河南化工
河南化工
하남화공
HENAN CHEMICAL INDUSTRY
2012年
19期
30-34
,共5页
王宝和%王娅玲%李群%夏良志%刘延来
王寶和%王婭玲%李群%夏良誌%劉延來
왕보화%왕아령%리군%하량지%류연래
分子动力学%模拟%汽液界面%异丙醇
分子動力學%模擬%汽液界麵%異丙醇
분자동역학%모의%기액계면%이병순
molecular dynamics%simulation%liquid- vapor interface%isopropanol
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。
採用OPLS剛性聯閤原子模型,以異丙醇分子的作用位點為統計對象,對異丙醇的汽液界麵特性進行瞭平衡分子動力學模擬研究。模擬結果錶明,隨著溫度的升高,液相主體密度減小,汽相主體密度增大,汽液界麵厚度增大;截斷半徑和薄片數對汽相主體密度體、液相主體密度及汽液界麵厚度的影響不大;隨著模擬分子數的增大,汽液界麵厚度有所增大。
채용OPLS강성연합원자모형,이이병순분자적작용위점위통계대상,대이병순적기액계면특성진행료평형분자동역학모의연구。모의결과표명,수착온도적승고,액상주체밀도감소,기상주체밀도증대,기액계면후도증대;절단반경화박편수대기상주체밀도체、액상주체밀도급기액계면후도적영향불대;수착모의분자수적증대,기액계면후도유소증대。
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 dis- tribution 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 thick- ness increases with increasing of number of simulation moleculars.