方阱二聚物相平衡性质的计算机模拟  

Simulation of Phase Equilibria for Square-Well Dimer

作　　者：李丽妍[1] 唐开伟[1] 蔡钧[1] 

机构地区：[1]华东理工大学化学系,上海200237

出　　处：《化学学报》2011年第2期239-242,共4页Acta Chimica Sinica

基　　金：国家自然科学基金(No.20973062)资助项目

摘　　要：在巨正则系综下,采用Monte Carlo方法模拟了阱宽为1.5的方阱二聚物的临界性质,利用完整标度结合histogram reweighting技术以及有限尺寸标度外推得到该流体的临界温度T c*=1.5495,临界密度ρc*=0.1473.并采用Hyper-parallel tempering方法模拟了远离临界区域的气液相平衡性质,大大提高了模拟效率.所得临界性质较大幅度改进了原有模拟数据的准确度.The critical properties of square-well dimer with range λ=1.5 are calculated by grand ensemble Monte Carlo simulation.The critical temperature and density obtained with the help of histogram reweight-ing technique and finite-size scaling theory are and,respectively.Vapor-liquid equilibria properties far from the critical point are explored by hyper-parallel tempering method which can greatly improve simulation efficiency.The result of critical properties is much more precise than previous simulation result.

关 键 词：MonteCarlo方法 方阱二聚物 临界性质 气液相平衡 

分 类 号：O631.3[理学—高分子化学]