Molecular dynamics simulations of structural transitions and phase coexistence in water pentamers

被引:12
作者
Bosma, WB [1 ]
Rhodes, MM [1 ]
机构
[1] Bradley Univ, Dept Chem, Peoria, IL 61625 USA
关键词
D O I
10.1063/1.1515764
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
Molecular dynamics simulations of water pentamers were carried out using the semiempirical Parameterization Method 3 method to calculate the forces. Simulations were performed in the microcanonical ensemble, at several (average) vibrational temperatures. Three distinct transitions were observed in these systems, corresponding to the onset of phase coexistence and of two hydrogen bond rearrangements that were predicted by previous structural calculations. A detailed study of the high-temperature pentamer dynamics is presented, which clarifies the distinction between liquidlike behavior and simple structural rearrangements in these systems. (C) 2002 American Institute of Physics.
引用
收藏
页码:9286 / 9292
页数:7
相关论文
共 46 条
[1]   Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential [J].
Akhmatskaya, EV ;
Cooper, MD ;
Burton, NA ;
Masters, AJ ;
Hillier, IH .
CHEMICAL PHYSICS LETTERS, 1997, 267 (1-2) :105-110
[2]  
Allen M. P., 1987, COMPUTER SIMULATIONS, DOI [10.1093/oso/9780198803195.001.0001, DOI 10.1093/OSO/9780198803195.001.0001]
[3]   ENERGETIC AND THERMODYNAMIC SIZE EFFECTS IN MOLECULAR CLUSTERS [J].
BIXON, M ;
JORTNER, J .
JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (03) :1631-1642
[4]   SIMULATION OF THE INTERMOLECULAR VIBRATIONAL-SPECTRA OF LIQUID WATER AND WATER CLUSTERS [J].
BOSMA, WB ;
FRIED, LE ;
MUKAMEL, S .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (06) :4413-4421
[5]   The bifurcation rearrangement in cyclic water clusters: Breaking and making hydrogen bonds [J].
Brown, MG ;
Keutsch, FN ;
Saykally, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (22) :9645-9647
[6]   Terahertz laser vibration-rotation-tunneling spectrum of the water pentamer-d10.: Constraints on the bifurcation tunneling dynamics [J].
Cruzan, JD ;
Viant, MR ;
Brown, MG ;
Lucas, DD ;
Liu, K ;
Saykally, RJ .
CHEMICAL PHYSICS LETTERS, 1998, 292 (4-6) :667-676
[7]   The far-infrared vibration-rotation-tunneling spectrum of the water tetramer-d8 [J].
Cruzan, JD ;
Brown, MG ;
Liu, K ;
Braly, LB ;
Saykally, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (16) :6634-6644
[8]   Molecular dynamics study of water clusters, liquid, and liquid-vapor interface of water with many-body potentials [J].
Dang, LX ;
Chang, TM .
JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (19) :8149-8159
[9]   Small clusters of water molecules using density functional theory [J].
Estrin, DA ;
Paglieri, L ;
Corongiu, G ;
Clementi, E .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (21) :8701-8711
[10]   MULTIPHOTON IONIZATION STUDIES OF CLUSTERS OF IMMISCIBLE LIQUIDS .2. C6H6-(H2O)N, N=3-8 AND (C6H6)2-(H2O)1,2 [J].
GARRETT, AW ;
ZWIER, TS .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (05) :3402-3410