Researchers Database

KINUGAWA Kenichi

FacultyFaculty Division of Natural Sciences Research Group of Chemistry
PositionProfessor
Last Updated :2022/11/03

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Profile and Settings

  • Name (Japanese)

    Kinugawa
  • Name (Kana)

    Kenichi

Degree

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

Research Interests

  • 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

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

Ⅱ.研究活動実績

Published Papers

  • Refereed, The Journal of Chemical Physics, AIP Publishing, Quantum polyamorphism in compressed distinguishable helium-4, Kenichi Kinugawa; Ayumi Takemoto, 14 Jun. 2021, 154, 22, 224503, 224503, Scientific journal
  • Not Refereed, 分子シミュレーション学会誌”アンサンブル”, 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. 2020, 22, 1, 14, 21, Scientific journal
  • Refereed, Journal of Chemical Physics, Quantumness and state boundaries hidden in supercritical helium-4: A path integral centroid molecular dynamics study, Takemoto, A.; Kinugawa, K., 2018, 149, 20, 204504, Scientific journal
  • Not Refereed, 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, 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, 13
  • Refereed, Chemical Physics Letters, Elsevier BV, Transport coefficients of normal liquid helium-4 calculated by path integral centroid molecular dynamics simulation, Imaoka, H.; Kinugawa, K., 2017, 671, 174, 181, Scientific journal
  • Refereed, Chemical Physics Letters, Elsevier BV, Path integral centroid molecular dynamics simulation of para-hydrogen sandwiched by graphene sheets, Minamino, Y.; Kinugawa, K., 2016, 664, 114, 119, Scientific journal
  • Refereed, Natural Science, Scientific Research Publishing, Inc., Path Integral Molecular Dynamics Simulation on Atomic Distribution in Amorphized Ice Ic, Naoka Sato; Kenichi Kinugawa, 2016, 08, 11, 460, 474, Scientific journal
  • Not Refereed, Chemical Physics, ELSEVIER SCIENCE BV, 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., 2005, 317, 2-3, 198, 207, Scientific journal
  • Not Refereed, Journal of Chemical Physics, AMER INST PHYSICS, 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., 2005, 122, 17, 174104, 174113, Scientific journal
  • Refereed, Journal of Chemical Physics, AMER INST PHYSICS, 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., 2004, 121, 7, 2891, 2898, Scientific journal
  • Physical Review B - Condensed Matter and Materials Physics, 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, 69, 1, Scientific journal
  • Journal of Chemical Physics, Quantum effect on the internal proton transfer and structural fluctuation in the H5+ cluster, Ohta, Y.; Ohta, K.; Kinugawa, K., 2004, 121, 22, Scientific journal
  • Journal of Chemical Physics, Centroid molecular dynamics approach to the transport properties of liquid para-hydrogen over the wide temperature range, Yonetani, Y.; Kinugawa, K., 2004, 120, 22, Scientific journal
  • Journal of Chemical Physics, Ab initio centroid path integral molecular dynamics: Application to vibrational dynamics of diatomic molecular systems, Ohta, Y.; Ohta, K.; Kinugawa, K., 2004, 120, 1, Scientific journal
  • Refereed, Journal of Chemical Physics, AMER INST PHYSICS, 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., 2003, 119, 9, 4629, 4640, Scientific journal
  • International Journal of Quantum Chemistry, Unified Quantum Molecular Dynamics Method Based on Centroid Molecular Dynamics and Semiempirical Molecular Orbital Theory, Ohta, Y.; Ohta, K.; Kinugawa, K., 2003, 95, 4-5, Scientific journal
  • Journal of Chemical Physics, Transport properties of liquid para-hydrogen: The path integral centroid molecular dynamics approach, Yonetani, Y.; Kinugawa, K., 2003, 119, 18, Scientific journal
  • Journal of Chemical Physics, 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, 119, 2, Scientific journal
  • Refereed, Physical Review B - Condensed Matter and Materials Physics, AMERICAN PHYSICAL SOC, 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., 2002, 66, 21, Scientific journal
  • Physical Review B - Condensed Matter and Materials Physics, 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, 66, 21, Scientific journal
  • Synthetic Metals, 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, 121, 1-3, Scientific journal
  • Journal of Chemical Physics, 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, 114, 4, Scientific journal
  • Synthetic Metals, Quantum spin dynamics of antiferromagnetic ring with central excess spin, Saito, H.; Kinugawa, K.; Ohta, Y.; Nagao, H.; Yamaguchi, K.; Nishikawa, K., 2001, 121, 1-3, Scientific journal
  • Journal of Molecular Liquids, Quantum spin dynamics in solution applicable to quantum computing, Nagao, H.; Kinugawa, K.; Shigeta, Y.; Ohta, K.; Yamaguchi, K., We investigate quantum spin dynamics of spin network systems in a liquid and in a molecular cluster with external magnetic field and discuss the importance of topological spin structures in relation to the quantum computing and quantum mechanical dimensions of the nuclear and the electron spins., 2001, 90, 1-3, 63, 68, Scientific journal
  • Journal of Molecular Liquids, A path integral centroid molecular dynamics method for Bose and Fermi statistics, Kinugawa, K.; Nagao, H.; Ohta, K., 2001, 90, 1-3, Scientific journal
