Simulations of the flipping images and microparameters of molecular orientations in liquids according to molecule string model

doi:10.1088/1674-1056/21/8/086403

中国物理B ›› 2012, Vol. 21 ›› Issue (8): 86403-086403.doi: 10.1088/1674-1056/21/8/086403

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Simulations of the flipping images and microparameters of molecular orientations in liquids according to molecule string model

王丽娜^a, 赵兴宇^a, 张丽丽^a, 黄以能^{a b}

a Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, College of Physical Science and Technology, Yili Normal University, Yining 835000, China;
b School of Physics and National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China

收稿日期:2012-02-14 修回日期:2012-03-20 出版日期:2012-07-01 发布日期:2012-07-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10774064 and 30860076), the National Basic Research Program of China (Grant No. 2012CB821503), and the Natural Science Foundations of Xinjiang Uygur Autonomous Region, China (Grant Nos. 200821104 and 200821184).

Simulations of the flipping images and microparameters of molecular orientations in liquids according to molecule string model

Wang Li-Na (王丽娜)^a, Zhao Xing-Yu (赵兴宇)^a, Zhang Li-Li (张丽丽)^a, Huang Yi-Neng (黄以能 )^{a b}

a Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, College of Physical Science and Technology, Yili Normal University, Yining 835000, China;
b School of Physics and National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China

Received:2012-02-14 Revised:2012-03-20 Online:2012-07-01 Published:2012-07-01
Contact: Huang Yi-Neng E-mail:ynhuang@nju.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10774064 and 30860076), the National Basic Research Program of China (Grant No. 2012CB821503), and the Natural Science Foundations of Xinjiang Uygur Autonomous Region, China (Grant Nos. 200821104 and 200821184).

摘要/Abstract

摘要： The relaxation dynamics of liquids is one of the fundamental problems in liquid physics, and it is also one of the key issues to understand the glass transition mechanism. It will undoubtedly give enlightenments on understanding and calculating the relaxation dynamics if the molecular orientation flipping images and relevant microparameters of liquids are studied. In this paper, we first give five microparameters to describe the individual molecular string (MS) relaxation based on the dynamical Hamiltonian of the MS model, and then simulate the images of individual MS ensemble, at the same time calculate the parameters of the equilibrium state. The results show that the main molecular orientation flipping image in liquids (including supercooled liquid) is similar to the random walk. In addition, two pairs of the parameters are equal, and one can be ignored compared with the other. This conclusion will effectively reduce the difficulties in calculating the individual MS relaxation based on the single-molecule orientation flipping rate of general Glauber type, and the computer simulation time of interaction MS relaxation. Moreover, the conclusion has no doubt of the reference significance for solving and simulating the multi-state MS model.

关键词: relaxation dynamics, glass transition, Ising model, molecular string

Abstract: The relaxation dynamics of liquids is one of the fundamental problems in liquid physics, and it is also one of the key issues to understand the glass transition mechanism. It will undoubtedly give enlightenments on understanding and calculating the relaxation dynamics if the molecular orientation flipping images and relevant microparameters of liquids are studied. In this paper, we first give five microparameters to describe the individual molecular string (MS) relaxation based on the dynamical Hamiltonian of the MS model, and then simulate the images of individual MS ensemble, at the same time calculate the parameters of the equilibrium state. The results show that the main molecular orientation flipping image in liquids (including supercooled liquid) is similar to the random walk. In addition, two pairs of the parameters are equal, and one can be ignored compared with the other. This conclusion will effectively reduce the difficulties in calculating the individual MS relaxation based on the single-molecule orientation flipping rate of general Glauber type, and the computer simulation time of interaction MS relaxation. Moreover, the conclusion has no doubt of the reference significance for solving and simulating the multi-state MS model.

Key words: relaxation dynamics, glass transition, Ising model, molecular string

中图分类号: (Thermodynamics and statistical mechanics)

64.70.qd

77.22.Gm (Dielectric loss and relaxation) 64.60.De (Statistical mechanics of model systems (Ising model, Potts model, field-theory models, Monte Carlo techniques, etc.))

王丽娜, 赵兴宇, 张丽丽, 黄以能 . Simulations of the flipping images and microparameters of molecular orientations in liquids according to molecule string model[J]. 中国物理B, 2012, 21(8): 86403-086403.

Wang Li-Na (王丽娜), Zhao Xing-Yu (赵兴宇), Zhang Li-Li (张丽丽), Huang Yi-Neng (黄以能 ). Simulations of the flipping images and microparameters of molecular orientations in liquids according to molecule string model[J]. Chin. Phys. B, 2012, 21(8): 86403-086403.

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Simulations of the flipping images and microparameters of molecular orientations in liquids according to molecule string model

Simulations of the flipping images and microparameters of molecular orientations in liquids according to molecule string model

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