, Kohei Sato, Kazuo Okada, Masaki Tsuruta, Tomoyuki Yajima, Yoshiaki Kawajiri

Journal of Advanced Manufacturing and Processing page： e10103 2021.7

Integration of material and process design for kinetic adsorption separation Reviewed International coauthorship

Trisha Sen, Yoshiaki Kawajiri, Matthew J. Realff

Industrial and Engineering Chemistry Research Vol. 60 ( 6 ) page： 2536 - 2546 2021.2

Language：English Publishing type：Research paper (scientific journal)

Kinetic adsorption separation exploits differences in diffusion behavior of different adsorbates in materials and enables selection of the faster over the slower components despite possibly unfavorable equilibrium loading amounts. The aims of this article are to explore the material property space that leads to effective kinetic adsorption separation and to test the predictive value of the current ideal kinetic selectivity metric. This metric is the product of equilibrium selectivity and square root of their diffusivity ratio. Throughout our analysis, we use the Maxwell-Stefan diffusion formulation which has been shown to capture transient crystal diffusion characteristics with greater accuracy than a Fickian description. The study is conducted in two parts. Optimized purity-recovery pareto curves are generated for three-step PSA cycles for four Langmuir isotherms that have no equilibrium selectivity (=1), with varying diffusivity ratio and crystal radius. This highlighted the role of crystal radius and isotherm shape in bed performance objectives and not just the diffusivity ratio. A surrogateassisted illumination (SAIL) algorithm based on single crystal uptake simulations was used to cover a wider range of equilibrium selectivities in a fraction of the time taken for full PSA simulations. We conclude that for similar diffusivities and equilibrium selectivity, steeper isotherms show better kinetic separation performance, in agreement with the existing literature. In addition, the size of the crystal also strongly impacts optimal performance, whereas the diffusivity ratio was found to have a weaker than expected impact. Therefore, using the ideal kinetic selectivity metric mentioned earlier could, in certain cases, be inadequate for comparison of materials for kinetic separation of a target gas mixture. In addition, the combination of SAIL and the single crystal uptake model was successfully able to replicate observations made using full PSA cycle optimizations showing how a multifidelity modeling approach can be used to screen materials for kinetic adsorption separation design.

DOI： 10.1021/acs.iecr.0c05138

Scopus

Model-based optimization strategies for chromatographic processes: a review Invited Reviewed

Yoshiaki Kawajiri

Adsorption Vol. 27 ( 1 ) page： 1 - 26 2021.1

Authorship：Lead author,　Last author,　Corresponding author Publishing type：Research paper (scientific journal)

© 2020, Springer Science+Business Media, LLC, part of Springer Nature. Many decisions must be made when determining design and operation of a chromatographic process. Such decisions should optimize the performance, including product purity, recovery, productivity, and desorbent consumption. For this problem, model-based optimization has been shown to be a powerful approach, aided by recent developments in modeling of chromatographic processes. In this article, past studies on model-based optimization for single and multi-column chromatographic processes are reviewed. Focus is placed on applications of mathematical programming techniques. More challenging problems including online optimization and flowsheet design are also discussed.

DOI： 10.1007/s10450-020-00251-2

Scopus

Analysis of energetics and economics of sub-ambient hybrid post-combustion carbon dioxide capture Reviewed International coauthorship

Stephen J.A. DeWitt, Rohan Awati, Héctor Octavio Rubiera Landa, Jongwoo Park, Yoshiaki Kawajiri, David S. Sholl, Matthew J. Realff, Ryan P. Lively

AIChE Journal 2021

Language：English Publishing type：Research paper (scientific journal)

Adsorption of CO2 from post-combustion flue gas is one of the leading candidates for globally impactful carbon capture systems. This work focused on understanding the opportunities and limitations of sub-ambient CO2 capture processes utilizing a multistage separation process. A hybrid process design using a combination of pressure-driven separation of CO2 from flue gas (e.g., adsorption- or membrane-based separation) followed by CO2-rich product liquefaction to produce high-purity (>99%) CO2 at pipeline conditions is considered. The operating pressure of the separation unit is a key cost parameter and also an important process variable that regulates the available heat removal necessary to reach the sub-ambient operating conditions. The economic viability of applying pressure swing adsorption (PSA) processes using fiber sorbent contactors with internal heat management was found to be most influenced by the productivity of the adsorption system, with productivities as high as 0.015 (Formula presented.) /kgsorb−1 sec−1 being required to reduce costs of capture below $60/ton CO2 captured. This analysis was carried out using a simplified two-bed process, and thus there is opportunity for further cost reduction with exploration of more complex cycle designs. Three exemplar fiber sorbents (MIL-101(Cr), UiO-66, and zeolite 13X) were considered for application in the sub-ambient process of PSA unit. Among the considered sorbents, zeolite 13X fiber composites were found to perform better at ambient temperatures as compared to sub-ambient. MIL-101(Cr) and UiO-66 fiber composites had improved purity, recovery, and productivity at colder temperatures reducing costs of capture as low as $61/ton CO2. Future economic improvement could be achieved by reducing the required operating pressure of the PSA unit and pushing the Pareto frontier closer to the final pipeline requirement via a combination of PSA cycle design and material selection.

