Computer simulation of water

John C. Shelley and Daniel R. Berard, Computer Simulation of Water Physi-sorption at Metal-Water Interfaces. 

Computer Simulation of Water Molecules at Mineral Surfaces... 

Goodfellow JM, Finney JL, Barnes P (1982) Monte Carlo computer simulation of water-amino acid interactions. Proc R Soc Lond B214 213-228... 

An analysis of computer simulations of water at different pressures by Hummer et al. (110) suggested that hydrophobic contact pairs become increasingly destabilized with increasing pressure. The proposed scenario could explain the pressure denaturation of proteins as a swelling in terms of water molecules that enter the hydrophobic core by creating water-separated hydrophobic contacts. Additional support for the validity of Hummer s IT-model analysis has been achieved by pressure-dependent computer simulation studies of isolated pairs of hydrophobic particles, as well as rather concentrated solutions of hydrophobic particles (111, 112). Recently, the pressure-induced swelling of a polymer composed of apolar particles at low temperatures can be observed (113). 

R. Kutteh and T. P. Straatsma, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1998, Vol. 13, pp. 75-136. Molecular Dynamics with General Holonomic Constraints and Applications to Internal Coordinate Constraints. J. C. Shelley and D. R. Berard, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1998, Vol. 12, pp. 137-205. Computer Simulation of Water Physisorption at Metal-Water Interfaces. 

Ramzi Kutteh and T. P. Straatsma, Molecular Dynamics with General Holonomic Constraints and Application to Internal Coordinate Constraints. John C. Shelley and Daniel R. Bward, Computer Simulation of Water Physisorptioii at Metal-Water InterfEices. 

Over the past 15 years, a large number of papers have appeared dealing with computer simulations of water structure, thanks to the increased capacity and availability of fast computers. Simulations are based on accepting a reasonable expression for the pairwise interaction of water molecules, namely, the pair potential (energy) function. Much has been learned from simulation studies, and the results are valuable hints as to what the structure of liquid water may be, but not necessarily as to what the structure must be. Because of computational limitations, the typical sample of water molecules used in such analyses is about 500. If these molecules formed a small droplet, the radius would be five molecules, half of which would be from the outside layer. Thus, one must expect some dramatic surface effects. Furthermore, as discussed below, the calculations are based on a pairwise potential energy function this is probably a most serious limitation, as also discussed below. 

The strength of the water-metal interaction together with the surface corrugation gives rise to much more drastic changes in water structure than the ones observed in computer simulations of water near smooth nonmetallic surfaces. Structure in the liquid state is usually characterized by pair correlation functions (PCFs). Because of the homogeneity and isotropy of the bulk liquid phase, they become simple radial distribution functions (RDFs), which do only depend on the distance between two atoms. Near an interface, the PCF depends not only on the interatomic distance but also on the position of, say the first, atom relative to the interface and the direction of the interatomic distance vector. Hence, considerable changes in the atom-atom PCFs can be expected close to the surface. 

P-28 - Computer simulations of water in zeolites C. Bussaia, R. Haberlandt, S. Hannongbuai and S. dost... 

D. B. Boyd, Eds., Wiley-VCH, New York, 1998, Vol. 12, pp. 137—205. Computer Simulation of Water Physisorption at Metal—Water Interfaces. 

Degtiareva A, Elektorowicz M. (2001). A computer simulation of water quality change due to dredging of heavy metals contaminated sediments in the Old Harbor of Montreal. Water Quality Research Journal of Canada 36(1) 1-19. 

D. W. Wood, Computer simulation of water and aqueous solutions, in Water A Comprehensive Treatise, Vol. 6 (F. Franks, ed.). Plenum Press, New York, 1979. 

Computer Simulation of Water Physisorption at Metal-Water Interfaces... 

---