Improving the efficiency of the aggregation-volume-bias Monte Carlo algorithm
Improving the efficiency of the aggregation-volume-bias Monte Carlo algorithm
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DOI：
10.1021/jp012209k
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发表时间：
2001-11-15
影响因子：
3.3
通讯作者：
Siepmann, JI
中科院分区：
文献类型：
--
作者：
Chen, B;Siepmann, JI
重新分析了聚合体积偏差蒙特卡罗(AVBMC)算法，并在此分析的基础上提出了AVBMC算法的两种扩展，提高了超强缔合流体的采样效率。新版本的AVBMC算法基于超细节平衡原理，保留了原AVBMC算法的简单性、通用性和鲁棒性。通过应用到 van Roij 的简单理想关联模型和氟化氢的过热气相，对不同版本的 AVBMC 算法的性能进行了比较。
The aggregation-volume-bias Monte Carlo (AVBMC) algorithm is reanalyzed, and on the basis of this analysis, two extensions of the AVBMC algorithm with improved sampling efficiency for super-strongly associating fluids are presented. The new versions of the AVBMC algorithm are based on the principle of super-detailed balance and retain the simplicity, generality, and robustness of the original AVBMC algorithm. The performances of the various versions of the AVBMC algorithm are compared via applications to the simple ideal-association model of van Roij and to the superheated vapor phase of hydrogen fluoride.