研究者詳細 - 松本　正和

論文 - 松本　正和

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On the phase behaviors of CH4–CO2 binary clathrate hydrates: Equilibrium with aqueous phase 査読

Hideki Tanaka, Masakazu Matsumoto, Takuma Yagasaki

The Journal of Chemical Physics 2024年12月

Multitwinned Ice Nanocrystals. 査読国際共著国際誌

Xuan Zhang, Masakazu Matsumoto, Zhisen Zhang, Kenji Mochizuki

ACS nano 2024年10月

記述言語：英語掲載種別：研究論文（学術雑誌）

Multitwinned nanocrystals are commonly found in substances that preferentially adopt tetrahedral local arrangements, but not yet in water crystals. Ice nanocrystals are pivotal in cloud microphysics, and their surfaces become increasingly prominent in determining structure as crystal size decreases. Nevertheless, discussions on nanocrystal structures have predominantly centered on ice polymorphs observed in bulk: hexagonal (Ih), cubic (Ic), and stacking-disordered (Isd) ices. Here, we demonstrate, through molecular dynamics (MD) simulations, that decahedral and icosahedral nanocrystals form from liquid water droplets of a few nanometers in size without violating the ice rule. The brute force spontaneous crystallization is conducted using the mW model, and the thermodynamic stability is examined using the TIP4P/Ice model. During the crystallization process, the formation of twin boundaries precedes the emergence of centers exhibiting 5-fold and icosahedral symmetry. The free energy calculation suggests the icosahedron has comparable stability with ice Ih nanocrystal. The frequent occurrence of these unreported ice nanocrystals aligns with the fact that natural polycrystalline snow crystals predominantly display a 70.5-degree angle between the Ih c-axes of adjacent branches. Moreover, we show that the formation of multitwinned ice nanocrystals is enhanced within a fullerene, providing a potential avenue for experimental observations.

DOI： 10.1021/acsnano.4c07226

PubMed

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Stability mechanism of crystalline CO2 and Xe 査読

Hideki Tanaka, Masakazu Matsumoto, Takuma Yagasaki, Munetaka Takeuchi, Yoshihito Mori, Takumi Kono

The Journal of Chemical Physics 2024年8月

GenIce-core: Efficient algorithm for generation of hydrogen-disordered ice structures 査読

Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka

The Journal of Chemical Physics 2024年3月

氷の高次構造と均衡原理査読

松本正和, 二井矢圭佑, 田中秀樹

日本結晶学会誌 66 ( 1 ) 39 - 47 2024年2月

Cage occupancies of CH4, CO2, and Xe hydrates: Mean field theory and grandcanonical Monte Carlo simulations 査読

Hideki Tanaka, Masakazu Matsumoto, Takuma Yagasaki

The Journal of Chemical Physics 2024年1月

Efficiency and energy balance for substitution of CH4 in clathrate hydrates with CO2 under multiple-phase coexisting conditions 招待査読

Hideki Tanaka, Masakazu Matsumoto, Takuma Yagasaki

The Journal of Chemical Physics 2023年11月

On the phase behaviors of CH4–CO2 binary clathrate hydrates: Two-phase and three-phase coexistences 査読

Hideki Tanaka, Masakazu Matsumoto, Takuma Yagasaki

The Journal of Chemical Physics 2023年6月

On the role of intermolecular vibrational motions for ice polymorphs. IV. Anisotropy in the thermal expansivity and the nonaffine deformation for ice IX and III 査読

Hideki Tanaka, Masakazu Matsumoto, Takuma Yagasaki

The Journal of Chemical Physics 2022年11月

Structure Selectivity of Mixed Gas Hydrates and Group 14 Clathrates 査読

Masakazu Matsumoto, Hideki Tanaka

Energy & Fuels 2022年9月

On the role of intermolecular vibrational motions for ice polymorphs. III. Mode characteristics associated with negative thermal expansion 査読

Hideki Tanaka, Takuma Yagasaki, Masakazu Matsumoto

The Journal of Chemical Physics 155 ( 21 ) 214502 - 214502 2021年12月

On the anomalous homogeneity of hydrogen-disordered ice and its origin 査読

Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka

The Journal of Chemical Physics 155 ( 16 ) 164502 - 164502 2021年10月

Novel Algorithm to Generate Hydrogen-Disordered Ice Structures 査読

Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka

Journal of Chemical Information and Modeling 61 ( 6 ) 2542 - 2546 2021年6月

Formation of hot ice caused by carbon nanobrushes. II. Dependency on the radius of nanotubes 査読

Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka

The Journal of Chemical Physics 154 ( 9 ) 094502 - 094502 2021年3月

Cage occupancy and dissociation enthalpy of hydrocarbon hydrates 査読

Hideki Tanaka, Takuma Yagasaki, Masakazu Matsumoto

AIChE Journal 67 ( 3 ) 2021年3月

On the Occurrence of Clathrate Hydrates in Extreme Conditions: Dissociation Pressures and Occupancies at Cryogenic Temperatures with Application to Planetary Systems 査読

Hideki Tanaka, Takuma Yagasaki, Masakazu Matsumoto

The Planetary Science Journal 1 ( 3 ) 80 - 80 2020年12月

担当区分：最終著者記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：American Astronomical Society

<title>Abstract</title>
We investigate the thermodynamic stability of clathrate hydrates at cryogenic temperatures from the 0 K limit to 200 K in a wide range of pressures, covering the thermodynamic conditions of interstellar space and the surface of the hydrosphere in satellites. Our evaluation of the phase behaviors is performed by setting up quantum partition functions with variable pressures on the basis of a rigorous statistical mechanics theory that requires only the intermolecular interactions as input. Noble gases, hydrocarbons, nitrogen, and oxygen are chosen as the guest species, which are key components of the volatiles in such satellites. We explore the hydrate/water two-phase boundary of those clathrate hydrates in water-rich conditions and the hydrate/guest two-phase boundary in guest-rich conditions, either of which occurs on the surface or subsurface of icy satellites. The obtained phase diagrams indicate that clathrate hydrates can be in equilibrium with either water or the guest species over a wide range far distant from the three-phase coexistence condition and that the stable pressure zone of each clathrate hydrate expands significantly on intense cooling. The implication of our findings for the stable form of water in Titan is that water on the surface exists only as clathrate hydrate with the atmosphere down to a shallow region of the crust, but clathrate hydrate in the remaining part of the crust can coexist with water ice. This is in sharp contrast to the surfaces of Europa and Ganymede, where the thin oxygen air coexists exclusively with pure ice.

DOI： 10.3847/PSJ/abc3c0

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その他リンク： https://iopscience.iop.org/article/10.3847/PSJ/abc3c0

Molecular dynamics study of grain boundaries and triple junctions in ice 査読

Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

The Journal of Chemical Physics 153 ( 12 ) 124502 - 124502 2020年9月