  • Refereed, Physical Review Letters, AMERICAN PHYSICAL SOC, 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., 2000, 84, 23, 5359, 5362, Scientific journal
  • Progress of Theoretical Physics Supplement, Progress of Theoretical Physics, Path integral centroid molecular dynamics simulation extended to Bose and Fermi statistics, Kinugawa, K.; Nagao, H.; Ohta, K., We explicitly propose a practical technique for the the path integral centroid molecular dynamics (CMD) extended to Bose/Fermi statistics and present a concrete set of equations of motion to be solved in the simulations with computational efficiency., 2000, 138, 531, 532, Scientific journal
  • Progress of Theoretical Physics Supplement, Quantum spin dynamics by path integral centroid molecular dynamics method, Shigeta, Y.; Kinugawa, K.; Nagao, H.; Ohta, K.; Yamaguchi, K., We propose a path integral method to investigate the quantum spin dynamics. A centroid with spin is introduced as an average spin coordinate of a closed isomorphic necklace of each spin space, so-called a spin centroid. We calculate the magnetization of a system with total spin 1 and observe magnetic quantum tunneling., 2000, 138, 533, 534, Scientific journal
  • Chemical Physics Letters, Path integral centroid molecular dynamics method for Bose and Fermi statistics: Formalism and simulation, Kinugawa, K.; Nagao, H.; Ohta, K., 1999, 307, 3-4, Scientific journal
  • Journal of Chemical Physics, A path integral centroid molecular dynamics study of nonsuperfluid liquid helium-4, Miura, S.; Okazaki, S.; Kinugawa, K., 1999, 110, 9, Scientific journal
  • Journal of Chemical Physics, Centroid path integral molecular-dynamics studies of a para-hydrogen slab containing a lithium impurity, Kinugawa, K.; Moore, P.B.; Klein, M.L., 1998, 109, 2, Scientific journal
  • Chemical Physics Letters, Path integral centroid molecular dynamics study of the dynamic structure factors of liquid para-hydrogen, Kinugawa, K., 1998, 292, 4-6, Scientific journal
  • Journal of Chemical Physics, Centroid path integral molecular dynamics simulation of lithium para-hydrogen clusters, Kinugawa, K.; Moore, P.B.; Klein, M.L., 1997, 106, 3, Scientific journal
  • Molecular Simulation, Ionic dynamics of alkali chloride systems in the supercooled and glassy states: Analyses of inherent structures, Kinugawa, K.; Kitaura, K., 1996, 16, 4-6, Scientific journal
  • Physics and Chemistry of Glasses, X-ray photoelectron spectroscopy of ZnCl2 based glasses, Kadono, K.; Kinugawa, K.; Tanaka, H., 1994, 35, 2, Scientific journal
  • Japanese Journal of Applied Physics, Exafs studies of zinc halide glasses—mixed halide systems, Kadono, K.; Kageyama, H.; Kamijo, N.; Kinugawa, K.; Tanaka, H., 1993, 32, Scientific journal
  • The Journal of Chemical Physics, 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, 99, 7, Scientific journal
  • Physical Review B, Structures of disordered alkali chlorides in normal and compressed states: An isothermal-isobaric molecular-dynamics study, Kinugawa, K., 1993, 48, 14, Scientific journal
  • Journal of Non-Crystalline Solids, Dynamical properties of an alkali chloride mixture in the glassy and liquid states, Kinugawa, K.; Kadono, K.; Tanaka, H., 1992, 150, 1-3, Scientific journal
  • Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan, The Ceramic Society of Japan, Glass formation in systems based on AgX (X = Cl, Br or I), Kadono, Kohei; Yasuyoshi, Akio; Nakano, Kazumi; Kinugawa, Kenichi; Tanaka, Hiroshi, Glass formation in halide systems based on AgX (X=Cl, Br or I) has been investigated. Glasses were obtained for two- to four-component-systems containing 45-60 mol% of AgX and other components such as KX, CsX, BaX_2 and PbX_2. The glass transition temperatures of AgCl-based and AgBr-based glasses were close to room temperature, while those of AgI-based glasses were about 50℃. Infrared absorption spectra of an AgI-based glass showed that the glass is rather moisture sensitive and that the cut-off wavelength is expected to be longer than 30 μm. Characteristics of the glass-forming systems based on AgX and other monovalent metal halides which have been already reported, i.e., LiX and CuX, have been discussed also., 1992, 100, 1159, 233, 235, Scientific journal
  • The Journal of Chemical Physics, Collective dynamics of alkali chloride glasses: Molecular dynamics analyses of the dynamic structure factors, Kinugawa, K., 1992, 97, 11, Scientific journal
  • Journal of Materials Science Letters, New halide glasses based on systems of CuX (X=Cl, Br, I), Kadono, K.; Mitani, K.; Kinugawa, K.; Tanaka, H., 1991, 10, 1, Scientific journal
  • Journal of Non-Crystalline Solids, Preparation and vibrational spectroscopy of ZnI2-based glasses, Kadono, K.; Shimomura, T.; Kinugawa, K.; Tanaka, H., 1990, 116, 1, Scientific journal
  • Journal of Non-Crystalline Solids, Raman spectroscopic study on the structure of ZnCl2ZnX2 and ZnCl2KX (X = Br, I) glasses, Kinugawa, K.; Kadono, K.; Tanaka, H., 1989, 110, 2-3, Scientific journal
  • The Journal of Chemical Physics, Molecular dynamics simulations on the hydration of fluoroalcohols, Kinugawa, K.; Nakanishi, K., 1988, 89, 9, Scientific journal

