Simulation of the Liquid State

I am therefore not going to discuss the nuts and bolts of molecular simulation, except to mention an often overlooked fact, which is the reason for much of the success of these approaches. Most simulations are carried out still typically for less than a thousand molecules, and if it was not for the use of periodic boimdary conditions (PBC) it would not be possible to simulate bulk systems with this number of molecules. These systems would have such a high surface to voliune ratio that the results would be dominated by surface effects. The PBC procedure is illustrated in Figiue 1, which shows a two-dimensional square cell in which the molecules are surrounded by image cells. A molecule near the cell boundary interacts with the real molecules in the central cell and with image cell molecules. Molecules leaving the cell re-enter through the opposite face with the same velocity. 

Chemical Modelling Applications and Theory, Volume 2 The Royal Society of Chemistry, 2002 

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F. Floris, M. Persico, A. Tani and J. Tomasi, Ab initio effective pair potentials for simulations of the liquid state, based on the polarizable continuum model of the solvent, Chem. Phys. Lett., 199 (1992) 518-524. 

The extensive use of liquid water as a solvent and reagent in chemical reactions, the widespread occurrence of water on the planet Earth, and the unique role of water as a biological life-support system combine to make an understanding of the properties of liquid water in terms of structure a matter of central importance to chemistry, the earth sciences and biology. The focus of this chapter is to review recent research studies of the structure of water at ordinary temperature and pressure, and to present an opinion on the state of knowledge about this system considered both as a structural problem in physical chemistry and as a methodological problem in computer simulation of the liquid state. ... 

The molecular simulation of liquids is now a vast field of human endeavour, and we open with a contribution on Simulation of the Liquid State by David Heyes. David captures the spirit of the SPR exactly when he writes ... The ready availability of fast computers has meant that there are many more researchers working in this ever expanding field. .. [and]. .. 1 have restricted my discussion to. .. areas that have interested me . 

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