Researchers Database

KINUGAWA Kenichi

    Faculty Division of Natural Sciences Research Group of Chemistry Professor
Last Updated :2021/06/15

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Degree

  • Master of Engineering, Kyoto University
  • Doctor of Engineering, Kyoto University

Research Interests

  • 氷 プロトン 熱容量 アモルファス 超臨界 ヘリウム 水素 量子効果 低温物性 量子固体 量子液体 コンピューター・シミュレーション 分子動力学 経路積分 量子ダイナミクス ポリアモルフィズム ガラス 

Research Areas

  • Natural sciences, Bio-, chemical, and soft-matter physics
  • Nanotechnology/Materials, Basic physical chemistry

Research Experience

  • 2008 - 2012, :奈良女子大学理学部化学科教授
  • 2012, -:奈良女子大学研究院自然科学系化学領域教授
  • 2007 - 2008, :奈良女子大学理学部化学科准教授
  • 1997 - 2007, :奈良女子大学理学部助教授
  • 1996 - 1997, :奈良女子大学理学部講師
  • 1995 - 1996, :米国ペンシルベニア大学化学科博士研究員(米国雇用)
  • 1993 - 1996, :大阪府立大学総合科学部助手
  • 1988 - 1993, :通商産業省工業技術院大阪工業技術試験所(現・産業技術総合研究所関西センター)通商産業技官

Education

  • - 1988, 京都大学大学院, 工学研究科, 分子工学, Japan
  • - 1988, Kyoto University, Graduate School, Division of Engineering
  • - 1986, Kyoto University, Faculty of Engineering, 工業化学, Japan
  • - 1986, Kyoto University, Faculty of Engineering

Published Papers

  • Quantumness and state boundaries hidden in supercritical helium-4: A path integral centroid molecular dynamics study

    Takemoto, A.; Kinugawa, K.

    2018, Journal of Chemical Physics, 149 (20), 204504, doi;url

    Scientific journal

  • 径路積分セントロイド分子動力学シミュレーションによる量子多分子系の動的性質の探究

    衣川 健一; 奈良女子大学大学院人間文化研究科複合現象科学専攻

    2018, 2017年度数学・物理学・情報科学の研究交流シンポジウム報告書, 13

  • Transport coefficients of normal liquid helium-4 calculated by path integral centroid molecular dynamics simulation

    Imaoka, H.; Kinugawa, K.

    Elsevier BV, 2017, Chemical Physics Letters, 671, 174 - 181, doi;web_of_science;url

    Scientific journal

  • Path integral centroid molecular dynamics simulation of para-hydrogen sandwiched by graphene sheets

    Minamino, Y.; Kinugawa, K.

    Elsevier BV, 2016, Chemical Physics Letters, 664, 114 - 119, doi;web_of_science;url

    Scientific journal

  • ヘリウム4の通常液体と超臨界流体への経路積分的アプローチ

    衣川 健一

    Jan. 2010, 分子シミュレーション学会誌”アンサンブル”, 22 (1), 14 - 21

    Scientific journal

  • Beyond classical molecular dynamics: Simulation of quantum-dynamics effects at finite temperatures; The case of condensed molecular hydrogen

    Bermejo, F.J.; Kinugawa, K.; Dawidowski, J.; Cabrillo, C.; Fernández-Perea, R.

    The problem of calculating space-time correlations in liquids that show significant quantum effects at finite temperatures is here addressed. Results derived from centroid molecular dynamics (CMD) are scrutinised against experimental data concerning the liquid static structure factor, the dynamic structure factor for liquid and solid hydrogens as well as several transport properties. The method is found to be able to describe the most salient properties of these materials as well as it helps to quantify the role played by quantum degrees of freedom on structural and dynamic properties. (C) 2005 Elsevier B.V. All rights reserved., ELSEVIER SCIENCE BV, 2005, Chemical Physics, 317 (2-3), 198 - 207, doi;web_of_science;url

    Scientific journal

  • Effective potential analytic continuation approach for real time quantum correlation functions involving nonlinear operators

    Horikoshi, A.; Kinugawa, K.

