Faculty Profiles - KAWAJIRI Yoshiaki

Papers - KAWAJIRI Yoshiaki

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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

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Papers - KAWAJIRI Yoshiaki