Faculty Profiles - YAMAGUCHI, Tsuyoshi

Papers - YAMAGUCHI, Tsuyoshi

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Nonequilibrium free-energy profile of charge-transfer reaction in polarizable solvent studied using solvent-polarizable three-dimensional reference interaction-site model theory Reviewed

JOURNAL OF CHEMICAL PHYSICS Vol. 153 ( 3 ) page： 034502 2020.7

Energy-Saving CO2 Capture by H-2 Gas Stripping for Integrating CO2 Separation and Conversion Processes Reviewed

ACS SUSTAINABLE CHEMISTRY & ENGINEERING Vol. 8 ( 23 ) page： 8732 - 8740 2020.6

Development of a solvent-polarizable three-dimensional reference interaction-site model theory (vol 152, 114108, 2020) Reviewed

Yoshida Norio, Yamaguchi Tsuyoshi

JOURNAL OF CHEMICAL PHYSICS Vol. 152 ( 18 ) page： 189904 2020.5

Development of a solvent-polarizable three-dimensional reference interaction-site model theory Reviewed

Norio Yoshida, Tsuyoshi Yamaguchi

Journal of Chemical Physics Vol. 152 ( 11 ) page： 114108 2020.3

Carbon Dioxide Absorption Heat in Liquid-Liquid and Solid-Liquid Phase-Change Solvents Using Continuous Calorimetry Reviewed

Tran Khuyen V. B., Ando Ryuya, Yamaguchi Tsuyoshi, Machida Hiroshi, Norinaga Koyo

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH Vol. 59 ( 8 ) page： 3475 - 3484 2020.2

Dynamic Chelate Effect on the Li+-Ion Conduction in Solvate Ionic Liquids Reviewed

Arai Nana, Watanabe Hikari, Yamaguchi Tsuyoshi, Seki Shiro, Ueno Kazuhide, Dokko Kaoru, Watanabe Masayoshi, Kameda Yasuo, Buchner Richard, Umebayashi Yasuhiro

JOURNAL OF PHYSICAL CHEMISTRY C Vol. 123 ( 50 ) page： 30228 - 30233 2019.12

Modelling of CO2 solubility in phase separation solvent composed of amine/ether/water system for CO2 capture Reviewed

Machida Hiroshi, Ando Ryuya, Esaki Takehiro, Yamaguchi Tsuyoshi, Norinaga Koyo

JOURNAL OF MOLECULAR LIQUIDS Vol. 292 2019.10

Composition Dependence of Translation-Orientation Coupling Constant in the Mixture of n-pentane and 2,2-dimethylpropane Studied by Molecular Dynamics Simulation Reviewed

Matsuoka Tatsuro, Yatsuya Masaki, Yamaguchi Tsuyoshi

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN Vol. 88 ( 9 ) 2019.9

Effect of Molecular Orientational Correlations on Solvation Free Energy Computed by Reference Interaction Site Model Theory Reviewed

Tanimoto Shoichi, Yoshida Norio, Yamaguchi Tsuyoshi, Ten-no Seiichiro L., Nakano Haruyuki

JOURNAL OF CHEMICAL INFORMATION AND MODELING Vol. 59 ( 9 ) page： 3770 - 3781 2019.9

Relation between Anharmonicity of Free-Energy Profile and Spectroscopy in Solvation Dynamics: Differences in Spectral Broadening and Peak Shift in Transient Hole-Burning Spectroscopy Studied by Equilibrium Molecular Dynamics Simulation Reviewed

Yamaguchi Tsuyoshi, Yoshida Norio, Nishiyama Katsura

JOURNAL OF PHYSICAL CHEMISTRY B Vol. 123 ( 32 ) page： 7036 - 7042 2019.8

Shear Thinning and Nonlinear Structural Deformation of Ionic Liquids with Long Alkyl Chains Studied by Molecular Dynamics Simulation Reviewed

