Polarizable water

Burnham C J, Li J C, Xantheas S S and Leslie M 1999 The parametrization of a Thole-type all-atom polarizable water model from first prinoiples and its applioation to the study of water olusters (n = 2-21) and the phonon speotrum of ioe Ih J. Chem. Phys. 110 4566-81... 

DE Smith, LX Dang. Computer simulations of NaCl association m polarizable water. J Chem Phys 100 3757-3766, 1994. 

Although a direct comparison between the iterative and the extended Lagrangian methods has not been published, the two methods are inferred to have comparable computational speeds based on indirect evidence. The extended Lagrangian method was found to be approximately 20 times faster than the standard matrix inversion procedure [117] and according to the calculation of Bernardo et al. [208] using different polarizable water potentials, the iterative method is roughly 17 times faster than direct matrix inversion to achieve a convergence of 1.0 x 10-8 D in the induced dipole. 

Ahlstrom P, Wallqvist A, Engstrom S, Jonsson B (1989) A molecular-dynamics study of polarizable water. Mol Phys 68(3) 563-581... 

Bernardo DN, Ding YB, Kroghjespersen K, Levy RM (1994) An anisotropic polarizable water model - incorporation of all-atom polarizabilities into molecular mechanics force-fields. J Phys Chem 98(15) 4180-4187... 

Yu HB, van Gunsteren WF (2004) Charge-on-spring polarizable water models revisited from water clusters to liquid water to ice. J Chem Phys 121(19) 9549—9564... 

Chen B, Xing JH, Siepmann JI (2000) Development of polarizable water force fields for phase equilibrium calculations. J Phys Chem B 104(10) 2391—2401... 

Kiyohara K, Gubbins KE, Panagiotopoulos AZ (1998) Phase coexistence properties of polarizable water models. Mol Phys 94(5) 803-808... 

Rullmann JAC, van Duijnen PT (1988) A polarizable water model for calculation of hydration energies. Mol Phys 63(3) 451-475... 

Jedlovszky P, Vallauri R (2005) Liquid-vapor and liquid-liquid phase equilibria of the Brodholt-Sampoli-Vallauri polarizable water model. J Chem Phys 122(8) 081101... 

Nymand TM, Linse P (2000) Molecular dynamics simulations of polarizable water at different boundary conditions. J Chem Phys 112(14) 6386-6395... 

Kutteh R, Nicholas JB (1995) Efficient dipole iteration in polarizable charged systems using the cell multipole method and application to polarizable water. Comput Phys Commun 86(3) 227—235... 

Zielinska et al. (1996) and Kelly and Holdren (1995) have summarized the stability in canisters of organics, some of which are U.S. EPA designated HAPs (hazardous air pollutants). Kelly and Holdren propose that for compounds whose stability in canisters is not known, estimates can be made based on species of similar physical and chemical characteristics. These characteristics include their vapor pressure, polarizability, water solubility, Henry s law coefficient in water, and estimated lifetimes with respect to reactions in air and in the aqueous phase. 

In general, however, the majority of properties do not yet seem to be more accurately predicted by polaiizable models than by unpolarizable ones, provided adequate care is taken in the parameterization process. Of course, if one wishes to examine issues associated with polarization, it must necessarily be included in the model. In the area of solvents, for instance, Bernardo et al. (1994) and Zhu and Wong (1994) have carefully studied the properties of polarizable water models. In addition, Gao, Habibollazadeh, and Shao (1995) have developed... 

Dang, L.X., Development of nonadditive intermolecular potentials using molecular-dynamics -solvation ofLi+ and F- ions in polarizable water. J. Chem.Phys. (1992) 96 6970-6977. 

Brodholt J, Sampoli M et al (1995) Liquidvapor and liquidliquid phase equilibria of the Brodholt-SampoliVallauri polarizable water model. Mol Phys 86 149... 

Table 16-1 shows results for the dielectric constant e(0), Kirkwood -factor gK, and the static dipole cross-correlation parameter g° = ( M(0) 2) /(Np ) — 1 where M(f) = IFit) is the system s collective dipole at time t, for a selected set of thermodynamic states. The experimental values for e(0) are shown within parentheses. The overall trend of these quantities with density and temperature is consistent with the expectation of a higher degree of dipolar correlation at higher densities and/or lower temperatures. At liquid-like densities (states 10-12), where polarizability effects are known to be important, the simulated model underestimates e(0), a feature common to most non-polarizable water models. Given the error bars and differences in thermodynamic states, our estimates for e(0) for states 10-12 are... 

Transferability to different temperatures is a particularly difficult task for polarizable water models. This statement is illustrated by the problems in predicting the PVT and phase coexistence properties. There are a handful of polarizable water models— including both dipole- and EE-based models— that are reasonably successful in predicting some of the structural and energetic changes in liquid water over a range of several hundred degrees. 

An Anisotropic Polarizable Water Model Incorporation of All-Atom Polarizabilities into Molecular Mechanics Force Fields. 

Iteration in Polarizable Charged Systems Using the Cell Multipole Method and Application to Polarizable Water. 

Dynamics Simulation of Polarizable Water by an Extended Lagrangian Method. 

Phase Coexistence Properties of Polarizable Water Models. 

Simulations of Polarizable Water at Different Boundary Conditions. 

In general, for each acid HA, the HA-(H20) -Wm model reaction system (MRS) comprises a HA (H20) core reaction system (CRS), described quantum chemically, embedded in a cluster of Wm classical, polarizable waters of fixed internal structure (effective fragment potentials, EFPs) [27]. The CRS is treated at the Hartree-Fock (HF) level of theory, with the SBK [28] effective core potential basis set complemented by appropriate polarization and diffused functions. The W-waters not only provide solvation at a low computational cost they also prevent the unwanted collapse of the CRS towards structures typical of small gas phase clusters by enforcing natural constraints representative of the H-bonded network of a surface environment. In particular, the structure of the Wm cluster equilibrates to the CRS structure along the whole reaction path, without any constraints on its shape other than those resulting from the fixed internal structure of the W-waters. 

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