Molecular dynamics simulation of solidification process for mixtures of glycerol and 1,6-hexanediol

doi:10.3969/j.issn.0438-1157.2013.07.002

CIESC Journal ›› 2013, Vol. 64 ›› Issue (7): 2316-2321.DOI: 10.3969/j.issn.0438-1157.2013.07.002

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Molecular dynamics simulation of solidification process for mixtures of glycerol and 1,6-hexanediol

CHEN Zhanxiu^1,2, CHEN Guanyi¹, WANG Yan¹, LAN Weijuan¹

1. School of Environmental Science and Engineering, Tianjin University, Tianjin 300072, China;
2. School of Energy and Environment Engineering, Hebei University of Technology, Tianjin 300401, China

Received:2012-11-16 Revised:2013-01-25 Online:2013-07-05 Published:2013-07-05
Supported by:
supported by the Science and Technology Support Project of Hebei Province(122114507).

丙三醇与1,6-己二醇混合物降温凝固过程的分子动力学模拟

陈占秀^1,2, 陈冠益¹, 王艳¹, 兰维娟¹

1. 天津大学环境科学与工程学院, 天津 300072;
2. 河北工业大学能源与环境工程学院, 天津 300401

通讯作者: 陈冠益
作者简介:陈占秀(1969- ),女,博士,讲师。
基金资助:
河北省科技支撑计划项目(122114507)。

Abstract

Abstract: The solidification process of mixtures of glycerol and 1,6-hexanediol with three mole ratios are carried out using molecular dynamics method.Self-diffusion coefficient and the specific volume method are used to calculate glass transition temperature separately,and the results are in good agreement with the experimental data.The self-diffusion coefficients of glycerol and 1,6-hexanediol hydroxy in mixtures are less than that of glycerol and 1,6-hexanediol hydroxyl.The first peak values of radial distribution function of glycerol and 1,6-hexanediol hydroxy in the mixture are higher than that of pure glycerol or pure 1,6-hexanediol hydroxy.As the temperature decreases,the radius of gyration is shorter,smaller bond lengths appear more,and bond angles change little.

Key words: glass transition temperature, self-diffusion coefficient, radial distribution function, radius of gyration

摘要： 利用分子动力学方法对3种不同摩尔比的丙三醇与1,6-己二醇混合物进行降温计算。分别采用自扩散系数和比体积方法得到的玻璃化转变温度与实验结果都符合较好,混合物中的丙三醇与1,6-己二醇的自扩散系数均小于单质时的自扩散系数,丙三醇与1,6-己二醇的羟基比其单质状态的羟基径向分布函数中第一峰值均变大,且随着温度的降低,回转半径变短,较小的键长出现的概率增多,键角变化较小。

关键词: 玻璃化转变温度, 自扩散系数, 径向分布函数, 回转半径

CLC Number:

TK512⁺.4

CHEN Zhanxiu, CHEN Guanyi, WANG Yan, LAN Weijuan. Molecular dynamics simulation of solidification process for mixtures of glycerol and 1,6-hexanediol[J]. CIESC Journal, 2013, 64(7): 2316-2321.

陈占秀, 陈冠益, 王艳, 兰维娟. 丙三醇与1,6-己二醇混合物降温凝固过程的分子动力学模拟[J]. 化工学报, 2013, 64(7): 2316-2321.

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Molecular dynamics simulation of solidification process for mixtures of glycerol and 1,6-hexanediol

丙三醇与1,6-己二醇混合物降温凝固过程的分子动力学模拟

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