CAJ | 학술논문

应用ABEEM‐7P水分子模型，对含有216个水分子的液态水体系，采用周期性边界条件，在NVT 和NPT 系综下进行分子动力学模拟，研究了不同的NVT、NPT 系综运行时间和压力弛豫时间，对分子动力学模拟的影响．通过分析，发现NVT系综运行时间为500 ps时，模拟的动力学性质同实验值偏差较小且计算速度较快，而当τT ＝0．01 ps时，τP较大或较小时动力学性质偏差较大．因此，216个水分子动力学模拟时τP 选为0．05～5 ps ．应用以上研究结果，分析了NPT 系综下260～310 K温度范围内，相同的τT 不同的τP 下，NPT系综的动力学性质以及某些性质与温度的依赖关系．分析显示，216个水分子动力学模拟得到的性质是合理的，为以后更深入精细研究水分子体系提供参考．
응용ABEEM‐7P수분자모형，대함유216개수분자적액태수체계，채용주기성변계조건，재NVT 화NPT 계종하진행분자동역학모의，연구료불동적NVT、NPT 계종운행시간화압력이예시간，대분자동역학모의적영향．통과분석，발현NVT계종운행시간위500 ps시，모의적동역학성질동실험치편차교소차계산속도교쾌，이당τT ＝0．01 ps시，τP교대혹교소시동역학성질편차교대．인차，216개수분자동역학모의시τP 선위0．05～5 ps ．응용이상연구결과，분석료NPT 계종하260～310 K온도범위내，상동적τT 불동적τP 하，NPT계종적동역학성질이급모사성질여온도적의뢰관계．분석현시，216개수분자동역학모의득도적성질시합리적，위이후경심입정세연구수분자체계제공삼고．
Molecular dynamics simulations of containing 216 water molecules in liquid water system under the period boundary condition are run in this paper using ABEEM‐7P water model in NVT and NPT ensemble .We study the influence of different NVT 、NPT ensemble running time and pressure relaxation time of molecular dynamics simulations .Through the analysis ,we find that when the NVT ensemble running time is 500 ps ,the deviation of simulation dynamic properties are smaller than experimental values and with faster calculation speed ,and w hen τT = 0 .01 ps ,τP is larger or smaller the deviation of dynamic properties are bigger .As a result ,the range of τP is from 0 .05~5 ps of molecular dynamics simulations of containing 216 water molecules .We analyze different tempera‐tures within the range of 260~310 K ,at the same τT and different τP of the dynamic and tempera‐ture‐dependent properties in NPT ensemble .The analysis shows that the molecular dynamics simula‐tions properties of containing 216 water molecules are reasonable .The present work provides a good reference for further detailed studies of water molecule model .