    We apply the effective potential analytic continuation (EPAC) method to the calculation of real time quantum correlation functions involving operators nonlinear in the position operator (q)over cap. For a harmonic system the EPAC method provides the exact correlation function at all temperature ranges, while the other quantum dynamics methods, the centroid molecular dynamics and the ring polymer molecular dynamics, become worse at lower temperature. For an asymmetric anharmonic system, the EPAC correlation function is in very good agreement with the exact one at t=0. When the time increases from zero, the EPAC method gives good coincidence with the exact result at lower temperature. Finally, we propose a simplified version of the EPAC method to reduce the computational cost required for the calculation of the standard effective potential. (c) 2005 American Institute of Physics., AMER INST PHYSICS, 2005, Journal of Chemical Physics, 122 (17), 174104 - 174113, doi;web_of_science;url

    Scientific journal

  • Quantum dynamical correlations: Effective potential analytic continuation approach

    Horikoshi, A.; Kinugawa, K.

    We propose a new quantum dynamics method called the effective potential analytic continuation (EPAC) to calculate the real time quantum correlation functions at finite temperature. The method is based on the effective action formalism which includes the standard effective potential. The basic notions of the EPAC are presented for a one-dimensional double well system in comparison with the centroid molecular dynamics (CMD) and the exact real time quantum correlation function. It is shown that both the EPAC and the CMD well reproduce the exact short time behavior, while at longer time their results deviate from the exact one. The CMD correlation function damps rapidly with time because of ensemble dephasing. The EPAC correlation function, however, can reproduce the long time oscillation inherent in the quantum double well systems. It is also shown that the EPAC correlation function can be improved toward the exact correlation function by means of the higher order derivative expansion of the effective action. (C) 2003 American Institute of Physics., AMER INST PHYSICS, 2003, Journal of Chemical Physics, 119 (9), 4629 - 4640, arxiv;doi;web_of_science;url

    Scientific journal

  • Effective potential analytic continuation calculations of real time quantum correlation functions: Asymmetric systems

    Horikoshi, A.; Kinugawa, K.

    We apply the effective potential analytic continuation (EPAC) method to one-dimensional asymmetric potential systems to obtain the real time quantum correlation functions at various temperatures. Comparing the EPAC results with the exact results, we find that for an asymmetric anharmonic oscillator the EPAC results are in very good agreement with the exact ones at low temperature, while this agreement becomes worse as the temperature increases. We also show that the EPAC calculation for a certain type of asymmetric potentials can be reduced to that for the corresponding symmetric potentials. (C) 2004 American Institute of Physics., AMER INST PHYSICS, 2004, Journal of Chemical Physics, 121 (7), 2891 - 2898, arxiv;doi;web_of_science;url

    Scientific journal

  • Microscopic structure factor of liquid parahydrogen: Monte Carlo and molecular dynamics simulations

    Bermejo, F.J.; Fåk, B.; Bennington, S.M.; Kinugawa, K.; Dawidowski, J.; Fernández-Díaz, M.T.; Cabrillo, C.; Fernández-Perea, R.

    We present a comparison of results on the microscopic structure of liquid parahydrogen as calculated by path-integral Monte Carlo and path-integral-centroid-molecular-dynamics simulations. The radial distribution functions calculated using both approaches are found to be in good agreement. The disagreement between published estimates for the static structure factor are found to arise from different approximations followed for the Fourier transform of heavily truncated data. A comparison of the structure of the real liquid with that of a classical analog is also made and shows that the latter would freeze at the experimental liquid density. Liquid parahydrogen is therefore stabilized by the action of large quantum effects., AMERICAN PHYSICAL SOC, 2002, Physical Review B - Condensed Matter and Materials Physics, 66 (21), doi;web_of_science;url

    Scientific journal

  • Quantum effects on liquid dynamics as evidenced by the presence of well-defined collective excitations in liquid para-hydrogen

    Bermejo, F.J.; Kinugawa, K.; Cabrillo, C.; Bennington, S.M.; Fåk, B.; Fernández-Díaz, M.T.; Verkerk, P.; Dawidowski, J.; Fernández-Perea, R.

