Size and structure of molecular clusters in supercritical water

被引:4
作者
Churakov, SV [1 ]
Kalinichev, AG
机构
[1] Moscow MV Lomonosov State Univ, Moscow 117234, Russia
[2] Russian Acad Sci, Inst Expt Mineral, Chernogolovka 142432, Russia
关键词
D O I
10.1007/BF02700717
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
The type and topology of hydrogen-bonded molecular clusters of water are investigated by the molecular dynamics method for five models of water in supercritical conditions, Small clusters (of the order of 10 molecules) are present in all models, even at densities of less than 0.2 g/cm(3). When the density increases, a phase transition occurs from vapor-like to fluid-like state. Among small clusters, linear structures are predominant.
引用
收藏
页码:548 / 553
页数:6
相关论文
共 16 条
[1]  
Allen M. P., 1987, Computer Simulation of Liquids, DOI DOI 10.1093/OSO/9780198803195.001.0001
[2]   CONNECTIVITY OF HYDROGEN-BONDS IN LIQUID WATER [J].
BLUMBERG, RL ;
STANLEY, HE ;
GEIGER, A ;
MAUSBACH, P .
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (10) :5230-5241
[3]   AN IMPROVED POTENTIAL FOR NON-RIGID WATER-MOLECULES IN THE LIQUID-PHASE [J].
BOPP, P ;
JANCSO, G ;
HEINZINGER, K .
CHEMICAL PHYSICS LETTERS, 1983, 98 (02) :129-133
[4]   The effect of pressure on deuterium-hydrogen fractionation in high-temperature water [J].
Driesner, T .
SCIENCE, 1997, 277 (5327) :791-794
[5]   HYDROGEN-BONDING IN SUPERCRITICAL WATER .1. EXPERIMENTAL RESULTS [J].
GORBATY, YE ;
KALINICHEV, AG .
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (15) :5336-5340
[6]   THE PAIR-CORRELATION FUNCTIONS OF WATER AT A PRESSURE OF 1000 BAR IN THE TEMPERATURE-RANGE 25-500-DEGREES-C [J].
GORBATY, YE ;
DEMIANETS, YN .
CHEMICAL PHYSICS LETTERS, 1983, 100 (05) :450-454
[7]  
GORBATYI YE, 1998, NATURE, P78
[8]   A COMPUTER-SIMULATION STUDY OF THE LIQUID-VAPOR COEXISTENCE CURVE OF WATER [J].
GUISSANI, Y ;
GUILLOT, B .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (10) :8221-8235
[9]   HYDROGEN-BONDING IN SUPERCRITICAL WATER - A MONTE-CARLO SIMULATION [J].
KALINICHEV, AG ;
BASS, JD .
CHEMICAL PHYSICS LETTERS, 1994, 231 (2-3) :301-307
[10]   MOLECULAR-DYNAMICS AND SELF-DIFFUSION IN SUPERCRITICAL WATER [J].
KALINICHEV, AG .
BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1993, 97 (07) :872-876