Molecular clusters in liquid methanol:: a Reverse Monte Carlo study

被引:44
作者
Bakó, I [1 ]
Jedlovszky, P [1 ]
Pálinkás, G [1 ]
机构
[1] Hungarian Acad Sci, Cent Res Inst Chem, H-1525 Budapest, Hungary
基金
匈牙利科学研究基金会;
关键词
D O I
10.1016/S0167-7322(00)00124-0
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
The structure and topology of molecular clusters present in liquid methanol has been investigated by Reverse Monte Carlo (RMC) simulation. In the simulation results of an X-ray and a neutron diffraction experiment, the latter being performed on fully deuterated methanol, has been fitted simultaneously. Due to the weak contribution of the O-H correlation in the fitted functions, the resulting O-H partial pair correlation function is found to be unreliable. In particular, the height of its first peak, which describes the hydrogen bonding in the system, appears to be extremely low. Therefore the structure of the hydrogen bonds has not been analyzed. The analysis of the existing molecular clusters, based on the O-O separation of the molecules, reveals that about 20% of the molecules are monomers, about one third of the clusters contain cyclic unit, and most of the cycles are built up by either three or four molecules. No significant amount of hexameric rings are found. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:243 / 254
页数:12
相关论文
共 23 条
[1]   H-BOND IN METHANOL - A MOLECULAR-DYNAMICS STUDY [J].
ALONSO, J ;
BERMEJO, FJ ;
GARCIAHERNANDEZ, M ;
MARTINEZ, JL ;
HOWELLS, WS .
JOURNAL OF MOLECULAR STRUCTURE, 1991, 250 (2-4) :147-170
[2]   The reverse Monte Carlo technique applied to fluids of diatomic molecules [J].
Colognesi, D ;
DeSantis, A ;
Rocca, D .
MOLECULAR PHYSICS, 1996, 88 (02) :465-476
[3]   On the uniqueness of the Reverse Monte Carlo simulation for molecular liquids [J].
DeSantis, A ;
Rocca, D .
MOLECULAR SIMULATION, 1996, 17 (03) :143-156
[4]   ASPECTS OF THE PERCOLATION PROCESS FOR HYDROGEN-BOND NETWORKS IN WATER [J].
GEIGER, A ;
STILLINGER, FH ;
RAHMAN, A .
JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (09) :4185-4193
[5]   MOLECULAR-DYNAMICS SIMULATION OF LIQUID METHANOL [J].
HAUGHNEY, M ;
FERRARIO, M ;
MCDONALD, IR .
JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (19) :4934-4940
[6]   Investigation of the uniqueness of the reverse Monte Carlo method: Studies on liquid water [J].
Jedlovszky, P ;
Bako, I ;
Palinkas, G ;
Radnai, T ;
Soper, AK .
JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (01) :245-254
[8]   OPTIMIZED INTERMOLECULAR POTENTIAL FUNCTIONS FOR LIQUID ALCOHOLS [J].
JORGENSEN, WL .
JOURNAL OF PHYSICAL CHEMISTRY, 1986, 90 (07) :1276-1284
[9]   ON THE STRUCTURE OF METHYL-ALCOHOL AT ROOM-TEMPERATURE [J].
MAGINI, M ;
PASCHINA, G ;
PICCALUGA, G .
JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (04) :2051-2056
[10]   HYDROGEN-BONDING IN LIQUID METHANOL [J].
MATSUMOTO, M ;
GUBBINS, KE .
JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (03) :1981-1994