STRUCTURAL AND ENERGETIC EFFECTS OF TRUNCATING LONG RANGED INTERACTIONS IN IONIC AND POLAR FLUIDS

被引:291
作者
BROOKS, CL [1 ]
PETTITT, BM [1 ]
KARPLUS, M [1 ]
机构
[1] HARVARD UNIV, DEPT CHEM, CAMBRIDGE, MA 02138 USA
关键词
D O I
10.1063/1.449621
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
引用
收藏
页码:5897 / 5908
页数:12
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共 41 条
[21]   MONTE-CARLO STUDY OF DIPOLAR HARD SPHERES - PAIR DISTRIBUTION FUNCTION AND DIELECTRIC-CONSTANT [J].
LEVESQUE, D ;
PATEY, GN ;
WEIS, JJ .
MOLECULAR PHYSICS, 1977, 34 (04) :1077-1091
[22]   THEORY OF INTERMOLECULAR PAIR CORRELATIONS FOR MOLECULAR LIQUIDS - APPLICATIONS TO LIQUIDS CARBON-TETRACHLORIDE, CARBON-DISULFIDE, CARBON DISELENIDE, AND BENZENE [J].
LOWDEN, LJ ;
CHANDLER, D .
JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (12) :5228-5241
[23]   LIQUID WATER - MOLECULAR CORRELATION FUNCTIONS FROM X-RAY DIFFRACTION [J].
NARTEN, AH ;
LEVY, HA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (05) :2263-+
[24]   CONSISTENT CALCULATION OF THE STATIC AND FREQUENCY-DEPENDENT DIELECTRIC-CONSTANT IN COMPUTER-SIMULATIONS [J].
NEUMANN, M ;
STEINHAUSER, O ;
PAWLEY, GS .
MOLECULAR PHYSICS, 1984, 52 (01) :97-113
[25]   EQUATION OF STATE FOR THE LENNARD-JONES FLUID [J].
NICOLAS, JJ ;
GUBBINS, KE ;
STREETT, WB ;
TILDESLEY, DJ .
MOLECULAR PHYSICS, 1979, 37 (05) :1429-1454
[26]  
ORNSTEIN LS, 1964, THEORY CLASSICAL FLU
[27]   A MONTE-CARLO STUDY OF STRUCTURAL AND THERMODYNAMIC PROPERTIES OF WATER - DEPENDENCE ON THE SYSTEM SIZE AND ON THE BOUNDARY-CONDITIONS [J].
PANGALI, C ;
RAO, M ;
BERNE, BJ .
MOLECULAR PHYSICS, 1980, 40 (03) :661-680
[28]   INTEGRAL-EQUATION THEORY FOR DENSE DIPOLAR HARD-SPHERE FLUID [J].
PATEY, GN .
MOLECULAR PHYSICS, 1977, 34 (02) :427-440
[29]   INTEGRAL-EQUATION PREDICTIONS OF LIQUID-STATE STRUCTURE FOR WATERLIKE INTERMOLECULAR POTENTIALS [J].
PETTITT, BM ;
ROSSKY, PJ .
JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (03) :1451-1457
[30]   EFFECTS OF PERIODIC BOUNDARY-CONDITIONS ON EQUILIBRIUM PROPERTIES OF COMPUTER-SIMULATED FLUIDS .1. THEORY [J].
PRATT, LR ;
HAAN, SW .
JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (03) :1864-1872