Automated development of force fields for the calculation of thermodynamic properties: acetonitrile as a case study
Automated development of force fields for the calculation of thermodynamic properties: acetonitrile as a case study
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自动开发用于计算热力学性质的力场：以乙腈为例
DOI：
10.1080/08927022.2012.705434
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发表时间：
2013
影响因子：
2.1
通讯作者：
H. Hasse
中科院分区：
文献类型：
--
作者：
Stephan Deublein;P. Metzler;J. Vrabec;H. Hasse
工程应用中的力场通常使用基于量子力学从头计算和实验热力学性质的策略进行参数化。介绍了一种根据实验热力学性质数据自动调整分子模型参数的方法。该过程通过高效地使用并行计算能力和模型开发的自主进展而无需任何用户交互来加速分子模型的开发。作为一个案例研究，该程序适用于乙腈的分子模型的参数化。由此产生的模型再现乙腈的汽液平衡数据的准确度为0.1%的饱和液体密度，4.9%的蒸汽压和3.7%的蒸发焓。这些精度是上级的数据与先前公布的力场乙腈。
Force fields for engineering applications are often parameterised using strategies based on quantum mechanical ab initio calculations and thermodynamic properties from experiment. An automated procedure for adjusting molecular model parameters to experimental thermodynamic property data is introduced. The process accelerates the development of molecular models by an efficient use of parallel computing power and an autonomous progress of the model development without any user interaction. As a case study, the procedure is applied to the parameterisation of a molecular model for acetonitrile. The resulting model reproduces vapour–liquid equilibrium data of acetonitrile with an accuracy of 0.1% for the saturated liquid density, 4.9% for the vapour pressure and 3.7% for the enthalpy of vaporisation. These accuracies are superior to data obtained with previously published force fields for acetonitrile.
ms2：热力学性质分子模拟工具，新版本发布
DOI：
10.1016/j.cpc.2014.07.012
发表时间：
2014
期刊：
Comput. Phys. Commun.
影响因子：
--
作者：
C. W. Glass;S. Reiser;G. Rutkai;S. Deublein;A. Köster;G. Guevara-Carrion;A. Wafai;M. Horsch;M. Bernreuther;T. Windmann;H. Hasse;J. Vrabec
通讯作者：
J. Vrabec