Atomistic simulations of liquid water using Lekner electrostatics

被引:50
作者
English, NJ [1 ]
Macelroy, JMD [1 ]
机构
[1] Univ Coll Dublin, Ctr Synth & Chem Biol, Dept Chem Engn, Conway Inst, Dublin 4, Ireland
关键词
D O I
10.1080/0026897021000028438
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:3753 / 3769
页数:17
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