NEWS

Novel Algorithm to Generate Hydrogen-Disordered Ice Structures

Last update: June 13, 2021

A new paper from our group has been published. Matsumoto, Masakazu, Takuma Yagasaki, and Hideki Tanaka. 2021. "Novel Algorithm to Generate Hydrogen-Disordered Ice Structures ." Journal of Chemical Information and Modeling, https://doi.org/10.1021/acs.jcim.1c00440. There is a growing demand for computer simulations of ice, which is composed of a large number of molecules, to study the behavior of molecules dissolved in small amounts in ice and to search for new crystal structures. Unlike ordin ... [Detail]

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

Last update: December 18, 2020

Our paper has been published. Tanaka, H, Yagasaki, T, Matsumoto, M. On the Occurrence of Clathrate Hydrates in Extreme Conditions: Dissociation Pressures and Occupancies at Cryogenic Temperatures with Application to Planetary Systems Planet. Sci. J., Volume 1, Number 3 doi:10.3847/PSJ/abc3c0   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 inte ... [Detail]

Cage occupancy and dissociation enthalpy of hydrocarbon hydrates

Last update: October 27, 2020

Our paper has been published. Tanaka, H, Yagasaki, T, Matsumoto, M. Cage occupancy and dissociation enthalpy of hydrocarbon hydrates. AIChE J. 2020;e17009. doi:10.1002/aic.17009   An elaborated statistical mechanical theory on clathrate hydrates is applied to exploration of their phase equilibria and dissociation enthalpies. The experimental dissociation pressures of methane, ethane, acetylene, and propane hydrates are well recovered by the method we have proposed. We estimate water ... [Detail]

Molecular dynamics study of grain boundaries and triple junctions in ice

Last update: September 24, 2020

Our paper has been published.   Molecular dynamics study of grain boundaries and triple junctions in ice T. Yagasaki, M. Matsumoto, and H. Tanaka, J. Chem. Phys. 153, 124502 (2020); DOI:10.1063/5.0021635 [Detail]

Lennard-Jones Parameters Determined to Reproduce the Solubility of NaCl and KCl in SPC/E, TIP3P, and TIP4P/2005 Water

Last update: June 25, 2020

Our paper has been published.   Lennard-Jones Parameters Determined to Reproduce the Solubility of NaCl and KCl in SPC/E, TIP3P, and TIP4P/2005 Water  T. Yagasaki, M. Matsumoto, and H. Tanaka, J. Chem. Theory Comput. 16, 2460 (2020). DOI:10.1021/acs.jctc.9b00941 [Detail]

Atomic vibrational amplitudes and localization of phonons in ordered and disordered ices

Last update: March 5, 2020

Our paper has been published.   On the role of intermolecular vibrational motions for ice polymorphs. II. Atomic vibrational amplitudes and localization of phonons in ordered and disordered ices Hideki Tanaka, Takuma Yagasaki, and Masakazu Matsumoto J. Chem. Phys. 152, 074501 (2020). DOI:0.1063/1.5139697         [Detail]

Volumetric properties of crystalline and amorphous ices

Last update: October 11, 2019

Our paper has been published.   On the role of intermolecular vibrational motions for ice polymorphs I: Volumetric properties of crystalline and amorphous ices  Hideki Tanaka, Takuma Yagasaki, and Masakazu Matsumoto J. Chem. Phys. 151, 114501 (2019) DOI:0.1063/1.5119748   The mole volume, thermal expansivity, and the isothermal compressibility was calculated using the quasi-harmonic approximation for various ice phases including amorphous solids.      ... [Detail]

Formation of Hot Ice Caused by Carbon Nanobrushes

Last update: August 9, 2019

“Merry” and “tragical”? “Tedious” and “brief”? That is hot ice and wondrous strange snow. How shall we find the concord of this discord? -- William Shakespeare Our group's new paper has been published.   Immersing carbon nanotube brushes in water may freeze the water at temperatures much higher than normal freezing points.   In the past, there have been many attempts to control the melting point of water by mixing it with liquid ... [Detail]

Liquid-Liquid Separation of Aqueous Solutions: A Molecular Dynamics Study

Last update: June 24, 2019

A new research paper of our group has been published.   Takuma Yagasaki, Masakazu Matsumoto, and Hideki Tanaka  Liquid-Liquid Separation of Aqueous Solutions: A Molecular Dynamics Study  J. Chem. Phys. 150, 214506 (2019). [https://doi.org/10.1063/1.5096429 DOI: 10.1063/1.5096429]   In the liquid-liquid phase transition scenario, supercooled water separates into the high density liquid (HDL) and low density liquid (LDL) phases at temperatures lower than the second criti ... [Detail]

A Bayesian Approach for Identification of Ice Ih, ice Ic, High Density and Low Density Liquid Water with a Torsional Order Parameter

Last update: June 24, 2019

A new paper from our group has been published.   Masakazu Matsumoto, Takuma Yagasaki, and Hideki Tanaka A Bayesian Approach for Identification of Ice Ih, ice Ic, High Density and Low Density Liquid Water with a Torsional Order Parameter  J. Chem. Phys. 150, 214504 (2019). DOI: 10.1063/1.5096556   Focusing on the dihedral angle distribution of the hydrogen bond network, we developed a new analysis method to distinguish ice, water, and supercooled liquid water on a molecular ... [Detail]

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