Yamaguchi Tsuyoshi

JOURNAL OF PHYSICAL CHEMISTRY B Vol. 123 ( 29 ) page： 6260 - 6265 2019.7

High-frequency shear viscosity and ionic mobility of solutions of polyethylene glycol in ionic liquids

Yamaguchi Tsuyoshi, Kikuzawa Takujiro

JOURNAL OF MOLECULAR LIQUIDS Vol. 284 page： 252 - 257 2019.6

Collective Mesoscale Dynamics of Liquid 1-Dodecanol Studied by Neutron Spin-Echo Spectroscopy with Isotopic Substitution and Molecular Dynamics Simulation Reviewed International coauthorship

Yamaguchi Tsuyoshi, Faraone Antonio, Nagao Michihiro

JOURNAL OF PHYSICAL CHEMISTRY B Vol. 123 ( 1 ) page： 239 - 246 2019.1

Degradation Test for Energy-Saving CO<inf>2</inf> Absorbent based on Phase Separation Type Solvent by Aqueous (Amine + Ether) Solution

Maeda N., Kishimoto A., Machida H., Yamaguchi T.

GHGT 2018 - 14th International Conference on Greenhouse Gas Control Technologies 2018

Publisher：GHGT 2018 - 14th International Conference on Greenhouse Gas Control Technologies

The unique phase separation type amine/ether absorbent is expected to realize the CO2 separation process with low-energy consumption (1.5GJ/ton-CO2). In this study, a degradation test of the absorbent under thermal load of liquid regeneration was conducted in order to clarify 1) the behavior of its performance declination for CO2 capture and 2) the behavior of amine loss mainly caused by generation of by-product. The regeneration condition was chosen based on two assumptions that a) most likely to damage to the solution, which means high-oxidation atmosphere containing oxygen and sulfur oxide, and b) adopting actual operating temperature when absorbing or desorbing. As a result, only a small amount of the CO2 capture capability was lost through 48 hours cyclic thermal load of 50-90 °C. Consequently, it was found that the phase separation type solvent could be durable enough for the practical use. Besides, the running cost associated with make-up amine might be drastically reduced.

Scopus

Energy-saving CO<inf>2</inf> Capture Process Using Phase Separation Type Solvent by Aqueous (amine + ether) Solution

Machida H., Takehiro E., Yamaguchi T., Norinaga K., Kishimoto A., Akiyama K., Nishimura M.

GHGT 2018 - 14th International Conference on Greenhouse Gas Control Technologies 2018

Publisher：GHGT 2018 - 14th International Conference on Greenhouse Gas Control Technologies

We have developed the phase separation solvent for CO2 capture. Our developed solvent consists amine, organic solvent and water and shows single liquid phase before CO2 absorption though it shows two liquid phases after CO2 absorption. Feature of phase separation solvent is reducing temperature difference between absorber and stripper. We apply the heat pump system for CO2 separation and evaluate the energy consumption. Low temperature swing process saves energy requirement for CO2 capture process with highly-effective reaction-heat recovering. To evaluate the CO2 capture system with our solvent, screening test for amine and organic solvent combination and CO2 solubility measurement were examined. In the phase separation test, three types of solvents were obtained by combining amine and ether, that is, no phase separation with CO2 scrubbing, phase separation with CO2 scrubbing, and thoroughly immiscible. The phase behaviour depends on the hydrophobicity of amines or organic solvents, and the types of solvents were classified using the hydrophobic parameter.

Scopus

Development of phase separation solvent for CO2 capture by aqueous (amine plus ether) solution

Machida Hiroshi, Oba Kazuki, Tomikawa Takashi, Esaki Takehiro, Yamaguchi Tsuyoshi, Horizoe Hirotoshi

JOURNAL OF CHEMICAL THERMODYNAMICS Vol. 113 page： 64 - 70 2017.10

A method for protein structure sampling under three-dimensional reference interaction site model solvation based on hybrid Monte Carlo framework Reviewed

Norio Yoshida, Tsuyoshi Yamaguchi

Journal of Molecular Liquids Vol. 385 2023.9

Effects of angular momentum and thermostat on molecular dynamics simulation of single-chain conformation in an implicit solvent Reviewed