    The origin of the well-defined collective excitations found in liquid para-H-2 by recent experiments is investigated. The persistence of their relatively long lifetimes down to microscopic scales is well accounted for by calculations carried out by means of path-integral-centroid molecular dynamics. In contrast only overdamped excitations are found in calculations carried within the classical limit. The results provide fully quantitative evidence of quantum effects on the dynamics of a simple liquid., AMERICAN PHYSICAL SOC, 2000, Physical Review Letters, 84 (23), 5359 - 5362, web_of_science;doi;url

    Scientific journal

  • Quantum polyamorphism in compressed distinguishable helium-4

    Kenichi Kinugawa; Ayumi Takemoto

    AIP Publishing, 14 Jun. 2021, The Journal of Chemical Physics, 154 (22), 224503 - 224503, doi;url

    Scientific journal

  • Static structure factor of liquid parahydrogen

    Dawidowski, J.; Bermejo, F.J.; Ristig, M.L.; Fåk, B.; Cabrillo, C.; Fernández-Perea, R.; Kinugawa, K.; Campo, J.

    2004, Physical Review B - Condensed Matter and Materials Physics, 69 (1), doi;url

    Scientific journal

  • Quantum effect on the internal proton transfer and structural fluctuation in the H5+ cluster

    Ohta, Y.; Ohta, K.; Kinugawa, K.

    2004, Journal of Chemical Physics, 121 (22), doi;url

    Scientific journal

  • Centroid molecular dynamics approach to the transport properties of liquid para-hydrogen over the wide temperature range

    Yonetani, Y.; Kinugawa, K.

    2004, Journal of Chemical Physics, 120 (22), doi;url

    Scientific journal

  • Ab initio centroid path integral molecular dynamics: Application to vibrational dynamics of diatomic molecular systems

    Ohta, Y.; Ohta, K.; Kinugawa, K.

    2004, Journal of Chemical Physics, 120 (1), doi;url

    Scientific journal

  • Unified Quantum Molecular Dynamics Method Based on Centroid Molecular Dynamics and Semiempirical Molecular Orbital Theory

    Ohta, Y.; Ohta, K.; Kinugawa, K.

    2003, International Journal of Quantum Chemistry, 95 (4-5), doi;url

    Scientific journal

  • Transport properties of liquid para-hydrogen: The path integral centroid molecular dynamics approach

    Yonetani, Y.; Kinugawa, K.

    2003, Journal of Chemical Physics, 119 (18), doi;url

    Scientific journal

  • Molecular collective dynamics in solid para-hydrogen and ortho-deuterium: The Parrinello-Rahman-type path integral centroid molecular dynamics approach

    Saito, H.; Nagao, H.; Nishikawa, K.; Kinugawa, K.

    2003, Journal of Chemical Physics, 119 (2), doi;url

    Scientific journal

  • Microscopic structure factor of liquid parahydrogen: Monte Carlo and molecular dynamics simulations

    Bermejo, F.J.; Fåk, B.; Bennington, S.M.; Kinugawa, K.; Dawidowski, J.; Fernández-Díaz, M.T.; Cabrillo, C.; Fernández-Perea, R.

    2002, Physical Review B - Condensed Matter and Materials Physics, 66 (21), url

    Scientific journal

  • Theoretical study on magnetic quantum tunneling of anisotropic spin systems with magnetic field

    Kawabe, H.; Kinugawa, K.; Saito, H.; Nagao, H.; Yamaguchi, K.; Nishikawa, K.

