TY - JOUR
T1 - A new boundary condition for computer simulations of interfacial systems
AU - Wong, Ka Yiu
AU - Pettitt, B. Montgomery
N1 - Funding Information:
We gratefully acknowledge the National Institutes of Health, Texas Coordinating Board and the Robert A. Welch Foundation for the financial support of this work and the High Performance Computing Center at the University of Houston for computer time on the IBM SP2. We further thank Prof. J.M. Friedman and Prof. G.C. Lynch for valuable discussions.
PY - 2000/8/18
Y1 - 2000/8/18
N2 - A new boundary condition for computer simulations of interfacial systems is presented. The simulation box used in this boundary condition is the asymmetric unit of space group Pb, and it contains only one interface. Compared to the simulation box using common periodic boundary conditions which contains two interfaces, the number of particles in the simulation is reduced by half. This boundary condition was tested against common periodic boundary conditions in molecular dynamic simulations of liquid water interacting with hydroxylated silica surfaces. It yielded results essentially identical to periodic boundary condition and consumed less CPU time for comparable statistics.
AB - A new boundary condition for computer simulations of interfacial systems is presented. The simulation box used in this boundary condition is the asymmetric unit of space group Pb, and it contains only one interface. Compared to the simulation box using common periodic boundary conditions which contains two interfaces, the number of particles in the simulation is reduced by half. This boundary condition was tested against common periodic boundary conditions in molecular dynamic simulations of liquid water interacting with hydroxylated silica surfaces. It yielded results essentially identical to periodic boundary condition and consumed less CPU time for comparable statistics.
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U2 - 10.1016/S0009-2614(00)00760-0
DO - 10.1016/S0009-2614(00)00760-0
M3 - Article
AN - SCOPUS:0000199319
SN - 0009-2614
VL - 326
SP - 193
EP - 198
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -