Graduate School of Science and Engineering（Science）
理工学専攻（物理科学）
日本語
Update date：2024/12/09
Associate Professor
Miyata Tatsuhiko

Education

  1. Kyoto University1998
  2. Kyoto University1998
  3. Kyoto University2001
  4. Kyoto University2001

Degree

  1. Doctor of EngineeringKyoto University

Research Interests

  1. Statistical Mechanics
  2. Molecular Simulation
  3. Biophysics
  4. Solution Chemistry
  5. 統計力学
  6. 分子シミュレーション
  7. 生物物理
  8. 溶液化学

Research Projects

  1. 熱力学量を正確に計算することを目指したOZ理論の改良基盤研究(C)Principal investigator
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Books and Other Publications

  1. Molecular basics of liquids and liquid-based materialsTatsuhiko MiyataMolecular Theory of Solution for Solvation Thermodynamics (pp.117-pp.168)Springer2022/01/059811653941
  2. 材料表面の親水・親油の評価と制御設計宮田竜彦 吉田紀生液体の統計力学理論による分子認識・会合過程に関する研究（pp.541-pp.544）テクノシステム2016
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Papers

  1. Study of the thermodynamic inconsistency of the potential of mean force calculated using the integral equation theory of molecular liquids2024/07Tatsuhiko Miyata Shoma Ito Koga Hyodo Kenta ShinmotoPhysica A: Statistical Mechanics and its Applications646, 129890-1-129890-20Research paper (scientific journal)10.1016/j.physa.2024.129890Elsevier BV
  2. A study on the extension of correlation functions obtained from molecular dynamics simulations by the Ornstein–Zernike theory for modeled molten salts2023/11/01Tatsuhiko Miyata Yu Funahara Seiya Omori Taro ShinjoAIP Advances13/ 11, 115322-1-115322-10Research paper (scientific journal)10.1063/5.0180366URLAIP PublishingWe extend the correlation functions obtained by molecular dynamics (MD) simulation for a molten salt modeled as a superposition of the Lennard-Jones (LJ) and Coulomb potentials using the hybrid closure method, which employs the Ornstein–Zernike (OZ) theory coupled with a closure relation. An appropriate distance for switching the short-range MD part and the long-range OZ part is determined by monitoring the isothermal compressibility, excess internal energy, and pressure. The Kobryn–Gusarov–Kovalenko (KGK) closure relation is mainly employed for the hybrid closure method (MD–KGK hybrid closure). The hybrid closure with either the hypernetted chain (HNC) or Kovalenko–Hirata (KH) closure was also tested to confirm that the performance was almost equivalent to one another among the MD–HNC, MD–KH, and MD–KGK methods. The bridge function for the model molten salt is extracted using the MD–KGK hybrid closure method. At a high-density state, the bridge function shows a steep increase in the repulsive core region, as is often observed for simple fluids, whereas when the density is relatively low, the bridge function for the cation–anion pair shows a downward-sloping behavior. Furthermore, the accuracies of excess internal energy, pressure, and isothermal compressibility were also examined for the HNC, KH, and KGK approximations. For molten salt systems, these approximations exhibited a similar behavior to those for monatomic LJ fluids, especially in the high-density state. The analysis of the integrand for excess internal energy and pressure is also discussed.
  3. A study on the approximated angular averaging of distribution functions obtained from the Ornstein–Zernike theory for diatomic solutes consisting of fused Lennard-Jones particles immersed in a Lennard–Jones monatomic solvent2023/10Tatsuhiko Miyata Kazuki Fukuma Tatsuhiro KiuchiJournal of Molecular Liquids388, 122803-1-122803-12Research paper (scientific journal)10.1016/j.molliq.2023.122803Elsevier BV
  4. Integral equation study of effective attraction between like-charged particles mediated by cations: Comparison between IPY2 and HNC closures2022/10/10Michika Takeda Kotetsu Maruyama Ryo Akiyama Tatsuhiko MiyataEurophysics Letters140/ 1, 17001-p1-17001-p7Research paper (scientific journal)10.1209/0295-5075/ac94f5URLURL_2IOP PublishingAbstract Effective interactions between like-charged particles immersed in an electrolyte solution were calculated using two integral equation theories, hypernetted-chain (HNC)-Ornstein-Zernike (OZ) and ionic Percus-Yevick 2 (IPY2)-OZ. When the HNC-OZ theory was adopted, the electrolyte concentration dependence of the effective interaction showed a reentrant behavior. By contrast, the IPY2-OZ theory did not indicate the behavior. Monte Carlo simulations were performed for one of the model systems, and the results agreed qualitatively with those calculated using the HNC-OZ theory.
  5. Sigma enlarging bridge correction of three dimensional Ornstein–Zernike theory for solvation free energy of polyatomic solutes immersed in Lennard-Jones monatomic solvent2022/08/01Tatsuhiko Miyata Yusuke HikasaAIP Advances12/ 8, 085206-1-085206-9Research paper (scientific journal)10.1063/5.0102003URLAIP PublishingWe have studied the applicability of the sigma enlarging bridge (SEB) correction method to the solvation of polyatomic solute molecules in a Lennard-Jones monatomic solvent using the three dimensional Ornstein–Zernike (3D-OZ) theory. It is found that the SEB correction improves the solvation free energy (SFE) significantly. It has been concluded from the analysis of the radial distribution function (RDF) that the parameter included in the SEB function can be transferred from the values of the monatomic solute to those of the polyatomic one for the 3D-OZ theory. The one dimensional reference interaction site model (1D-RISM) theory has also been examined. The SEB correction is found to be applicable to improve the SFE of the 1D-RISM theory. Except for buried or sterically hindered atoms of the solute, the transferability of the SEB parameter has been confirmed in terms of the RDF obtained by the 1D-RISM theory. This paper also examines the applicability of the hybrid closure between the molecular dynamics simulation and the one of the following closure equations—the hyper-netted chain, Kovalenko–Hirata, or Kobryn–Gusarov–Kovalenko equation—for preparing the solvent–solvent correlation function. Using the results of the hybrid closure in addition to the SEB-corrected closure, we discuss the effect of the quality of the correlation functions for the bulk solvent on the accuracy of the SFE.
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Presentations

