Dynamic Structure of a Molecular Liquid S

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概要

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• The static and dynamic structures of a molecular liquid S<inf>0.5</inf>Cl<inf>0.5</inf>consisting of Cl--S--S--Cl (S<inf>2</inf>Cl<inf>2</inf>) type molecules are studied by means of ab initio molecular dynamics simulations. Both the calculated static and dynamic structure factors are in good agreement with experimental results. The dynamic structures are discussed based on van-Hove distinct correlation functions, molecular translational mean-square displacements (TMSD) and rotational mean-square displacements (RMSD). In the TMSD and RMSD, there are ballistic and diffusive regimes in the sub-picosecond and picosecond time regions, respectively. These time scales are consistent with the decay time observed experimentally. The interaction between molecules in the liquid is also discussed in comparison with that in another liquid chalcogen--halogen system Se<inf>0.5</inf>Cl<inf>0.5</inf>.

• 2013-07-15

著者

• Shimojo Fuyuki

  Department Of Physics Faculty Of Science Kumamoto University

• Yao Makoto

  Department Of Physics Faculty Of Science Kyoto University

• Kawakita Yukinobu

  J-parc Japan Atomic Energy Agency

• Ohmura Satoshi

  Department Of Physics Kumamoto University

• Shimojo Fuyuki

  Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan

• Shimakura Hironori

  Faculty of Pharmacy, Niigata University of Pharmacy and Applied Life Sciences, Niigata 956-8603, Japan

• Kawakita Yukinobu

  J-PARC Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195, Japan

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