DOI： 10.1002/aic.17403

Scopus

Bayesian design of experiments for adsorption isotherm modeling Reviewed International coauthorship

Jayashree Kalyanaraman, Yoshiaki Kawajiri, Matthew J. Realff

Computers and Chemical Engineering Vol. 135 2020.4

Authorship：Corresponding author Language：English Publishing type：Research paper (scientific journal)

© 2020 In this study, a Bayesian approach is demonstrated to identify parameters in adsorption isotherm models. First, we demonstrate the data fusion with Bayesian analysis for which we use CO2 sorption on UiO-66 sorbents. This material has been studied by different groups to report CO2 adsorption data in the NIST database under different conditions. We unify the data in two different ways depending upon the assumption around the error distribution of the data. In the first case study, all the data are assumed to have a common error distribution regardless of the source, and in the second approach, the error distributions of data from different sources are distinguished from each other. We apply a Bayesian approach to perform an optimal experimental design to minimize the uncertainty in adsorption isotherm parameters.

DOI： 10.1016/j.compchemeng.2020.106774

Scopus

How Well Do Approximate Models of Adsorption-Based CO2 Capture Processes Predict Results of Detailed Process Models? Reviewed International coauthorship

Jongwoo Park, Héctor Octavio Rubiera Landa, Yoshiaki Kawajiri, Matthew J. Realff, Ryan P. Lively, David S. Sholl

Industrial and Engineering Chemistry Research Vol. 59 ( 15 ) page： 7097 - 7108 2020.4

Language：English Publishing type：Research paper (scientific journal)

© 2019 American Chemical Society. Appropriate selection of adsorbent materials is essential in developing adsorption-based processes such as CO2 capture. Approximate methods to evaluate material candidates exist using adsorbent evaluation metrics or simplified process models. These approximate methods do not, of course, completely describe the performance of adsorbents in real separation processes. Here, we assess the correlations between approximate predictions and detailed process models of pressure swing adsorption (PSA) at subambient temperatures for postcombustion CO2 capture using metal-organic frameworks (MOFs). Our results indicate that CO2 swing capacity and adsorbent performance score are useful in predicting the ranking of materials for this process. These results illustrate the opportunities and challenges in bridging approximate and detailed methods for evaluating adsorbents for cyclic separations processes.

DOI： 10.1021/acs.iecr.9b05363

Scopus

Hierarchical Bayesian estimation for adsorption isotherm parameter determination Reviewed International coauthorship

Chunkai Shih, Jongwoo Park, David S. Sholl, Matthew J. Realff, Tomoyuki Yajima, Yoshiaki Kawajiri

Chemical Engineering Science Vol. 214 2020.3

Authorship：Last author,　Corresponding author Language：English Publishing type：Research paper (scientific journal)

© 2019 Elsevier Ltd Estimation of isotherm model parameters from experimental data is necessary in adsorption process modeling. To facilitate isotherm modeling, databases that store experimental data exist. Nevertheless, data inconsistency among different researchers must be resolved to find a single set of isotherm parameters from multiple data sets. Herein, we propose a hierarchical Bayesian estimation method to quantify the discrepancy by a multiplicative factor while simultaneously obtaining the probability distributions of a single set of isotherm parameters. This approach also allows us to identify outliers, which are data sets that are not in agreement with other sets. The proposed approach is demonstrated for the case of CO2 adsorption in the metal-organic framework UiO-66.

DOI： 10.1016/j.ces.2019.115435

Scopus

Efficient Evaluation of Vacuum Pressure-Swing Cycle Performance using Surrogate-based, Multi-objective Optimization Algorithm Reviewed International coauthorship

Rubiera, Landa H.O. Kawajiri, Yoshiaki Realff, Matthew Realff

Computer Aided Chemical Engineering: 30th European Symposium on Computer Aided Process Engineering Vol. 48 page： 1801 - 1806 2020

Design for dynamic operation - A review and new perspectives for an increasingly dynamic plant operating environment Invited Reviewed International coauthorship

Swartz Christopher L. E, Kawajiri Yoshiaki

COMPUTERS & CHEMICAL ENGINEERING Vol. 128 page： 329 - 339 2019.9

Application of critical path method to stochastic processes with historical operation data Reviewed

Takakura Yuya, Yajima Tomoyuki, Kawajiri Yoshiaki, Hashizume Susumu

CHEMICAL ENGINEERING RESEARCH & DESIGN Vol. 149 page： 195 - 208 2019.9

Process integration for simulated moving bed reactor for the production of glycol ether acetate Reviewed International coauthorship

