AB-INITIO MONTE-CARLO-STUDIES OF CONCENTRATED AQUEOUS CESIUM HYDROXIDE-SOLUTIONS

被引：6

作者：

BERTAGNOLLI, H ^{[1
]}

ZWEIER, H ^{[1
]}

DAVID, A ^{[1
]}

机构：

[1] UNIV WURZBURG,INST PHYS CHEM,D-97070 WURZBURG,GERMANY

来源：

BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 1993年 / 97卷 / 09期

关键词：

COMPUTER EXPERIMENTS; IONIC SOLUTION; LIQUIDS; MONTE-CARLO-SIMULATION; AB-INITIO MONTE-CARLO-SIMULATION;

D O I：

10.1002/bbpc.19930970910

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：

Ab initio Monte Carlo simulations of concentrated aqueous cesium hydroxide solutions are reported. This method of structure modelling that requires no intermolecular interaction potential as input was applied to ionic solutions for the first time. The comparison of the resulting atom pair correlation functions with those of pure liquid water indicated a disordered arrangement of the water molecules. The influence of the structure breaking cesium ions seems to prevent an orientation of the water molecules acorrding to the pure water structure even in the dilutest solution.

引用

页码：1125 / 1130

页数：6

共 50 条

[41] ELECTROCHEMICAL AND SPECTROSCOPIC STUDIES OF PLUTONIUM IN CONCENTRATED AQUEOUS CARBONATE AND CARBONATE-HYDROXIDE SOLUTIONS
VARLASHKIN, PG
BEGUN, GM
PETERSON, JR
RADIOCHIMICA ACTA, 1984, 35 (04) : 211 - 218
[42] On the Structure of Aqueous Cesium Fluoride and Cesium Iodide Solutions: Diffraction Experiments, Molecular Dynamics Simulations, and Reverse Monte Carlo Modeling
Viktoria Mile
Orsolya Gereben
Kohara, Shinji
Pusztai, Laszlo
JOURNAL OF PHYSICAL CHEMISTRY B, 2012, 116 (32): : 9758 - 9767
[43] Ab initio MO and Monte Carlo simulation study on the conformation of L-alanine zwitterion in aqueous solution
Kikuchi, O
Watanabe, T
Ogawa, Y
Takase, H
Takahashi, O
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 1997, 10 (03) : 145 - 151
[44] Solvation structure of glucosamine in aqueous solution as studied by Monte Carlo simulation using ab initio fitted potential
Siraleartmukul, K
Siriwong, K
Remsungnen, T
Muangsin, N
Udomkichdecha, W
Hannongbua, S
CHEMICAL PHYSICS LETTERS, 2004, 395 (4-6) : 233 - 238
[45] Ab initio MO and Monte Carlo Simulation Study on the Conformation of L-Alanine Zwitterion in Aqueous Solution
Kikuchi, O.
Watanabe, T.
Ogawa, Y.
Takase, H.
Journal of Physical Organic Chemistry, 10 (03):
[46] Magnetic and electronic properties of double perovskite Lu2MnCoO6: Ab-initio calculations and Monte Carlo simulation
Ahmed, S. Sidi
Boujnah, M.
Bahmad, L.
Benyoussef, A.
El Kenz, A.
CHEMICAL PHYSICS LETTERS, 2017, 685 : 191 - 197
[47] The electronic, magnetic and electrical properties of Mn2FeReO6: Ab-initio calculations and Monte-Carlo simulation
Kibbou, M.
Benhouria, Y.
Boujnah, M.
Essaoudi, I
Ainane, A.
Ahuja, R.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2020, 495
[48] Al-dependent electronic and magnetic properties of YCrO3 with magnetocaloric application: An ab-initio and Monte Carlo approach
Bhowmik, Tushar Kanti
Sinha, Tripurari Prasad
PHYSICA B-CONDENSED MATTER, 2021, 606
[49] Predicting liquid-vapour equilibria for water using an ab-initio potential from histogram reweighting Monte Carlo simulations
Mackie, AD
Hernández-Cobos, J
Vega, LF
MOLECULAR SIMULATION, 2000, 24 (1-3) : 63 - 69
[50] Ab-initio molecular deformation barriers using auxiliary-field quantum Monte Carlo with application to the inversion barrier of water
Baer, R
CHEMICAL PHYSICS LETTERS, 2000, 324 (1-3) : 101 - 107

← 1 2 3 4 5 →