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Numerical simulations of solvation in simple polar solvents The simulation model

4 NUMERICAL SIMULATIONS OF SOLVATION IN SIMPLE POLAR SOLVENTS THE SIMULATION MODEL  [Pg.138]

The simplest simulated system is a Stockmayer fluid structureless particles characterized by dipole-dipole and Lennard-Jones interactions, moving in a box (size L) with periodic botmdary conditions. The results described below were obtained using 400 such particles and in addition a solute atom A which can become an ion of charge q embedded in this solvent. The long range nature of the electrostatic interactions is handled within the effective dielectric environment seheme. In this approach the simulated system is taken to be surrounded by a continuum dielectric environment whose dielectric constant e is to be chosen self consistently with that eomputed from the simulation. Accordingly, the electrostatic potential between any two partieles is supplemented by the image interaction associated with a spherical dielectric boundary of radius (taken equal to L/2) placed so that one of these [Pg.138]

Lennard-Jones, dipole-dipole, and charge-dipole potentials, given by [Pg.138]

The terms containing in the electrostatic potentials and are the reaction field image terms.The last term in Eq. [4.3.26] is included in the Lagrangian as a constraint, in order to preserve the magnitude of the dipole moments ( [l = J,) with a SHAKE [Pg.138]

Under these simulation conditions the pressure fluctuates in the range 500+100 At.The dielectric constant is computed from pine solvent simulations, using the [Pg.139]




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In simulations

Model polarization

Modeling solvation

Modeling solvents

Modelling numerical

Models of solvation

Models of solvent

Numerical Simulation Model

Numerical model

Numerical modeling

Polar solvation

Polar solvent model

Polar solvents

Polarity of solvents

Polarity, solvent

Polarity/polarization solvent

Polarization of the solvent

Polarization solvent

Simple model

Simple solvent

Simulant modeling

Simulated model

Simulated modeling

Solvate models

Solvate numerous

Solvation Models

Solvation/solvents

Solvation/solvents simple models

Solvent model

Solvent models model

Solvent polar solvents

Solvent polarity modelling

Solvent simulation

Solvent solvating

The Simulation Model

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