MISC

  • Refereed, 化学と教育, 化学熱力学を分子レベルから理解するための分子動力学シミュレーションの活用, 衣川健一, Apr. 2022, 70, 4, 172, 173, Introduction scientific journal
  • Meeting abstracts of the Physical Society of Japan, The Physical Society of Japan (JPS), 13pTH-11 Nonlinear operators in effective-potential based quantum dynamics, Horikoshi Atsushi; Kinugawa Kenichi, 25 Aug. 2004, 59, 2, 303, 303
  • Meeting abstracts of the Physical Society of Japan, The Physical Society of Japan (JPS), 28aWE-2 Real time quantum correlation functions from effective potentials : asymmetric systems, Horikoshi Atsushi; Kinugawa Kenichi, 03 Mar. 2004, 59, 1, 358, 358
  • Meeting abstracts of the Physical Society of Japan, The Physical Society of Japan (JPS), Real time quantum correlation functions from effective potentials, Horikoshi Atsushi; Kinugawa Kenichi, 15 Aug. 2003, 58, 2, 199, 199

Presentations

  • 辻本桃子; 衣川健一, 第35回分子シミュレーション討論会, CMDシミュレーションによるBoltzmann統計下での 低温の液体ヘリウム4における量子液体ポリアモルフィズムの発見, Poster presentation, 29 Nov. 2021, 29 Nov. 2021, 01 Dec. 2021
  • 衣川健一; 竹元亜由美, 第35回分子シミュレーション討論会, 高圧のヘリウム4ガラスにおける量子ポリアモルフィズムと リエントラント的挙動, Poster presentation, 29 Nov. 2021, 29 Nov. 2021, 01 Dec. 2021
  • Kenichi Kinugawa, The 14th Mini-Symposium on Liquids, Existence of quantum polyamorphism in compressed distinguishable helium-4, Invited oral presentation, 26 Jun. 2021, 26 Jun. 2021, 26 Jun. 2021
  • 竹元亜由美; 衣川健一, 第12回分子科学討論会2018福岡, 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, Poster presentation, 13 Sep. 2018, False
  • 柏木悠里; 衣川 健一, 第12回分子科学討論会2018福岡, 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, Poster presentation, 10 Sep. 2018, False
  • 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, 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, Poster presentation, Nov. 2017, False
  • 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~, 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, Invited oral presentation, 2017, False
  • 佐藤直香; 衣川健一, 第10回分子科学討論会, 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, Poster presentation, Sep. 2016, False
  • The 69th Okazaki Conference, "New Frontier in Quantum Chemical Dynamics", Dynamics of condensed phase hydrogen explored by means of path integral centroid molecular dynamics simulations, 2010
  • Momoko Tsujimoto; Kenichi Kinugawa, 2022 Autumn Meeting, The Physical Society of Japan, A path integral simulation of quantum polyamorphism of distinguishable liquid 4He and its dynamical properties, 14 Sep. 2022, 12 Sep. 2022, 15 Sep. 2022

Research Projects

  • 2000, 凝縮相水素の中性子散乱物性の計算科学的研究, 0, 0, 0, Competitive research funding
  • 1995, 量子多体系のダイナミクスの理論的・計算科学的研究, 0, 0, 0, Competitive research funding


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