  1. Accuracy of the potential of mean force calculated using the integral equation theory: from the viewpoint of path-dependence for LJ and Coulomb systems第46回溶液化学シンポジウム2024/10/23Oral presentation(general)
  2. Thermodynamic inconsistency of the potential of mean force calculated using the integral equation theory for Lennard-Jones and Coulomb systemsThe 17th Mini-Symposium on Liquids (MSL2024)2024/07/06Poster presentation
  3. OZ理論を利用して分子動力学法の動径分布関数を延伸する方法の検討：溶融塩モデルの場合第45回溶液化学シンポジウム2023/10/18Poster presentation
  4. 多原子溶質周りでの単原子LJ溶媒の分布関数を角度平均するための近似法の提案第44回溶液化学シンポジウム2022/10/29Oral presentation(general)
  5. Application of the sigma enlarging bridge correction to polyatomic solutes solvated in Lennard-Jones monatomic solventThe 15th Mini-Symposium on Liquids (MSL2022)2022/07/09Poster presentation
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Awards

  1. 2003Outstanding Paper Award of 2002 (Journal of Chemical Engineering of Japan)
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Allotted Class

  1. 2024ElectromagnetismⅡ
  2. 2024Statistical and Thermal PhysicsⅠ
  3. 2024Statistical and Thermal PhysicsⅡ
  4. 2024Graduation Research I
  5. 2024Graduation Research II
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Professional Memberships

  1. The Biophysical Society of Japan
  2. The Japan Association of Solution Chemistry
  3. The Molecular Simulation Society of Japan
  4. The Society of Polymer Science, Japan
  5. The Society of Chemical Engineers, Japan
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