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

Hideki Tanaka, Masakazu Matsumoto, Takuma Yagasaki

The Journal of Chemical Physics　2024/01/28　Research paper (scientific journal)

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

Hideki Tanaka, Masakazu Matsumoto, Takuma Yagasaki

The Journal of Chemical Physics　2023/11/21　Research paper (scientific journal)

Molecular Dynamics Study of the Antifouling Mechanism of Hydrophilic Polymer Brushes

Takuma Yagasaki, Nobuyuki Matubayasi

Langmuir　Vol. 39　No. 37　p. 13158-13168　2023/09/06　Research paper (scientific journal)

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

Hideki Tanaka, Masakazu Matsumoto, Takuma Yagasaki

The Journal of Chemical Physics　2023/06/14　Research paper (scientific journal)

Experimental and Theoretical Heterodyne-Detected Sum Frequency Generation Spectroscopy of Isotopically Pure and Diluted Water Surfaces

Shoichi Yamaguchi, Tetsuyuki Takayama, Yuki Goto, Takuhiro Otosu, Takuma Yagasaki

The Journal of Physical Chemistry Letters　2022/10/20　Research paper (scientific journal)

Experimental and Theoretical Raman Spectroscopy of Isotopically Pure and Diluted Ice VI

Tetsuyuki Takayama, Kota Kishi, Takuhiro Otosu, Takuma Yagasaki, Shoichi Yamaguchi

The Journal of Physical Chemistry C　2022/10/13　Research paper (scientific journal)

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.

Hideki Tanaka, Masakazu Matsumoto, Takuma Yagasaki

The Journal of Chemical Physics　2022/10/12　Research paper (scientific journal)

Raman spectroscopy of isotopically pure and diluted high‐ and low‐density amorphous ices

Senri Ishihara, Tetsuyuki Takayama, Miyuki Sakaguchi, Takuhiro Otosu, Takuma Yagasaki, Yoshiharu Suzuki, Shoichi Yamaguchi

Journal of Raman Spectroscopy　Vol. 53　No. 10　p. 1773-1784　2022/10　Research paper (scientific journal)

Molecular dynamics study of the interactions between a hydrophilic polymer brush on graphene and amino acid side chain analogues in water

Takuma Yagasaki, Nobuyuki Matubayasi

Physical Chemistry Chemical Physics　Vol. 24　No. 37　p. 22877-22888　2022　Research paper (scientific journal)

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

Hideki Tanaka, Takuma Yagasaki, Masakazu Matsumoto

The Journal of Chemical Physics　Vol. 155　No. 21　p. 214502-214502　2021/12/07　Research paper (scientific journal)

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

Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka

The Journal of Chemical Physics　Vol. 155　No. 16　p. 164502-164502　2021/10/11　Research paper (scientific journal)

Crystallization of Polyethylene Brushes and Its Effect on Interactions with Water

Takuma Yagasaki, Nobuyuki Matubayasi

Macromolecules　Vol. 54　No. 18　p. 8303-8313　2021/09/28　Research paper (scientific journal)

Novel Algorithm to Generate Hydrogen-Disordered Ice Structures

Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka

Journal of Chemical Information and Modeling　Vol. 61　No. 6　p. 2542-2546　2021/06/28　Research paper (scientific journal)

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

Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka

The Journal of Chemical Physics　Vol. 154　No. 9　p. 094502-094502　2021/03/07　Research paper (scientific journal)

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

Hideki Tanaka, Takuma Yagasaki, Masakazu Matsumoto

The Planetary Science Journal　Vol. 1　No. 3　p. 80-80　2020/12/01　Research paper (scientific journal)

Molecular dynamics study of grain boundaries and triple junctions in ice

Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

The Journal of Chemical Physics　Vol. 153　No. 12　p. 124502-124502　2020/09/28　Research paper (scientific journal)

Cage occupancy and dissociation enthalpy of hydrocarbon hydrates

Hideki Tanaka, Takuma Yagasaki, Masakazu Matsumoto

AIChE Journal　Vol. 67　No. 3　2020/08/26　Research paper (scientific journal)

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

Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

Journal of Chemical Theory and Computation　Vol. 16　No. 4　p. 2460-2473　2020/04/14　Research paper (scientific journal)

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, Masakazu Matsumoto

The Journal of Chemical Physics　Vol. 152　No. 7　p. 074501-074501　2020/02/21　Research paper (scientific journal)

On the role of intermolecular vibrational motions for ice polymorphs I: Volumetric properties of crystalline and amorphous ices

