Gui-long Xie, Yong-hong Zhang, 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. doi: 10.1088/1674-0068/25/02/177-185
Citation: Gui-long Xie, Yong-hong Zhang, 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. doi: 10.1088/1674-0068/25/02/177-185

Glass Formation of n-Butanol: Coarse-grained Molecular Dynamics Simulations Using Gay-Berne Potential Model

doi: 10.1088/1674-0068/25/02/177-185
Funds:  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.
  • Received Date: 2011-11-07
  • 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 correlationfunction 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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Glass Formation of n-Butanol: Coarse-grained Molecular Dynamics Simulations Using Gay-Berne Potential Model

doi: 10.1088/1674-0068/25/02/177-185
Funds:  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.

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 correlationfunction 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.

Gui-long Xie, Yong-hong Zhang, 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. doi: 10.1088/1674-0068/25/02/177-185
Citation: Gui-long Xie, Yong-hong Zhang, 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. doi: 10.1088/1674-0068/25/02/177-185

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