An Introduction to Molecular Dynamics Computer Simulation.

Introduction to molecular simulation

Computer simulations have become an indispensable tool in many areas of science. They can be used to study systems that cannot be solved analytically. They can be employed as “computer experiments” to test theories or to generate new theoretical concepts. They also permit access to levels of detail that are often not accessible to experiments. For example, one has complete control over the init...

Molecular Dynamics computer simulation of nanoflows

In this paper we present the results of utilizing scientific computing methodologies to address an engineering problem from nano technologies. In nano and micro­scale, the calculation could only be done with some particle based representation method. One of them is Molecular Dynamics (MD) method. In the paper we describe the construction of the Molecular Dynamics Method and ...

Amorphous Silica: A Molecular Dynamics Computer Simulation

We use molecular dynamics computer simulations to calculate the frequency dependence of the specific heat of a SiO2 melt. The ions interact with the BKS potential and the simulations are done in the NVE ensemble. We find that the frequency dependence of the specific heat shows qualitatively the same behavior as the one of structural quantities, in that at high frequencies a microscopic peak is ...

Investigation of Melting by Molecular Dynamics Simulation

The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...

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