    2001, Synthetic Metals, 121 (1-3), doi;url

    Scientific journal

  • Semiclassical approach to the dynamics of many-body Bose/Fermi systems by the path integral centroid molecular dynamics

    Kinugawa, K.; Nagao, H.; Ohta, K.

    2001, Journal of Chemical Physics, 114 (4), doi;url

    Scientific journal

  • Quantum spin dynamics of antiferromagnetic ring with central excess spin

    Saito, H.; Kinugawa, K.; Ohta, Y.; Nagao, H.; Yamaguchi, K.; Nishikawa, K.

    2001, Synthetic Metals, 121 (1-3), doi;url

    Scientific journal

  • Quantum spin dynamics in solution applicable to quantum computing

    Nagao, H.; Kinugawa, K.; Shigeta, Y.; Ohta, K.; Yamaguchi, K.

    2001, Journal of Molecular Liquids, 90 (1-3), doi;url

    Scientific journal

  • A path integral centroid molecular dynamics method for Bose and Fermi statistics

    Kinugawa, K.; Nagao, H.; Ohta, K.

    2001, Journal of Molecular Liquids, 90 (1-3), doi;url

    Scientific journal

  • Path integral centroid molecular dynamics simulation extended to Bose and Fermi statistics

    Kinugawa, K.; Nagao, H.; Ohta, K.

    2000, Progress of Theoretical Physics Supplement, (138), doi;url

    Scientific journal

  • Quantum spin dynamics by path integral centroid molecular dynamics method

    Shigeta, Y.; Kinugawa, K.; Nagao, H.; Ohta, K.; Yamaguchi, K.

    2000, Progress of Theoretical Physics Supplement, (138), doi;url

    Scientific journal

  • Path integral centroid molecular dynamics method for Bose and Fermi statistics: Formalism and simulation

    Kinugawa, K.; Nagao, H.; Ohta, K.

    1999, Chemical Physics Letters, 307 (3-4), doi;url

    Scientific journal

  • A path integral centroid molecular dynamics study of nonsuperfluid liquid helium-4

    Miura, S.; Okazaki, S.; Kinugawa, K.

    1999, Journal of Chemical Physics, 110 (9), doi;url

    Scientific journal

  • Centroid path integral molecular-dynamics studies of a para-hydrogen slab containing a lithium impurity

    Kinugawa, K.; Moore, P.B.; Klein, M.L.

    1998, Journal of Chemical Physics, 109 (2), doi;url

    Scientific journal

  • Path integral centroid molecular dynamics study of the dynamic structure factors of liquid para-hydrogen

    Kinugawa, K.

    1998, Chemical Physics Letters, 292 (4-6), doi;url

    Scientific journal

  • Centroid path integral molecular dynamics simulation of lithium para-hydrogen clusters

    Kinugawa, K.; Moore, P.B.; Klein, M.L.

    1997, Journal of Chemical Physics, 106 (3), doi;url

    Scientific journal

  • Ionic dynamics of alkali chloride systems in the supercooled and glassy states: Analyses of inherent structures

    Kinugawa, K.; Kitaura, K.

    1996, Molecular Simulation, 16 (4-6), doi;url

    Scientific journal

  • X-ray photoelectron spectroscopy of ZnCl2 based glasses

    Kadono, K.; Kinugawa, K.; Tanaka, H.

    1994, Physics and Chemistry of Glasses, 35 (2), url

    Scientific journal

  • Exafs studies of zinc halide glasses—mixed halide systems

    Kadono, K.; Kageyama, H.; Kamijo, N.; Kinugawa, K.; Tanaka, H.

    1993, Japanese Journal of Applied Physics, 32, doi;url

    Scientific journal

  • Pulsed neutron diffraction study on the structures of glassy 7LiX-KX-CsX-BaX2 (X=Cl, Br, and I)

    Kinugawa, K.; Ohtori, N.; Kadono, K.; Tanaka, H.; Okazaki, S.; Misawa, M.; Fukunaga, T.

