A potential model for the study of ices and amorphous water: TIP4P/Ice

Abascal, J. L. F.; Sanz, Eduardo; Fernández, Ramón; Vega, Carlos

doi:10.1063/1.1931662

Cited by 1,207 publications

(1,088 citation statements)

References 50 publications

Supporting

Mentioning

1,017

Contrasting

Unclassified

Order By: Relevance

“…2 Within this range, empirical atomistic representations occupy an important niche with respect to length scale and efficiency. 3,4 The most basic, "rigid water" construct, with fixed OH bond length, HOH angle, and distribution of partial charges, dates to the pre-computer era 5 and still forms the basis of modern mainstream models, such as the TIPnP's, 3,[6][7][8] or the SPC's, 9, 10 while flexible variants, [11][12][13] with variable bond lengths and bond angles, provide improved descriptions of bulk liquid properties.…”

Section: Introductionmentioning

confidence: 99%

Natural polarizability and flexibility via explicit valency: The case of water

Kale

Herzfeld

2012

The Journal of Chemical Physics

View full text Add to dashboard Cite

As the dominant physiological solvent, water drives the folding of biological macromolecules, influences conformational changes, determines the ionization states of surface groups, actively participates in catalytic events, and provides "wires" for long-range proton transfer. Elucidation of all these roles calls for atomistic simulations. However, currently available methods do not lend themselves to efficient simulation of proton transfer events, or even polarizability and flexibility. Here, we report that an explicit account of valency can provide a unified description for the polarizability, flexibility, and dissociability of water in one intuitive and efficient setting. We call this approach LEWIS, after the chemical theory that inspires the use of valence electron pairs. In this paper, we provide details of the method, the choice of the training set, and predictions for the neat ambient liquid, with emphasis on structure, dynamics, and polarization. LEWIS water provides a good description of bulk properties, and dipolar and quadrupolar responses.

show abstract

Section: Introductionmentioning

confidence: 99%

Natural polarizability and flexibility via explicit valency: The case of water

Kale

Herzfeld

2012

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…The variations among the models are consistent with the results for ice Ih. The SPC/E model underestimates the molar volume by 3%-4%, 33,45 the TIP4P/Ice model overestimates the molar volume by 1%, 45 and the TIP4P-FQ/Ice model, by construction, gives the correct molar density. Experimentally, the molar volume is 35.57 Å 3 / molecule with an argon guest ͑at 100 K, prepared at 0.1 kbar and determined at 1 atm͒.…”

Section: Resultsmentioning

confidence: 99%

“…For the argon-argon interactions we use a Lennard-Jones potential with = 0.2375 kcal/ mol and = 3.405 Å. 43 Three different water potentials are used: SPC/E, 44 TIP4P/Ice, 45 and TIP4P-FQ/Ice. 46 The SPC/E potential is a commonly used potential, which has been applied in many studies of clathrate hydrates.…”

Section: Methodsmentioning

confidence: 99%

“…The TIP4P/Ice model is a reparametrization of the TIP4P model, 47 which accurately reproduces the densities and phase coexistence properties of many of the ice phases. 45 The TIP4P-FQ/Ice model is a polarizable model, a reparametrization of the TIP4P-FQ model, 48 which gives an accurate density and melting point for ice Ih. 46 All simulations are done in the isothermal-isobaric ͑con-stant T-P-N͒ ensemble by coupling to a pressure bath and a Nosé-Hoover temperature bath.…”

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Proton disorder and the dielectric constant of type II clathrate hydrates

Rick

Freeman

2010

The Journal of Chemical Physics

View full text Add to dashboard Cite

Computational studies are presented examining the degree of proton disorder in argon and molecular hydrogen sII clathrate hydrates. Results are presented using a variety of model potentials for the dielectric constant, the proton order parameter, and the molecular volume for the clathrate systems. The dielectric constant for the clathrate systems is found to be lower than the dielectric constant of ice in all models. The ratio of the clathrate to ice dielectric constant correlates well with the ratio of the densities, which is not the case for comparisons to the liquid, so that differences in the dielectric constants between ice and the clathrates are most likely due to differences in densities. Although the computed dielectric constant is a strong function of the model potential used, the ratio of the dielectric constant of ice to that of the clathrates is insensitive to the model potential. For the nonpolar guest molecules used in the current study, the degree proton of disorder is found to depend weakly on the identity of the guest but the dielectric constant does not appear to be sensitive to pressure or the type of guest.

show abstract

“…The H 2 O -H 2 O interactions were described using the TIP4P-ice rigid water model 4 , validated to reproduce the melting temperature of ice Ih at STP, and not reoptimized here. The parameters were optimized using a Newton-Raphson minimization scheme.…”

mentioning

confidence: 99%