Hideki Tanaka, Takuma Yagasaki, Masakazu Matsumoto

The Journal of Chemical Physics　Vol. 151　No. 11　2019/09

Formation of hot ice caused by carbon nanobrushes

Takuma Yagasaki, Masaru Yamasaki, Masakazu Matsumoto, Hideki Tanaka

The Journal of Chemical Physics　Vol. 151　2019/08

Liquid-liquid separation of aqueous solutions: A molecular dynamics study

Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

The Journal of Chemical Physics　Vol. 150　2019/06

A Bayesian approach for identification of ice Ih, ice Ic, high density, and low density liquid water with a torsional order parameter

Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka

The Journal of Chemical Physics　Vol. 150　2019/06

Negative Thermal Expansivity of Ice: Comparison of the Monatomic mW Model with the All-Atom TIP4P/2005 Water Model

Muhammad Mahfuzh Huda, Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

Crystals　Vol. 9　No. 5　2019/05

Molecular Dynamics Study of Kinetic Hydrate Inhibitors: The Optimal Inhibitor Size and Effect of Guest Species

Yagasaki Takuma, Matsumoto Masakazu, Tanaka Hideki

The Journal of Physical Chemistry C　Vol. 123　No. 3　p. 1806-1816　2019

Phase diagram of ice polymorphs under negative pressure considering the limits of mechanical stability

Takahiro Matsui, Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

The Journal of Chemical Physics　Vol. 150　No. 4　2019/01

Adsorption of Kinetic Hydrate Inhibitors on Growing Surfaces: A Molecular Dynamics Study

Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

Journal of Physical Chemistry B　Vol. 122　No. 13　p. 3396-3406　2018/04/05　Research paper (scientific journal)

On the Thermodynamic Stability of Clathrate Hydrates VI: Complete Phase Diagram

Hideki Tanaka, Takuma Yagasaki, Masakazu Matsumoto

Journal of Physical Chemistry B　Vol. 122　No. 1　p. 297-308　2018/01/11　Research paper (scientific journal)

Phase Diagrams of TIP4P/2005, SPC/E, and TIP5P Water at High Pressure

Yagasaki Takuma, Matsumoto Masakazu, Tanaka Hideki

The Journal of Physical Chemistry B　Vol. 122　No. 31　p. 7718-7725　2018

On the phase behaviors of hydrocarbon and noble gas clathrate hydrates: Dissociation pressures, phase diagram, occupancies, and equilibrium with aqueous solution

TanakaHideki, YagasakiTakuma, MatsumotoMasakazu

The Journal of Chemical Physics　Vol. 149　No. 7　p. 074502-074502　2018　Research paper (scientific journal)

GenIce: Hydrogen-Disordered Ice Generator

Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka

JOURNAL OF COMPUTATIONAL CHEMISTRY　Vol. 39　No. 1　p. 61-64　2018/01　Research paper (scientific journal)

Phase Diagram of TIP4P/2005 Water at High Pressure

Masanori Hirata, Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

LANGMUIR　Vol. 33　No. 42　p. 11561-11569　2017/10　Research paper (scientific journal)

Communication: Hypothetical ultralow-density ice polymorphs

Takahiro Matsui, Masanori Hirata, Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

JOURNAL OF CHEMICAL PHYSICS　Vol. 147　No. 9　2017/09　Research paper (scientific journal)

Formation of Clathrate Hydrates of Water-Soluble Guest Molecules

Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

JOURNAL OF PHYSICAL CHEMISTRY C　Vol. 120　No. 38　p. 21512-21521　2016/09　Research paper (scientific journal)

Thermodynamic Stability of Ice II and Its Hydrogen-Disordered Counterpart: Role of Zero-Point Energy

Tatsuya Nakamura, Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka

JOURNAL OF PHYSICAL CHEMISTRY B　Vol. 120　No. 8　p. 1843-1848　2016/03　Research paper (scientific journal)

Mechanism of Slow Crystal Growth of Tetrahydrofuran Clathrate Hydrate

Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

JOURNAL OF PHYSICAL CHEMISTRY C　Vol. 120　No. 6　p. 3305-3313　2016/02　Research paper (scientific journal)

Anomalous thermodynamic properties of ice XVI and metastable hydrates

Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

PHYSICAL REVIEW B　Vol. 93　No. 5　2016/02　Research paper (scientific journal)

Chiral Ordering in Supercooled Liquid Water and Amorphous Ice

Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka

PHYSICAL REVIEW LETTERS　Vol. 115　No. 19　2015/11　Research paper (scientific journal)

Adsorption Mechanism of Inhibitor and Guest Molecules on the Surface of Gas Hydrates

Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY　Vol. 137　No. 37　p. 12079-12085　2015/09　Research paper (scientific journal)

Structure, dynamics and thermodynamic stability of high-pressure ices and clathrate hydrates

Takuma Yagasaki, Kazuhiro Himoto, Tatsuya Nakamura, Masakazu Matsumoto, Hideki Tanaka

