| Recap |
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this Lecture you have learnt the following |
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Summary |
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In this lecture, we have used our knowledge of intermolecular potentials (forces) to investigate the structure and molecular movement in liquids. The radial distribution function g (r) was defined. If a molecule is located at the origin, g(r) gives the ratio of local density  (r) at r and the bulk density. |
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The thermodynamic properties of liquids can be obtained from this and other more detailed distribution functions. Equation (11.3) and (11.4) give the internal energy and pressure. Computer simulation methods are one of the "simplest" means to obtain these distribution functions. The central quantities are the intermolecular forces. The intermolecular forces between two complicated molecules depend on the relative distances and orientations. It is best to represent a molecule as a collection of sites and to estimate the interaction between two molecules as the pairwise sum of the interactions of all sites of one molecule with all the sites of the other. |
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A three site simple point charge (SPC) model of water was described in this lecture. The O-O, O-H and H-H distributions in liquid water were also presented and simple algorithms to perform Monte Carlo and classical molecular dynamics simulations were outlined. |
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