Tie Shan, Sreedhar Balamurali, Donaldson Megan, Frank Timothy, Schultz Alfred K, Bommarius Andreas, Kawajiri Yoshiaki

CHEMICAL ENGINEERING AND PROCESSING-PROCESS INTENSIFICATION Vol. 140 page： 1 - 10 2019.6

Experimental evaluation of simulated moving bed reactor for transesterification reaction synthesis of glycol ether ester Reviewed International coauthorship

Tie Shan, Sreedhar Balamurali, Donaldson Megan, Frank Timothy, Schultz Alfred K, Bommarius Andreas S, Kawajiri Yoshiaki

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY Vol. 25 ( 4 ) page： 795-807 2019.5

Adsorption Process Intensification through Structured Packing: A Modeling Study Using Zeolite 13X and a Mixture of Propylene and Propane in Hollow-Fiber and Packed Beds Reviewed International coauthorship

Sen Trisha, Kawajiri Yoshiaki, Realff Matthew J

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH Vol. 58 ( 15 ) page： 5750-5767 2019.4

Development of Phase-Change-Based Thermally Modulated Fiber Sorbents Reviewed International coauthorship

DeWitt Stephen J. A, Landa Hector, Octavio Rubiera, Kawajiri Yoshiaki, Realff Matthew, Lively Ryan P

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH Vol. 58 ( 15 ) page： 5768-5776 2019.4

Design for dynamic operation - A review and new perspectives for a dynamic manufacturing environment Invited Reviewed International coauthorship

Christopher L.E. Swartz Yoshiaki Kawajiri

Proceedings of Process Systems Engineering 2018 page： . 2018.7

Unification of an empirical and a physically-based approach to crystallization monitoring Reviewed International coauthorship

Youngjo Kim Kayla C. Dean Yoshiaki Kawajiri Ronald W. Rousseau Martha A. Grover

Proceedings of American Control Conference 2018 page： . 2018.6

Transesterification of propylene glycol methyl ether by reactive simulated moving bed chromatography using homogeneous catalyst Reviewed International coauthorship

Oh Jungmin, Sreedhar Balamurali, Donaldson Megan E., Frank Timothy C., Schultz Alfred K., Bommarius Andreas S., Kawajiri Yoshiaki

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY Vol. 24 ( 3 ) page： 309-324 2018.4

A concurrent approach for process design and multicomponent adsorption modeling with local isotherms Reviewed International coauthorship

Siwei Guo, Pranav Vengsarkar, Jason Bentley, Mike Weber, Gaurav Agrawal, Catherine Dorsi, Yoshiaki Kawajiri

Chemical Engineering Science Vol. 171 page： 426-439 2017.11

Authorship：Last author,　Corresponding author Publishing type：Research paper (scientific journal)

© 2017 Elsevier Ltd An iterative approach is proposed to predict the optimal concentration profiles in an adsorption process and to simultaneously obtain parameters for a multicomponent isotherm by selecting representative liquid compositions for experimental measurements. The proposed approach was demonstrated for xylene adsorption on zeolite 13X that has undergone a barium ion exchange. Breakthrough experiments were performed at liquid compositions predicted by the process model, which was refined in an iterative manner with the experimental data. Robustness of the isotherm parameters for model uncertainty and variations in the process design were also analyzed.

DOI： 10.1016/j.ces.2017.05.043

Pumping liquid metal at high temperatures up to 1,673 kelvin Reviewed

C. Amy, D. Budenstein, M. Bagepalli, D. England, F. DeAngelis, G. Wilk, C. Jarrett, C. Kelsall, J. Hirschey, H. Wen, A. Chavan, B. Gilleland, C. Yuan, W. C. Chueh, K. H. Sandhage, Y. Kawajiri, A. Henry

NATURE Vol. 550 ( 7675 ) page： 199 - + 2017.10

Language：English Publishing type：Research paper (scientific journal) Publisher：NATURE PUBLISHING GROUP

Heat is fundamental to power generation and many industrial processes, and is most useful at high temperatures because it can be converted more efficiently to other types of energy. However, efficient transportation, storage and conversion of heat at extreme temperatures (more than about 1,300 kelvin) is impractical for many applications. Liquid metals can be very effective media for transferring heat at high temperatures, but liquid-metal pumping has been limited by the corrosion of metal infrastructures. Here we demonstrate a ceramic, mechanical pump that can be used to continuously circulate liquid tin at temperatures of around 1,473-1,673 kelvin. Our approach to liquid-metal pumping is enabled by the use of ceramics for the mechanical and sealing components, but owing to the brittle nature of ceramics their use requires careful engineering. Our set-up enables effective heat transfer using a liquid at previously unattainable temperatures, and could be used for thermal storage and transport, electric power production, and chemical or materials processing.

