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3 MOLECULAR SIMULATION The two sets of methods for computer simulations of molecular fluids are : Monte Carlo and molecular dynamics. In both cases the simulations are performed on a relatively small number of particles (atoms, ions, and/or molecules) of the order of 100 < N < 10,000 confined in a periodic box, or simulation supercell. The interparticle interactions are represented by pair potentials, and it is generally assumed that the total potential energy of the system can be described as a sum of these pair interactions. Very large numbers of particle configurations are generated on a computer in both methods, and, with the help of statistical mechanics, many useful thermodynamic and structural properties of the fluid (pressure, temperature, internal energy, heat capacity, radial distribution functions, etc.) can then be directly calculated from this microscopic information about instantaneous atomic positions and velocities. Before embarking on a description of the molecular modelling techniques, we should first briefly explain the role of computer simulations in general. What is exactly molecular simulation? Molecular simulation is a computational ‘experiment’ conducted on a molecular model. The Molecular model is built on the given sufficient knowledge about the intermolecular interactions. Clearly, it would be very nice if we could obtain essentially exact results for a given model system, without having to rely on approximate theories. However, we can compare the calculated properties of a model system with those of an experimental system: if the two disagree, our model is inadequate, i.e. we have to improve on our estimate of the intermolecular interactions. Rephrasing, the validity of any simulation will rest on the suitability and accuracy of the equations/parameters used for the intermolecular potentials. Molecular mechanics 25PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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