河南化工
河南化工
하남화공
HENAN CHEMICAL INDUSTRY
2011年
17期
30-34
,共5页
王宝和%雷广平%何昌斌%刘延来%王刚
王寶和%雷廣平%何昌斌%劉延來%王剛
왕보화%뢰엄평%하창빈%류연래%왕강
分子动力学%氩流体%模拟%汽液界面
分子動力學%氬流體%模擬%汽液界麵
분자동역학%아류체%모의%기액계면
molecular dynamics%argon fluid%simulation%liquid- vapor interface
采用L—J模型，对氩流体汽液界面特性进行了平衡分子动力学模拟，得到了密度、界面张力等参数的分布规律。模拟结果表明，随着氩流体体系温度的提高，液相主体密度和界面张力逐渐减小，汽相主体密度和界面厚度逐渐增大；随着截断半径的增大，界面张力逐渐增大，汽相主体密度及界面厚度稍有减小，液相主体密度稍有增大；随着模拟分子数的增加，界面张力、界面厚度及液相主体密度都稍有增大，而汽相主体密度稍有减小。
採用L—J模型，對氬流體汽液界麵特性進行瞭平衡分子動力學模擬，得到瞭密度、界麵張力等參數的分佈規律。模擬結果錶明，隨著氬流體體繫溫度的提高，液相主體密度和界麵張力逐漸減小，汽相主體密度和界麵厚度逐漸增大；隨著截斷半徑的增大，界麵張力逐漸增大，汽相主體密度及界麵厚度稍有減小，液相主體密度稍有增大；隨著模擬分子數的增加，界麵張力、界麵厚度及液相主體密度都稍有增大，而汽相主體密度稍有減小。
채용L—J모형，대아류체기액계면특성진행료평형분자동역학모의，득도료밀도、계면장력등삼수적분포규률。모의결과표명，수착아류체체계온도적제고，액상주체밀도화계면장력축점감소，기상주체밀도화계면후도축점증대；수착절단반경적증대，계면장력축점증대，기상주체밀도급계면후도초유감소，액상주체밀도초유증대；수착모의분자수적증가，계면장력、계면후도급액상주체밀도도초유증대，이기상주체밀도초유감소。
Equilibrium molecular dynamics simulations are performed using the Lennard -Jones potential model to study the liquid - vapor interface characteristics of argon, and the distribution rules of vapor - liquid interface characteristics parameters are obtained. The simulation result demonstrates that with improving the temperature, the density of liquid bulk and the interfacial tension decrease gradually, but the interracial thickness and the density of gas bulk increase gradually. The density of liquid bulk and the interfacial tension increase gradually, and the interfacial thickness as well as the density of gas bulk decrease gradually with increasing the cut - off radius. With increasing the simulation molecular number, the interfacial tension and the interfacial thickness as well as the density of liquid bulk increase slightly, however, the density of gas bulk decreases slightly.