DOI： 10.1038/nature24054

Web of Science

Using MC plots for control of paracetamol crystallization Reviewed

Griffin Daniel J., Kawajiri Yoshiaki, Rousseau Ronald W., Grover Martha A.

CHEMICAL ENGINEERING SCIENCE Vol. 164 page： 344-360 2017.6

Modeling of Nucleation and Growth Kinetics for Unseeded Batch Cooling Crystallization Reviewed

Li Huayu, Kawajiri Yoshiaki, Grover Martha A., Rousseau Ronald W.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH Vol. 56 ( 14 ) page： 4060-4073 2017.4

Systems Design and Economic Analysis of Direct Air Capture of CO2 through Temperature Vacuum Swing Adsorption Using MIL-101(Cr)-PEI-800 and mmen-Mg-2(dobpdc) MOF Adsorbents Reviewed

Sinha Anshuman, Darunte Lalit A., Jones Christopher W., Realff Matthew J., Kawajiri Yoshiaki

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH Vol. 56 ( 3 ) page： 750-764 2017.1

Optimal Design of Integrated SMB-Crystallization Hybrid Separation Process Using a Binary Solvent Reviewed

Sreedhar Balamurali, Shen Baochun, Li Huayu, Rousseau Ronald, Kawajiri Yoshiaki

ORGANIC PROCESS RESEARCH & DEVELOPMENT Vol. 21 ( 1 ) page： 31-43 2017.1

Model-based design and experimental validation of simulated moving bed reactor for production of glycol ether ester Reviewed

Tie Shan, Sreedhar Balamurali, Agrawal Gaurav, Oh Jungmin, Donaldson Megan, Frank Timothy, Schultz Alfred, Bommarius Andreas, Kawajiri Yoshiaki

CHEMICAL ENGINEERING JOURNAL Vol. 301 page： 188-199 2016.10

Transesterification of propylene glycol methyl ether in chromatographic reactors using anion exchange resin as a catalyst Reviewed

Oh Jungmin, Sreedhar Balamurali, Donaldson Megan E., Frank Timothy C., Schultz Alfred K., Bommarius Andreas S., Kawajiri Yoshiaki

JOURNAL OF CHROMATOGRAPHY A Vol. 1466 page： 84-95 2016.9

Uncertainty Quantification via Bayesian Inference Using Sequential Monte Carlo Methods for CO2 Adsorption Process Reviewed

Kalyanaraman Jayashree, Kawajiri Yoshiaki, Lively Ryan P., Realff Matthew J.

AICHE JOURNAL Vol. 62 ( 9 ) page： 3352-3368 2016.9

Data-Driven Modeling and Dynamic Programming Applied to Batch Cooling Crystallization Reviewed

Daniel J. Griffin, Martha A. Grover, Yoshiaki Kawajiri, Ronald W. Rousseau

Industrial and Engineering Chemistry Research Vol. 55 ( 5 ) page： 1361-1372 2016.2

Publishing type：Research paper (scientific journal)

© 2016 American Chemical Society. In this article, we demonstrate a model-based approach for controlling the average size of crystals produced by batch cooling crystallization. The method is distinguished most notably in the modeling strategy. Rather than developing a crystallization model within the population-balance framework, as is usually done, we apply a machine-learning technique to identify an empirical model from measurement data. The model is low-dimensional and can therefore be discretized and used with dynamic programming to obtain optimal control policies for producing crystals of targeted average sizes in prespecified batch run times. Experimental results are reported that demonstrate the use of the identified policies to produce crystals of the desired average sizes in the specified run times.

DOI： 10.1021/acs.iecr.5b03635

Reaction Kinetics of Concentrated-Acid Hydrolysis for Cellulose and Hemicellulose and Effect of Crystallinity Reviewed

Kanchanalai Pakkapol, Temani Gaurav, Kawajiri Yoshiaki, Realff Matthew J.

BIORESOURCES Vol. 11 ( 1 ) page： 1672-1689 2016.2

Critical limitations on the efficiency of two-step thermochemical cycles Reviewed

Jarrett Colby, Chueh William, Yuan Cansheng, Kawajiri Yoshiaki, Sandhage Kenneth H., Henry Asegun

SOLAR ENERGY Vol. 123 page： 57-73 2016.1

A new solar fuels reactor using a liquid metal heat transfer fluid: modeling and sensitivity analysis Reviewed

Journal of Thermal Engineering Vol. 4 ( 4 ) page： 837 - 852 2016

Mass-count plots for crystal size control Reviewed

Griffin Daniel J., Grover Martha A., Kawajiri Yoshiaki, Rousseau Ronald W.

