A NEW FLEXIBLE POLARIZABLE WATER MODEL

被引:106
作者
ZHU, SB [1 ]
SINGH, S [1 ]
ROBINSON, GW [1 ]
机构
[1] TEXAS TECH UNIV, DEPT BIOCHEM, SUBPICOSECOND & QUANTUM RADIAT LAB, LUBBOCK, TX 79409 USA
关键词
D O I
10.1063/1.460930
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
Both geometrical flexibility and instantaneously responsive electrical polarization are incorporated into a newly developed 5-site water model that includes one oxygen atom, two partially shielded protons, and two negative charges representing lone pairs. The charges are diffusively distributed. Their values are variable in accordance with the local field. The intramolecular potential function used is the one recently developed by Dang and Pettitt [J. Phys. Chem. 91, 3349 (1987)] for a free water molecule. In order to strengthen the angular dependence of the intermolecular dimer potential, a short-range Morse-type interaction is introduced to represent specific hydrogen bonding interactions. With this model we carry out a classical constant volume molecular dynamics simulation of liquid water at mass density 0.997 g/cm3 and room temperature 298 K. Results for the liquid structure, thermodynamic properties, transport dynamics, dielectric features, and spectroscopic characteristics are presented and compared with the experimental data and other relevant computer simulations. These comparisons show a significant improvement over the 3-site flexible/polarizable model developed earlier at Texas Tech. Though about four times computationally more intensive, the new model is still simple enough to be applied to studies of liquid water in the presence of various types of local perturbations, where electrical fields and orientational effects specifically require geometric flexibility and electrical polarization.
引用
收藏
页码:2791 / 2799
页数:9
相关论文
共 70 条
[11]  
BRUSH SG, 1966, J CHEM PHYS, V45, P210
[12]   A MONTE-CARLO SIMULATION STUDY OF A POLARIZABLE LIQUID - INFLUENCE OF THE ELECTROSTATIC INDUCTION ON ITS THERMODYNAMIC AND STRUCTURAL-PROPERTIES [J].
CABRAL, BJC ;
RIVAIL, JL ;
BIGOT, B .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (03) :1467-1473
[13]   COMPUTER-SIMULATION AND THEORETICAL RESULTS FOR A POLAR-POLARIZABLE FLUID [J].
CAILLOL, JM ;
LEVESQUE, D ;
WEIS, JJ ;
KUSALIK, PG ;
PATEY, GN .
MOLECULAR PHYSICS, 1985, 55 (01) :65-76
[14]  
CHEN SH, 1986, ADV CHEM PHYS, V54, P1
[15]   A NEW WATER POTENTIAL INCLUDING POLARIZATION - APPLICATION TO GAS-PHASE, LIQUID, AND CRYSTAL PROPERTIES OF WATER [J].
CIEPLAK, P ;
KOLLMAN, P ;
LYBRAND, T .
JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (11) :6755-6760
[16]   NONADDITIVITY OF INTERACTION IN WATER TRIMERS [J].
CLEMENTI, E ;
KOLOS, W ;
LIE, GC ;
RANGHINO, G .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1980, 17 (03) :377-398
[17]  
CLEMENTI E, 1983, INT J QUANTUM CHEM, P31
[18]   THE INFRARED PREDISSOCIATION SPECTRA OF WATER CLUSTERS [J].
COKER, DF ;
MILLER, RE ;
WATTS, RO .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (08) :3554-3562
[19]   SIMPLE INTRAMOLECULAR MODEL POTENTIALS FOR WATER [J].
DANG, LX ;
PETTITT, BM .
JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (12) :3349-3354
[20]   FLEXIBLE WATER-MOLECULES IN EXTERNAL ELECTROSTATIC POTENTIALS [J].
DINUR, U .
JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (15) :5669-5671