| 基于Gay-Berne势能模型的粗粒化动力学模拟研究正丁醇的玻璃态相变 |
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| 引用本文： | 谢桂龙,张永红,黄世萍.基于Gay-Berne势能模型的粗粒化动力学模拟研究正丁醇的玻璃态相变[J].化学物理学报,2012,25(2):177-185. |
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| 作者姓名： | 谢桂龙 张永红 黄世萍 |
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| 作者单位： | 北京化工大学有机无机复合材料国家重点实验室，北京100029;天津工业大学物理系，天津300387;北京化工大学有机无机复合材料国家重点实验室，北京100029 |
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| 基金项目： | This work was supported by “Chemical Cloud Com-puting” of Beijing University of Chemical Technol-ogy, the National Natural Science Foundation of China (No.20876005 and No.21076007). We also would like to thank Dr. David Michel to send us a compiled ex-ecutable GBVIEW to show the configurations of GB systems. |
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| 摘 要： | 通过基于Gay-Berne势能模型的粗粒化动力学模拟，研究液态正丁醇体系的冷却过程. 采用密度泛函计算，拟合出适合正丁醇体系的GB势能参数. 体系的密度、平均势能等性质随温度的降低(由290 K降至50 K，间隔为10 K)发生特殊变化，即体系发生玻璃态相变，相变温度为Tg=120±10 K，与实验值110±1 K符合很好.
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| 关 键 词： | Gay-Berne势能，粗粒化动力学模拟，玻璃态相变 |
| 收稿时间： | 2011/11/7 0:00:00 |
Glass Formation of n-Butanol: Coarse-grained Molecular Dynamics Simulations Using Gay-Berne Potential Model |
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| Gui-long Xie,Yong-hong Zhang and Shi-ping Huang.Glass Formation of n-Butanol: Coarse-grained Molecular Dynamics Simulations Using Gay-Berne Potential Model[J].Chinese Journal of Chemical Physics,2012,25(2):177-185. |
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| Authors: | Gui-long Xie Yong-hong Zhang and Shi-ping Huang |
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| Institution: | Division of Molecule and Materials Simulation, State Key Laboratory of Organic-Inorganic Compos-ites, Beijing University of Chemical Technology, Beijing 100029, China;Department of Applied Physics, Tianjin Polytechnic University, Tianjin 300160, China;Division of Molecule and Materials Simulation, State Key Laboratory of Organic-Inorganic Compos-ites, Beijing University of Chemical Technology, Beijing 100029, China |
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| Abstract: | Using coarse-grained molecular dynamics simulations based on Gay-Berne potential model, we have simulated the cooling process of liquid n-butanol. A new set of GB parameters are obtained by fitting the results of density functional theory calculations. The simulations are carried out in the range of 290-50 K with temperature decrements of 10 K. The cooling char-acteristics are determined on the basis of the variations of the density, the potential energy and orientational order parameter with temperature, whose slopes all show discontinuity. Both the radial distribution function curves and the second-rank orientational correlation
function curves exhibit splitting in the second peak. Using the discontinuous change of these thermodynamic and structure properties, we obtain the glass transition at an estimate of temperature Tg=120±10 K, which is in good agreement with experimental results 110±1 K. |
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| Keywords: | Gay-Berne potential Coarse-grainedmolecular dynamics simulations Glass formation |
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