Tsuyoshi Yamaguchi, Song-Ho Chong, Norio Yoshida

JOURNAL OF MOLECULAR LIQUIDS Vol. 385 2023.9

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

The effect of angular momentum on single-chain conformation in an implicit solvent model was investigated by molecular dynamics simulation. The distribution of the end-to-end distance depends on whether the angular momentum of the entire molecule is fixed or thermalized, and these two distributions can be transformed from the one to the other through the reweighting method. In addition, depending on the thermostat, the thermalization of the angular momentum becomes insufficient even if no constraint is imposed on the angular momentum, resulting in the distortion of the distribution of chain conformation. These results suggest the importance of the choice of thermostat that enables the thermalization of the angular momentum.

DOI： 10.1016/j.molliq.2023.122311

Web of Science

Scopus

Durability and fire-hazardous-risk evaluation of unique phase separation solvent using high-boiling-point amine and ether Reviewed

Maeda N., Kishimoto A., Machida H., Yamaguchi T., Yanase K., Norinaga K.

International Journal of Greenhouse Gas Control Vol. 114 2022.2

Language：English Publishing type：Research paper (scientific journal) Publisher：International Journal of Greenhouse Gas Control

Durability and fire hazard risk evaluations were conducted to determine the process feasibility of a unique phase separation solvent with a low regeneration temperature (90 °C) consisting of an amine, ether, and a small amount of water. The results are as follows. I) The amine degradation rate of the phase separation solvent was determined to be less than 1/10 of that of monoethanolamine, which was attributed to the high oxidative resistance and low regeneration temperature of the former. II) The composition of the gas that formed in the absorber was completely out of the combustible range during the treatment of 6% oxygen-containing gas on a dry basis. Therefore, we believe that this phase separation solvent is applicable to the treatment of exhaust gas from coal-fired thermal power plants and can realize stable operation with a small amount of amine required for replenishment.

DOI： 10.1016/j.ijggc.2021.103532

Scopus

Fluctuation in diethylene glycol diethyl ether/water mixtures near the lower critical solution temperature studied by small- and wide-angle x-ray scattering and thermodynamic calculation Reviewed

Yanase K., Tran K.V.B., Yamaguchi T., Machida H., Norinaga K.

Journal of Molecular Liquids Vol. 346 2022.1

Language：English Publishing type：Research paper (scientific journal) Publisher：Journal of Molecular Liquids

We studied local structure of diethylene glycol diethyl ether (DEGDEE)-water mixtures near the lower critical solution temperature (LCST) by means of simultaneous small- and wide-angle x-ray scattering measurement and thermodynamic calculation based on the activity coefficient model. Long-wavelength limits of structure factors SNN(0), SCC(0), and SNC(0), which respectively represent mean square fluctuations in the particle number, the concentration, and their cross correlation, are determined from scattering intensity extrapolated to the zero scattering vector and thermodynamic quantities according to the Bhatia and Thornton formula. SNN(0) and SCC(0) exhibit maxima near critical concentration. We found that difference between partial molar volumes of water and DEGDEE essentially results in SNN(0) values being one order of magnitude larger than SCC(0) values. Further, we determined Kirkwood-Buff (KB) integrals to clarify a mixing state of the solution from a mesoscopic point of view. The KB integrals also exhibit extrema near critical concentration. These results demonstrate self-segregations of both DEGDEE and water in a nanometer length scale even at homogeneous solution states, which can be regarded as a precursor of the macroscopic phase separation. Concentration dependence of the wide-angle scattering curve suggests that the short-range structure, whose length scale is sub-nanometer, moderately changes between the intrinsic bulk structures of DEGDEE and water. Comparison of the KB integrals with those determined by the activity coefficient model using non-random two-liquid equation is presented and effects of the fluctuation on the phase behavior are discussed.

DOI： 10.1016/j.molliq.2021.117830

Scopus

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Papers - YAMAGUCHI, Tsuyoshi