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Glass Formation of n-Butanol: Coarse-grained Molecular Dynamics Simulations Using Gay-Berne Potential Model
Gui-long Xie,Yong-hong Zhang,Shi-ping Huang*
Author NameAffiliationE-mail
Gui-long Xie Division of Molecule and Materials Simulation, State Key Laboratory of Organic-Inorganic Compos-ites, Beijing University of Chemical Technology, Beijing 100029, China  
Yong-hong Zhang Department of Applied Physics, Tianjin Polytechnic University, Tianjin 300160, China  
Shi-ping Huang* Division of Molecule and Materials Simulation, State Key Laboratory of Organic-Inorganic Compos-ites, Beijing University of Chemical Technology, Beijing 100029, China huangsp@mail.buct.edu.cn 
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.
Key words:  Gay-Berne potential, Coarse-grainedmolecular dynamics simulations, Glass formation
FundProject:
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
谢桂龙,张永红,黄世萍*
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.
关键词:  Gay-Berne势能,粗粒化动力学模拟,玻璃态相变
DOI:10.1088/1674-0068/25/02/177-185
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