Abstract
The aim of Molecular Dynamics (MD) simulation is to study a system by recreating it on the computer as close to nature as possible, i.e. by simulating the dynamics of a system in all microscopic detail over a physical length of time relevant to the properties of interest. MD simulation generates very detailed information at the microscopic level and the conversion of this information into macroscopic level is the province of statistical mechanics. Therefore, MD simulations act as a bridge between microscopic length and time scales and the macroscopic world of the laboratory: we provide a guess at the interactions between molecules, and obtain predictions of bulk properties. Simulations act as a bridge also between theory and experiment. We may test a theory by conducting a simulation using the same model. We may test the model by comparing with experimental results. We may also carry out simulations on the computer that are difficult or impossible in the laboratory (for example, working at extremes of temperature or pressure). Finally we may want to make direct comparisons with experimental measurements made on specific materials, in which case a good model of molecular interactions is essential. The aim of so-called ab initio molecular dynamics is to reduce the amount of fitting and guesswork in this process to a minimum. On the other hand, we may be interested in phenomena of a rather generic nature, or we may simply want to discriminate between good and bad theories.
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Mitra, S., Chaplot, S.L. (2011). Applications of Molecular Dynamics Simulations. In: Santra, S.B., Ray, P. (eds) Computational Statistical Physics. Texts and Readings in Physical Sciences. Hindustan Book Agency, Gurgaon. https://doi.org/10.1007/978-93-86279-50-7_7
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