Disordered structure models molecular dynamics

Modeling studies are most useful when experimentally detenriined structures are of modest quality and suitable force-field potentials and modeling software are available. Although statistical methods such as Monte Carlo and molecular dynamics would be preferred in solution or other disordered states, we feel that energy minimization criteria are valid for static, ordered structures such as crystals. 

Quantum-chemical calculations, molecular dynamics (MD) simulations, and other model approaches have been used to describe the state of water on the surface of metals. The decrease in at the surface of Ag(llO) has been successfully reproduced by a jellium/point dipole model by assuming a disordered water structure at the interface [75]. In the case of hydrophilic surfaces, the first layer (or two) of water is strongly oriented by the forces emanating from the surface, but the bulk structure is soon recovered in a few layers after some very disorganized layers (see also Chap. 2.3 in Vol. 1). 

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