CHEMICAL ENGINEERING SCIENCE Vol. 137 page： 338-351 2015.12

A new solar fuels reactor concept based on a liquid metal heat transfer fluid: Reactor design and efficiency estimation Reviewed

Yuan Cansheng, Jarrett Colby, Chueh William, Kawajiri Yoshiaki, Henry Asegun

SOLAR ENERGY Vol. 122 page： 547-561 2015.12

Bayesian estimation of parametric uncertainties, quantification and reduction using optimal design of experiments for CO2 adsorption on amine sorbents Reviewed

Kalyanaraman Jayashree, Fan Yanfang, Labreche Ying, Lively Ryan P., Kawajiri Yoshiaki, Realff Matthew J.

COMPUTERS & CHEMICAL ENGINEERING Vol. 81 page： 376-388 2015.10

Full Superstructure for Multiobjective Optimization of Multicolumn Chromatography for Ternary Separations Reviewed

Agrawal Gaurav, Kawajiri Yoshiaki

CHEMICAL ENGINEERING & TECHNOLOGY Vol. 38 ( 9 ) page： 1677-1682 2015.9

CO2 Sorption Performance of Composite Polymer/Aminosilica Hollow Fiber Sorbents: An Experimental and Modeling Study Reviewed

Fan Yanfang, Kalyanaraman Jayashree, Labreche Ying, Rezaei Fateme, Lively Ryan P., Realff Matthew J., Koros William J., Jones Christopher W., Kawajiri Yoshiaki

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH Vol. 54 ( 6 ) page： 1783-1795 2015.2

Modeling and experimental validation of carbon dioxide sorption on hollow fibers loaded with silica-supported poly(ethylenimine) Reviewed

Kalyanaraman Jayashree, Fan Yanfang, Lively Ryan P., Koros William J., Jones Christopher W., Realff Matthew J., Kawajiri Yoshiaki

CHEMICAL ENGINEERING JOURNAL Vol. 259 page： 737-751 2015.1

Conversion improvement for catalytic synthesis of propylene glycol methyl ether acetate by reactive chromatography: Experiments and parameter estimation Reviewed

Oh Jungmin, Agrawal Gaurav, Sreedhar Balamurali, Donaldson Megan E., Schultz Alfred K., Frank Timothy C., Bommarius Andreas S., Kawajiri Yoshiaki

CHEMICAL ENGINEERING JOURNAL Vol. 259 page： 397-409 2015.1

Optimization and Technoeconomic Analysis of Rapid Temperature Swing Adsorption Process for Carbon Capture from Coal-Fired Power Plant Reviewed

Subramanian Swernath, Katherine Searcy, Fateme Rezaei, Ying Labreche, Ryan P. Lively, Matthew J. Realff, Yoshiaki Kawajiri

Computer Aided Chemical Engineering Vol. 36 page： 253-278 2015.1

Authorship：Last author,　Corresponding author Language：English Publishing type：Research paper (scientific journal)

© 2015 Elsevier B.V. Greenhouse gas emissions from coal-fired power plants are expected to increase over the next 20 years as international demand for energy continues to grow. A rapid temperature swing adsorption (RTSA) process employing polymeric hollow fiber contactors loaded with sorbent particles has been demonstrated experimentally as a novel and efficient process for postcombustion CO < inf > 2 < /inf > capture. One of the advantages of the process is the rapid heat and mass transfer enabled by the hollow fibers. This feature can achieve efficient heat integration by recycling spent hot and cold water. In this chapter, a dynamic optimization strategy was employed to find the optimal operating conditions of a hollow fiber RTSA process. In the optimization problem, dynamic heat integration is performed to minimize the utility cost for hot and cold water while maintaining sufficient CO < inf > 2 < /inf > throughput. The optimal operation was evaluated by a detailed technoeconomic analysis for a plant capacity of 550 MW.

DOI： 10.1016/B978-0-444-63472-6.00010-0

Scopus

Feedback Control of Multicomponent Salt Crystallization Reviewed

Griffin Daniel J., Kawajiri Yoshiaki, Grover Martha A., Rousseau Ronald W.

CRYSTAL GROWTH & DESIGN Vol. 15 ( 1 ) page： 305-317 2015.1

Controlled crystallization of salts from nuclear waste solutions Reviewed

Daniel Griffin, Martha Grover, Yoshiaki Kawajiri, Ronald Rousseau

Proceedings of Annual Waste Management 2015 page： . 2015

Optimization of two-stage cooling profile in unseeded batch crystallization Reviewed

King Jared C., Li Huayu, Grover Martha A., Kawajiri Yoshiaki, Rousseau Ronald W.

IFAC PAPERSONLINE Vol. 48 ( 8 ) page： 297-302 2015

Dynamic Modelling and Optimal Design of the Solid-Phase Reactive Chromatographic Separation System for Biomass Saccharification via Acid Hydrolysis Reviewed

Kanchanalai Pakkapol, Realff Matthew J., Kawajiri Yoshiaki

12TH INTERNATIONAL SYMPOSIUM ON PROCESS SYSTEMS ENGINEERING (PSE) AND 25TH EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING (ESCAPE), PT A Vol. 37 page： 929-934 2015

COMBINING ATR-FTIR AND FBRM FOR FEEDBACK ON CRYSTAL SIZE Reviewed

Griffin Daniel J., Grover Martha A., Kawajiri Yoshiaki, Rousseau Ronald W.