    1993, The Journal of Chemical Physics, 99 (7), doi;url

    Scientific journal

  • Structures of disordered alkali chlorides in normal and compressed states: An isothermal-isobaric molecular-dynamics study

    Kinugawa, K.

    1993, Physical Review B, 48 (14), doi;url

    Scientific journal

  • Dynamical properties of an alkali chloride mixture in the glassy and liquid states

    Kinugawa, K.; Kadono, K.; Tanaka, H.

    1992, Journal of Non-Crystalline Solids, 150 (1-3), doi;url

    Scientific journal

  • Glass formation in systems based on AgX (X = Cl, Br or I)

    Kadono, Kohei; Yasuyoshi, Akio; Nakano, Kazumi; Kinugawa, Kenichi; Tanaka, Hiroshi

    1992, Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan, 100 (1159), doi;url

    Scientific journal

  • Collective dynamics of alkali chloride glasses: Molecular dynamics analyses of the dynamic structure factors

    Kinugawa, K.

    1992, The Journal of Chemical Physics, 97 (11), doi;url

    Scientific journal

  • New halide glasses based on systems of CuX (X=Cl, Br, I)

    Kadono, K.; Mitani, K.; Kinugawa, K.; Tanaka, H.

    1991, Journal of Materials Science Letters, 10 (1), doi;url

    Scientific journal

  • Preparation and vibrational spectroscopy of ZnI2-based glasses

    Kadono, K.; Shimomura, T.; Kinugawa, K.; Tanaka, H.

    1990, Journal of Non-Crystalline Solids, 116 (1), doi;url

    Scientific journal

  • Novel halide glasses based on systems of LiX (X = Cl, Br, I)

    Kadono, K.; Mitani, K.; Kinugawa, K.; Tanaka, H.

    1990, Journal of Non-Crystalline Solids, 122 (2), doi;url

    Scientific journal

  • Raman spectroscopic study on the structure of ZnCl2ZnX2 and ZnCl2KX (X = Br, I) glasses

    Kinugawa, K.; Kadono, K.; Tanaka, H.

    1989, Journal of Non-Crystalline Solids, 110 (2-3), doi;url

    Scientific journal

  • Molecular dynamics simulations on the hydration of fluoroalcohols

    Kinugawa, K.; Nakanishi, K.

    1988, The Journal of Chemical Physics, 89 (9), doi;url

    Scientific journal

Presentations

  • 超臨界ヘリウム4の静的・動的詳細状態と原子の量子性の及ぼす影響の経路積分分子動力学計算による解明

    竹元亜由美; 衣川健一

    第12回分子科学討論会2018福岡, 13 Sep. 2018

  • 多状態経験的原子価結合モデルに基づく プロトンを付加した低温の水クラスターの分子動力学計算

    柏木悠里; 衣川 健一

    第12回分子科学討論会2018福岡, 10 Sep. 2018

  • 経路積分CMD計算による超臨界流体ヘリウム4のWidom線と物性の解明

    竹元亜由美; 衣川健一

    第31回分子シミュレーション討論会, Nov. 2017

  • 径路積分セントロイド分子動力学シミュレーションによる量子多分子系の動的性質の探究

    2017年度数学・物理学・情報科学シンポジウム~理のクロスオーバー~, 2017

  • 経路積分分子動力学計算による氷Icの静的性質に対する量子効果の研究

    佐藤直香; 衣川健一

    第10回分子科学討論会, Sep. 2016

  • Dynamics of condensed phase hydrogen explored by means of path integral centroid molecular dynamics simulations

    The 69th Okazaki Conference, "New Frontier in Quantum Chemical Dynamics", 2010

Association Memberships

  • 分子シミュレーション研究会

  • 分子科学会会員

  • 日本化学会

  • 日本物理学会

  • アメリカ化学会

  • アメリカ物理学会



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