NEWS
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]
Negative Thermal Expansivity of Ice: Comparison of the Monatomic mW Model with the All-Atom TIP4P/2005 Water Model
Last update: May 15, 2019
Mahfuzh Huda, Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka Negative Thermal Expansivity of Ice: Comparison of the Monatomic mW Model with the All-Atom TIP4P/2005 Water Model Crystals, 9(5), 248 (2019). DOI:10.3390/cryst9050248 Ordinary substances shrink as the temperature decreases, but ice expands at very low temperatures. This phenomenon, called the negative thermal expansion of ice, is one of the abnormal properties of water. (Liquid water also exhibits a negative ther ... [Detail]
Molecular dynamics study of kinetic hydrate inhibitors: The optimal inhibitor size and effect of guest species
Last update: January 29, 2019
Our paper has been published in JPCC. Takuma Yagasaki, Masakazu Matsumoto, and Hideki Tanaka Molecular Dynamics Study of Kinetic Hydrate Inhibitors: The Optimal inhibitor Size and Effect of Guest Species. J. Phys. Chem. C 123, 1806 (2019). https://pubs.acs.org/doi/10.1021/acs.jpcc.8b09834 Kinetic hydrate inhibitors (KHIs) are water soluble polymers that bind to the hydrate surface and ratard crystal growth. Experimental studies have shown that small oligomres inhibit h ... [Detail]
Phase diagram of ice polymorphs under negative pressure considering the limits of mechanical stability
Last update: January 29, 2019
Our new research paper has been published. Takahiro Matsui, Takuma Yagasaki, Masakazu Matsumoto, and Hideki Tanaka Phase diagram of ice polymorphs under negative pressure considering the limits of mechanical stability J. Chem. Phys. 150, 041102 (2019) DOI:10.1063/1.5083021 Although the most stable phase in the negative pressure region (in a stretched state) is a gas phase, the crystal can also exist as a metastable state. Regarding water, crystal ice XVI with l ... [Detail]
On the phase behaviors of hydrocarbon and noble gas clathrate hydrates
Last update: August 19, 2018
A paper from our group was published in J. Chem. Phys. Tanaka, H., Yagasaki, T. & Matsumoto, M. On the phase behaviors of hydrocarbon and noble gas clathrate hydrates: Dissociation pressures, phase diagram, occupancies, and equilibrium with aqueous solution. J. Chem. Phys. 149, 074502 2018). DOI: 10.1063/1.5044568 Clathrate hydrate represented by methane hydrate is a solid solution in which gas molecules and water are crystallized together. Usually, for crystals consisting of two or ... [Detail]
Phase Diagrams of TIP4P/2005, SPC/E, and TIP5P Water at High Pressure
Last update: August 9, 2018
Our paper has been published. Yagasaki, T., Matsumoto, M. & Tanaka, H. Phase Diagrams of TIP4P/2005, SPC/E, and TIP5P Water at High Pressure. J. Phys. Chem. B 122, 7718-7725 (2018). https://pubs.acs.org/doi/10.1021/acs.jpcb.8b04441 Normal ice has a hexagonal crystal structure with low density and floats on liquid water. However, at high pressures above 2000 atmospheres, the crystal structure changes and its density is higher than liquid. Thus, when high pressure is ap ... [Detail]
Adsorption of Kinetic Hydrate Inhibitors on Growing Surfaces: A Molecular Dynamics Study
Last update: June 14, 2018
Our paper has been published. Yagasaki, T.; Matsumoto, M.; Tanaka, H., Adsorption of Kinetic Hydrate Inhibitors on Growing Surfaces: A Molecular Dynamics Study. J. Phys. Chem. B 2018, 122, 3396-3406. https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.7b10356 [Detail]
On the Thermodynamic Stability of Clathrate Hydrates VI: Complete Phase Diagram
Last update: May 28, 2018
Our paper has been published. H. Tanaka, T. Yagasaki, and M. Matsumoto, J. Phys. Chem. B 122, 297 (2018). A theoretical methodology for calculation of the thermodynamic stability of methane hydrate in temperature-pressure-composition space is presented in this paper. http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.7b10581 [Detail]
GenIce: Hydrogen-Disordered Ice Generator
Last update: May 28, 2018
Our paper has been published. M. Matsumoto, T. Yagasaki, and H. Tanaka, J. Comput. Chem. 39, 61 (2018). GenIce is a tool to generate structures of various ice and clathrate hydrates. http://onlinelibrary.wiley.com/doi/10.1002/jcc.25077/full [Detail]
Hypothetical ultralow-density ice polymorphs
Last update: March 1, 2018
Our paper has been published. T. Matsui, M. Hirata, T. Yagasaki, M. Matsumoto, and H. Tanaka, J. Chem. Phys. 147, 091101 (2017). Okayama University Press Release (Sep. 8, 2017) American Institute of Physics Press Release "Aeroices: Newly Discovered Ultralow-Density Ice" (Sep. 7, 2017) [Detail]
