The ice/water interface: A molecular dynamics simulation using the simple point charge model

1990 ◽  
Vol 92 (7) ◽  
pp. 4634-4635 ◽  
Author(s):  
Omar A. Karim ◽  
Paul A. Kay ◽  
A. D. J. Haymet
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Point Charge ◽  
Dynamics Simulation ◽  
Water Interface ◽  
Simple Point ◽  
Point Charge Model ◽  
Charge Model ◽  
Ice Water

Molecular Dynamics Study of Aqueous Solutions IX. Dynamical Properties of an NH4Cl Solution

1979 ◽  
Vol 34 (9) ◽  
pp. 1083-1092 ◽  
Author(s):  
Gy. I. Szász ◽  
W. O. Riede ◽  
K. Heinzinger
Keyword(s):  
Molecular Dynamics ◽  
Point Charge ◽  
Rotational Diffusion ◽  
Single Point ◽  
Chloride Ions ◽  
Dynamics Simulation ◽  
Water Model ◽  
Point Charge Model ◽  
Charge Model ◽  
Dynamical Properties

Abstract The dynamical properties of an aqueous ammonium chloride solution have been calculated from a molecular dynamics simulation over 3.5 picoseconds at a temperature of 301 K where the basic periodic cube contained 200 water molecules, 8 ammonium ions and 8 chloride ions. The effective pair potentials are based on the ST 2 water model, a rigid tetrahedral four point charge model for NH4+, and a single point charge model for CI-. The coefficients of self-diffusion and of rotational diffusion, the spectral densities of hindered translations and of librations, the correlation times of the dipole moment vector and the vector connecting the two protons in a water molecule are reported separately for the various subsystems - NH4+ , Cl-, bulk water, hydration water of NH4+ and CI- - and are compared with the available experimental data. Implications with respect to the structure breaking ability of the ions are discussed.

scholarly journals A Molecular Dynamics Study of Aqueous Solutions. VIII. Improved Simulation and Structural Properties of a NH4Cl Solution

1979 ◽  
Vol 34 (7) ◽  
pp. 840-849 ◽  
Author(s):  
Gy. I. Szász ◽  
K. Heinzinger
Keyword(s):  
Molecular Dynamics ◽  
Structural Properties ◽  
Point Charge ◽  
Complex Structure ◽  
Hydration Shell ◽  
Orientational Order ◽  
Dynamics Simulation ◽  
Ammonium Ion ◽  
Point Charge Model ◽  
Charge Model

A molecular dynamics simulation of an aqueous ammonium chloride solution has been carried out at a mass density of 1.027 g/cm3, corresponding to a 2.2 m solution, and at a temperature of T = 301 K. The effective pair potentials are based on the ST2 model of water, a rigid tetra­hedral four point charge model of NH4+ and a single point charge model of Cl-. The calculated structural properties of this solution are discussed and compared with those obtained for alkali halide solutions. The first hydration shell of the ammonium ion contains on the average eight water molecules, it has a more complex structure than the hydration shells of cations with spherical symmetry. The static orientational order of water dipole moments indicate a structure breaking ability of NH4+.

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