Dang-Chang water model

The choice of the adjustable parameters used in conjunction with classical potentials can result to either effective potentials that implicitly include the nuclear quantization and can therefore be used in conjunction with classical simulations (albeit only for the conditions they were parameterized for) or transferable ones that attempt to best approximate the Born-Oppenheimer PES and should be used in nuclear quantum statistical simulations. Representative examples of effective force fields for water consist of TIP4P (Jorgensen et al. 1983), SPC/E (Berendsen et al. 1987) (pair-wise additive), and Dang-Chang (DC) (Dang and Chang 1997) (polarizable, many-body). The polarizable potentials contain - in addition to the pairwise additive term - a classical induction (polarization) term that explicitly (albeit approximately) accounts for many-body effects to infinite order. These effective potentials are fitted to reproduce bulk-phase experimental data (i.e., the enthalpy at T = 298 K and the radial distribution functions at ambient conditions) in classical molecular dynamics simulations of liquid water. Despite their simplicity, these models describe some experimental properties of liquid... 

Chang T-M, Dang LX (1996) Molecular dynamics simulations of CCI4-H2O liquid-liquid interface with polariazble potential models. J Chem Phys 104 6772-6783 Chang T-M, Dang LX (2005) Liquid-vapor interface of methanol-water mixtures a molecular dynamics study. J Phys Chem B 109 5759-5765... 

L. X. Dang, T. M. Chang, and A. Z. Panagiotojmulos,/. Chem. Phys., 117, 3522 (2002). Gibbs Ensemble Monte Carlo Simulations of Coexistence Properties of a Polarizable Potential Model of Water. 

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