Computer experiments on aqueous solution. I. Monte Carlo calculation on the hydration of methanol in an infinitely dilute aqueous solution with a new water–methanol pair potential

1983 ◽  
Vol 78 (1) ◽  
pp. 454-469 ◽  
Author(s):  
Susumu Okazaki ◽  
Koichiro Nakanishi ◽  
Hidekazu Touhara
Keyword(s):  
Aqueous Solution ◽  
Monte Carlo ◽  
Monte Carlo Calculation ◽  
Pair Potential ◽  
Computer Experiments ◽  
Dilute Aqueous Solution

scholarly journals Structure and Dynamics of Zr4+ in Aqueous Solution: An Ab Initio QM/MM Molecular Dynamics Study

2015 ◽  
Vol 15 (2) ◽  
pp. 155-162 ◽  
Author(s):  
Suwardi Suwardi ◽  
Harno Dwi Pranowo ◽  
Ria Armunanto
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Distribution Function ◽  
Pair Potential ◽  
Structural Data ◽  
Angular Distribution Function ◽  
Dilute Aqueous Solution ◽  
Dynamical Properties ◽  
Experimental Values ◽  
Three Body

A QM/MM molecular dynamics (MD) simulation has been carried out using three-body corrected pair potential to investigate the structural and dynamical properties of Zr4+ in dilute aqueous solution. Structural data in the form of radial distribution function, coordination number distribution, and angular distribution function were obtained. The results indicate eight water molecules coordinate to zirconium ion and have two angles of O-Zr4+-O, i.e. 72.0° and 140.0° with a Zr4+-O distance of 2.34 Å. According to these results, the hydration structure of Zr4+ ion in water was more or less well-defined square antiprismatic geometry. The dynamical properties have been characterized by the ligand’s mean residence time (MRT) and Zr4+-O stretching frequencies. The inclusion of the three-body correction was important for the description of the hydrated Zr4+ ion, and the results indicated in good agreement with experimental values.

Monte Carlo Simulations with an Improved Potential Function for Cu(II)-Water Including Neighbour Ligand Corrections

1991 ◽  
Vol 46 (4) ◽  
pp. 357-362 ◽  
Author(s):  
Bernd M. Rode ◽  
Saiful M. Islam
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Potential Function ◽  
Hydration Shell ◽  
Pair Potential ◽  
Computational Effort ◽  
Direct Construction ◽  
Simple Method ◽  
Dilute Aqueous Solution ◽  
Simple Pair

Abstract Monte Carlo simulations for a Cu2+ ion in infinitely dilute aqueous solution were performed on the basis of a simple pair potential function leading to a first-shell coordination number of 8, in contrast to experimental data. A simple method was introduced therefore, which allows the direct construction of a pair potential containing the most relevant 3-body interactions by means of a correction for the nearest neighbour ligands in the ion's first hydration shell. This procedure leads to much improved results, without significant increase in computational effort during potential construction and simulation

Monte Carlo studies on the structure of a dilute aqueous solution of methane

1978 ◽  
Vol 100 (18) ◽  
pp. 5705-5712 ◽  
Author(s):  
S. Swaminathan ◽  
S. W. Harrison ◽  
David L. Beveridge
Keyword(s):  
Aqueous Solution ◽  
Monte Carlo ◽  
Monte Carlo Studies ◽  
Dilute Aqueous Solution

Hydration of Fe+: A Monte Carlo simulation of water clusters and of a dilute aqueous solution

1988 ◽  
Vol 9 (8) ◽  
pp. 819-826 ◽  
Author(s):  
A. González-Lafont ◽  
J. M. Lluch ◽  
A. Oliva ◽  
J. Bertrán
Keyword(s):  
Aqueous Solution ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Water Clusters ◽  
Dilute Aqueous Solution
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