Atomistic simulations of liquid water using Lekner electrostatics
Atomistic simulations of liquid water using Lekner electrostatics
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DOI：
10.1080/0026897021000028438
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发表时间：
2002-12-10
影响因子：
1.7
通讯作者：
Macelroy, JMD
中科院分区：
文献类型：
--
作者：
English, NJ;Macelroy, JMD
平衡分子动力学模拟已经进行了液态水使用三种不同的潜在的NVT和NPT合奏模型。研究了柔性SPC模型、刚性TIP 4P模型和刚性/极化TIP 4P-FQ势。Lekner方法被用来处理长程静电相互作用，并为此目的设计了一种有效的三元三次样条插值方法。的分区的静电相互作用到中期和长期的部分进行，并同时使用多个时间步长技术导致大幅提高计算速度。在25 ℃和997 kg m（-3）的NVT系综中以及在25 ℃和1 bar的NPT系综中使用256个分子进行模拟。各种动力学，结构，介电，旋转和热力学性质进行了计算，结果发现，模拟方法进行令人满意的相对维斯以前的模拟结果和实验观察。
Equilibrium molecular dynamics simulations have been performed for liquid water using three different potential models in the NVT and NPT ensembles. The flexible SPC model, the rigid TIP4P model and the rigid/polarizable TIP4P-FQ potential were studied. The Lekner method was used to handle long range electrostatic interactions, and an efficient trivariate cubic spline interpolation method was devised for this purpose. A partitioning of the electrostatic interactions into medium and long range parts was performed, and the concomitant use of multiple timestep techniques led to substantially enhanced computation speeds. The simulations were carried out using 256 molecules in the NVT ensemble at 25 degreesC and 997 kg m(-3) and in the NPT ensemble at 25degreesC and 1 bar. Various dynamic, structural, dielectric, rotational and thermodynamic properties were calculated, and it was found that the simulation methodologies performed satisfactorily vis-a-vis previous simulation results and experimental observations.