2015 AMERICAN CONTROL CONFERENCE (ACC) page： 4308-4313 2015

Dynamic Modelling and Optimal Design of the Solid-Phase Reactive Chromatographic Separation System for Biomass Saccharification via Acid Hydrolysis Reviewed

Kanchanalai Pakkapol, Realff Matthew J., Kawajiri Yoshiaki

12TH INTERNATIONAL SYMPOSIUM ON PROCESS SYSTEMS ENGINEERING (PSE) AND 25TH EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING (ESCAPE), PT A Vol. 37 page： 929-934 2015

Simulated moving bed chromatography designs for lanthanide and actinide separations using Reillex HPQ (TM) resin Reviewed

Sreedhar Balamurali, Hobbs David T., Kawajiri Yoshiaki

SEPARATION AND PURIFICATION TECHNOLOGY Vol. 136 page： 50-57 2014.11

Solid-Phase Reactive Chromatographic Separation System: Optimization-Based Design and Its Potential Application to Biomass Saccharification via Acid Hydrolysis Reviewed

Kanchanalai Pakkapol, Realff Matthew J., Kawajiri Yoshiaki

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH Vol. 53 ( 41 ) page： 15946-15961 2014.10

Evaluation of tertiary pyridine resin for the separation of lanthanides by simulated moving-bed chromatography Reviewed International coauthorship

Sreedhar Balamurali, Suzuki Tatsuya, Hobbs David T., Kawajiri Yoshiaki

JOURNAL OF SEPARATION SCIENCE Vol. 37 ( 20 ) page： 2892-2899 2014.10

Optimization of reactive simulated moving bed systems with modulation of feed concentration for production of glycol ether ester Reviewed

Agrawal Gaurav, Oh Jungmin, Sreedhar Balamurali, Tie Shan, Donaldson Megan E., Frank Timothy C., Schultz Alfred K., Bommarius Andreas S., Kawajiri Yoshiaki

JOURNAL OF CHROMATOGRAPHY A Vol. 1360 page： 196-208 2014.9

Multi-column chromatographic process development using simulated moving bed superstructure and simultaneous optimization - Model correction framework Reviewed

Sreedhar Balamurali, Kawajiri Yoshiaki

CHEMICAL ENGINEERING SCIENCE Vol. 116 page： 428-441 2014.9

Robust multicomponent IR-to-concentration model regression Reviewed

Griffin Daniel J., Grover Martha A., Kawajiri Yoshiaki, Rousseau Ronald W.

CHEMICAL ENGINEERING SCIENCE Vol. 116 page： 77-90 2014.9

Systematic optimization and experimental validation of ternary simulated moving bed chromatography systems Reviewed

Agrawal Gaurav, Sreedhar Balamurali, Kawajiri Yoshiaki

JOURNAL OF CHROMATOGRAPHY A Vol. 1356 page： 82-95 2014.8

Experimental Validation of Optimized Model-Based Startup Acceleration Strategies for Simulated Moving Bed Chromatography Reviewed International coauthorship

Bentley Jason, Li Suzhou, Kawajiri Yoshiaki

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH Vol. 53 ( 30 ) page： 12063-12076 2014.7

Modeling of rapid temperature swing adsorption using hollow fiber sorbents Reviewed

Rezaei Fateme, Subramanian Swernath, Kalyanaraman Jayashree, Lively Ryan P., Kawajiri Yoshiaki, Realff Matthew J.

CHEMICAL ENGINEERING SCIENCE Vol. 113 page： 62-76 2014.7

Application of an Empirical FBRM Model to Estimate Crystal Size Distributions in Batch Crystallization Reviewed

Li Huayu, Kawajiri Yoshiaki, Grover Martha A., Rousseau Ronald W.

CRYSTAL GROWTH & DESIGN Vol. 14 ( 2 ) page： 607-616 2014.2

Optimization and heat integration of hollow fiber based thermal swing adsorption process for CO2 capture from flue gas Reviewed

Swernath Subramanian, Rezaei Fateme, Kalyanaraman Jayashree, Lively Ryan. P., Realff Matthew J., Kawajiri Yoshiaki

PROCEEDINGS OF THE 8TH INTERNATIONAL CONFERENCE ON FOUNDATIONS OF COMPUTER-AIDED PROCESS DESIGN Vol. 34 page： 633-638 2014

Bayesian Estimation, Uncertainty Propagation and Design of Experiments for CO2 Adsorption on Amine Sorbents Reviewed

Kalyanaraman Jayashree, Kawajiri Yoshiaki, Realff Matthew J.