MOLECULAR SIMULATION　Vol. 41　No. 10-12　p. 868-873　2015/08　Research paper (scientific journal)

Reply to ``Comment on `Spontaneous liquid-liquid phase separation of water' ''

Yagasaki Takuma, Matsumoto Masakazu, Tanaka Hideki

Phys. Rev. E　Vol. 91　No. 1　2015　Research paper (scientific journal)

Effects of thermodynamic inhibitors on the dissociation of methane hydrate: a molecular dynamics study

Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

PHYSICAL CHEMISTRY CHEMICAL PHYSICS　Vol. 17　No. 48　p. 32347-32357　2015　Research paper (scientific journal)

Dissociation of Methane Hydrate in Aqueous NaCl Solutions

Takuma Yagasaki, Masakazu Matsumoto, Yoshimichi Andoh, Susumu Okazaki, Hideki Tanaka

JOURNAL OF PHYSICAL CHEMISTRY B　Vol. 118　No. 40　p. 11797-11804　2014/10　Research paper (scientific journal)

Spontaneous liquid-liquid phase separation of water

Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

PHYSICAL REVIEW E　Vol. 89　No. 2　2014/02　Research paper (scientific journal)

Effect of Bubble Formation on the Dissociation of Methane Hydrate in Water: A Molecular Dynamics Study

Takuma Yagasaki, Masakazu Matsumoto, Yoshimichi Andoh, Susumu Okazaki, Hideki Tanaka

JOURNAL OF PHYSICAL CHEMISTRY B　Vol. 118　No. 7　p. 1900-1906　2014/02　Research paper (scientific journal)

Fluctuations and Relaxation Dynamics of Liquid Water Revealed by Linear and Nonlinear Spectroscopy

Takuma Yagasaki, Shinji Saito

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 64　Vol. 64　No. 1　p. 55-75　2013　Part of collection (book)

Energy relaxation of intermolecular motions in supercooled water and ice: A molecular dynamics study

Takuma Yagasaki, Shinji Saito

JOURNAL OF CHEMICAL PHYSICS　Vol. 135　No. 24　2011/12　Research paper (scientific journal)

A novel method for analyzing energy relaxation in condensed phases using nonequilibrium molecular dynamics simulations: Application to the energy relaxation of intermolecular motions in liquid water

Takuma Yagasaki, Shinji Saito

JOURNAL OF CHEMICAL PHYSICS　Vol. 134　No. 18　2011/05　Research paper (scientific journal)

Effects of Nonadditive Interactions on Ion Solvation at the Water/Vapor Interface: A Molecular Dynamics Study

Takuma Yagasaki, Shinji Saito, Iwao Ohmine

JOURNAL OF PHYSICAL CHEMISTRY A　Vol. 114　No. 48　p. 12573-12584　2010/12　Research paper (scientific journal)

Ultrafast energy relaxation and anisotropy decay of the librational motion in liquid water: A molecular dynamics study

Takuma Yagasaki, Junichi Ono, Shinji Saito

JOURNAL OF CHEMICAL PHYSICS　Vol. 131　No. 16　2009/10　Research paper (scientific journal)

Molecular Dynamics Simulation of Nonlinear Spectroscopies of Intermolecular Motions in Liquid Water

Takuma Yagasaki, Shinji Saito

ACCOUNTS OF CHEMICAL RESEARCH　Vol. 42　No. 9　p. 1250-1258　2009/09

Roles of the Ether Oxygen in Hydration of Tetrahydrofuran Studied by IR, NMR, and DFT Calculation Methods

Kazuko Mizuno, Yohko Masuda, Takuya Yamamura, Junya Kitamura, Hiroshi Ogata, Imre Bako, Yoshinori Tamai, Takuma Yagasaki

JOURNAL OF PHYSICAL CHEMISTRY B　Vol. 113　No. 4　p. 906-915　2009/01　Research paper (scientific journal)

Ultrafast intermolecular dynamics of liquid water: A theoretical study on two-dimensional infrared spectroscopy

Takuma Yagasaki, Shinji Saito

JOURNAL OF CHEMICAL PHYSICS　Vol. 128　No. 15　2008/04　Research paper (scientific journal)

A theoretical study on anomalous temperature dependence of pK(w) of water

T Yagasaki, K Iwahashi, S Saito, Ohmine, I

JOURNAL OF CHEMICAL PHYSICS　Vol. 122　No. 14　2005/04　Research paper (scientific journal)

A theoretical study on decomposition of formic acid in sub- and supercritical water

T Yagasaki, S Saito, Ohmine, I

JOURNAL OF CHEMICAL PHYSICS　Vol. 117　No. 16　p. 7631-7639　2002/10　Research paper (scientific journal)