异丙醇汽液界面特性的平衡分子动力学模拟
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摘要
采用OPLS刚性联合原子模型,以异丙醇分子的作用位点为统计对象,对异丙醇的汽液界面特性进行了平衡分子动力学模拟研究。模拟结果表明,随着温度的升高,液相主体密度减小,汽相主体密度增大,汽液界面厚度增大;截断半径和薄片数对汽相主体密度体、液相主体密度及汽液界面厚度的影响不大;随着模拟分子数的增大,汽液界面厚度有所增大。
Using OPLS model as the potential model of isopropanol,and every action site of isopropanol molecular as a statistical object,equilibrium molecular dynamics simulations are carried out to study distribution rules of liquid-vapor interface characteristics parameters of isopropanol.The simulation result indicates that the density of vapor bulk and the interface thickness increase,but the density of liquid bulk decreases as temperature increasing.The cut-off radius and number of thin slice layer have little effect on the density of vapor bulk,the density of liquid bulk and the interface thickness.The interface thickness increases with increasing of number of simulation moleculars.
Using OPLS model as the potential model of isopropanol,and every action site of isopropanol molecular as a statistical object,equilibrium molecular dynamics simulations are carried out to study distribution rules of liquid-vapor interface characteristics parameters of isopropanol.The simulation result indicates that the density of vapor bulk and the interface thickness increase,but the density of liquid bulk decreases as temperature increasing.The cut-off radius and number of thin slice layer have little effect on the density of vapor bulk,the density of liquid bulk and the interface thickness.The interface thickness increases with increasing of number of simulation moleculars.
引文
[1]崔小明.异丙醇的生产技术及国内外市场分析[J].上海化工,2008,33(4):31-34.
[2]陈正隆,徐为人,汤立达.分子模拟的理论与实践[M].北京:化学工业出版社,2007.
[3]王娅玲.碱式氯化镁纳米棒干燥动力学及分子动力学[D].大连:大连理工大学,2012.
[4]许树成,张磊,解金春,等.异丙醇的O-H伸缩振动泛频光谱和分子构象[J].化学物理学报,2000,13(2):149-155.
[5]Jorgensen W L.OPLS all-atom force field for carbohy-drates[J].J Comput Chem,1997,18(16):1955-1970.
[2]陈正隆,徐为人,汤立达.分子模拟的理论与实践[M].北京:化学工业出版社,2007.
[3]王娅玲.碱式氯化镁纳米棒干燥动力学及分子动力学[D].大连:大连理工大学,2012.
[4]许树成,张磊,解金春,等.异丙醇的O-H伸缩振动泛频光谱和分子构象[J].化学物理学报,2000,13(2):149-155.
[5]Jorgensen W L.OPLS all-atom force field for carbohy-drates[J].J Comput Chem,1997,18(16):1955-1970.