PROCEEDINGS OF THE 8TH INTERNATIONAL CONFERENCE ON FOUNDATIONS OF COMPUTER-AIDED PROCESS DESIGN Vol. 34 page： 345-350 2014

A methodology for monitoring concentrations of complex waste solutions Reviewed

Daniel Griffin, Martha Grover, Yoshiaki Kawajiri, Ronald Rousseau

Proceedings of Annual Waste Management (WM) Conference page： . 2014

Optimization and heat integration of hollow fiber based thermal swing adsorption process for CO2 capture from flue gas Reviewed

Swernath Subramanian, Rezaei Fateme, Kalyanaraman Jayashree, Lively Ryan. P., Realff Matthew J., Kawajiri Yoshiaki

PROCEEDINGS OF THE 8TH INTERNATIONAL CONFERENCE ON FOUNDATIONS OF COMPUTER-AIDED PROCESS DESIGN Vol. 34 page： 633-638 2014

Cost and Energy Savings Using an Optimal Design of Reverse Osmosis Membrane Pretreatment for Dilute Bioethanol Purification Reviewed

Kanchanalai Pakkapol, Lively Ryan P., Realff Matthew J., Kawajiri Yoshiaki

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH Vol. 52 ( 32 ) page： 11132-11141 2013.8

Simultaneous modeling and optimization of nonlinear simulated moving bed chromatography by the prediction-correction method Reviewed

Bentley Jason, Sloan Charlotte, Kawajiri Yoshiaki

JOURNAL OF CHROMATOGRAPHY A Vol. 1280 page： 51-63 2013.3

Prediction-Correction Method for Optimization of Simulated Moving Bed Chromatography Reviewed

Bentley Jason, Kawajiri Yoshiaki

AICHE JOURNAL Vol. 59 ( 3 ) page： 736-746 2013.3

Development of an empirical method relating crystal size distributions and FBRM measurements Reviewed

Li Huayu, Grover Martha A., Kawajiri Yoshiaki, Rousseau Ronald W.

CHEMICAL ENGINEERING SCIENCE Vol. 89 page： 142-151 2013.2

Thermally moderated hollow fiber sorbent modules in rapidly cycled pressure swing adsorption mode for hydrogen purification Reviewed

Lively Ryan P., Bessho Naoki, Bhandari Dhaval A., Kawajiri Yoshiaki, Koros William J.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY Vol. 37 ( 20 ) page： 15227-15240 2012.10

Comparison of various ternary simulated moving bed separation schemes by multi-objective optimization Reviewed

Agrawal Gaurav, Kawajiri Yoshiaki

JOURNAL OF CHROMATOGRAPHY A Vol. 1238 page： 105-113 2012.5

Optimization of ternary simulated moving bed separation by superstructure formulation Reviewed

Gaurav Agrawal, Yoshiaki Kawajiri

Proceedings of Foundations of Computer-Aided Process Operation (FOCAPO) page： . 2012

Optimal Process Configurations of Bioethanol Dehydration for Different Ethanol Inlet Concentrations and Throughputs Reviewed

Kanchanalai Pakkapol, Realff Matthew J., Kawajiri Yoshiaki

11TH INTERNATIONAL SYMPOSIUM ON PROCESS SYSTEMS ENGINEERING, PTS A AND B Vol. 31 page： 425-429 2012

Optimization of startup and shutdown operation of simulated moving bed chromatographic processes Reviewed International coauthorship

Li Suzhou, Kawajiri Yoshiaki, Raisch Joerg, Seidel-Morgenstern Andreas

JOURNAL OF CHROMATOGRAPHY A Vol. 1218 ( 25 ) page： 3876-3889 2011.6

Optimizing the separation of gaseous enantiomers by simulated moving bed and pressure swing adsorption Reviewed International coauthorship

Bentley Jason, Huang Qinglin, Kawajiri Yoshiaki, Eic Mladen, Seidel-Morgenstern Andres

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY Vol. 17 ( 1 ) page： 159-170 2011.2

Optimization of simulated moving bed chromatography with fractionation and feedback incorporating an enrichment step Reviewed International coauthorship

Li Suzhou, Kawajiri Yoshiaki, Raisch Joerg, Seidel-Morgenstern Andreas

21ST EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING Vol. 29 page： 818-822 2011

Optimal startup operation of simulated moving bed chromatographic processes Reviewed International coauthorship

IFAC Proceedings Volumes (IFAC-PapersOnline) Vol. 9 page： 733-738 2010.12

Language：English Publishing type：Research paper (international conference proceedings)

SMB represents one of the widely established periodic adsorption processes and its periodic and nonlinear dynamics presents a significant challenge to the formulation and solution of the optimal startup issue. A multistage startup concept allowing to adjust operating conditions stage-wise is proposed. The startup problem is then formulated aiming at driving the system towards the reference cyclic steady state (CSS) in an optimum manner. A tailored decomposition algorithm is developed to tackle the resulting optimization problem and guarantee numerical tractability. The feasibility of the solution approach is demonstrated on a binary separation with nonlinear competitive isotherms. It is found that the new startup policy dramatically reduces transient time and desorbent consumption. The startup performance in terms of product concentration and purity is also evaluated quantitatively. © 2009 IFAC.

DOI： 10.3182/20100705-3-BE-2011.0056

Scopus

Optimization of simulated moving bed chromatography with fractionation and feedback: Part II. Fractionation of both outlets Reviewed International coauthorship

Li Suzhou, Kawajiri Yoshiaki, Raisch Joerg, Seidel-Morgenstern Andreas

JOURNAL OF CHROMATOGRAPHY A Vol. 1217 ( 33 ) page： 5349-5357 2010.8

Optimization of simulated moving bed chromatography with fractionation and feedback: Part I. Fractionation of one outlet Reviewed International coauthorship

Li Suzhou, Kawajiri Yoshiaki, Raisch Joerg, Seidel-Morgenstern Andreas

Journal of Chromatography A Vol. 1217 ( 33 ) page： 5337 - 5348 2010.8

Interactive Multiobjective Optimization of Superstructure SMB Processes Reviewed International coauthorship

Hakanen Jussi, Kawajiri Yoshiaki, Biegler Lorenz T., Miettinen Kaisa

MULTIOBJECTIVE PROGRAMMING AND GOAL PROGRAMMING: THEORETICAL RESULTS AND PRACTICAL APPLICATIONS Vol. 618 page： 221-+ 2009

Comparison of configurations of a four-column simulated moving bed process by multi-objective optimization Reviewed

Kawajiri Yoshiaki, Biegler Lorenz T.

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY Vol. 14 ( 2-3 ) page： 433-442 2008.6

Large scale optimization strategies for zone configuration of simulated moving beds Invited Reviewed

Kawajiri Yoshiaki, Biegler Lorenz T.

COMPUTERS & CHEMICAL ENGINEERING Vol. 32 ( 1-2 ) page： 135-144 2008

Interactive multi-objective optimization for simulated moving bed processes Reviewed International coauthorship

Hakanen Jussi, Kawajiri Yoshiaki, Miettinen Kaisa, Biegler Lorenz T.

CONTROL AND CYBERNETICS Vol. 36 ( 2 ) page： 283-302 2007

Nonlinear programming superstructure for optimal dynamic operations of simulated moving bed processes Reviewed

Kawajiri Yoshiaki, Biegler Lorenz T.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH Vol. 45 ( 25 ) page： 8503-8513 2006.12

Large scale nonlinear optimization for asymmetric operation and design of Simulated Moving Beds Reviewed

Kawajiri Yoshiaki, Biegler Lorenz T.

JOURNAL OF CHROMATOGRAPHY A Vol. 1133 ( 1-2 ) page： 226-240 2006.11

Large-scale optimization strategies for zone configuration of simulated moving beds Reviewed

Kawajiri Yoshiaki, Biegler Lorenz T.

16TH EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING AND 9TH INTERNATIONAL SYMPOSIUM ON PROCESS SYSTEMS ENGINEERING Vol. 21 page： 131-136 2006

Sucrose recovery from affination syrup by chromatographic separation Invited

Naoko Suzuki, Yoshiaki Kawajiri, Nobuyuki Matsuura, Akira Suzuki, Yasuo Saito

International Sugar Journal Vol. 104 page： 221-227 2002.8

Publishing type：Research paper (other academic)

A system for the recovery of sucrose from affination syrup has been developed. The system consists of membrane filtration, softening using a spent NaCl stream, and Organo's New Simulated Moving Bed Chromatography, which is capable of separating three components. With the expected purity and recovery of sucrose with this system of 92-97% and 90-93%, respectively, this system will be a promising alternative for sugar refineries which seek improvements.

Robustness of decoupling control of cstr with uncertain dynamics

Eiji Nakanishi, Yoshiaki Kawajiri

Technology Reports of Kansai University Vol. 41 page： 89-104 1999.12

Publishing type：Research paper (bulletin of university, research institution)

The robustness of three kinds of PID decoupling control systems of CSTR with uncertain dynamics is investigated. It has been found that within 5K or 5% of concentration of setpoint change in temperature or concentration of reactant of CSTR, each control system is robust enough for there to be less than 10% modeling errors in frequency factor and heat of reaction. Among the modeling errors in kinetic parameters, that of activation energy gives the most significant effect on the robustness of a control system of CSTR. Computer simulations have shown that a PID linearizing control system is much less robust against modeling error in activation energy compared to the other two PID decoupling control systems.

Linearizing control of CSTR and its robust stabilization by H-infinity controller Reviewed

Eiji Nakanishi, Yoshiaki Kawajiri, Yoshihiro Hashimoto

Journal of Chemical Engineering of Japan Vol. 31 ( 5 ) page： 780-786 1998.2

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