Diffusion coefficient and shear viscosity of rigid water models

Tazi, Sami; Boţan, Alexandru; Salanne, Mathieu; Marry, Virginie; Turq, Pierre; Rotenberg, Benjamin

doi:10.1088/0953-8984/24/28/284117

Cited by 102 publications

(147 citation statements)

References 25 publications

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“…The SAC functions have lots of oscillations with a fast decay within 0.06 ps and an oscillatory peak at 0.13 ps. These functions are somewhat similar to the ones reported by Guo et al 27 and Tazi et al 29 which show much more smooth curve without lots of oscillations. The positions of the first minimum (at 0.06 ps) and the first peak (at 0.13 ps) coincide exactly.…”

Section: Resultssupporting

confidence: 90%

“…0.67, 28 0.68, 29 0.72, 23 and 0.729 cP 24 for SPC/E (the results for TIP3P and SPC/E correspond to temperatures slightly above 300 K except Ref. 24 for 298 K), and 0.855 24 and 0.83 cP 29 for TIP4P/2005.…”

mentioning

confidence: 95%

“…24 for 298 K), and 0.855 24 and 0.83 cP 29 for TIP4P/2005. Though TIP4P/2005 performs quite well, the prediction from SPC/E is somewhat acceptable at room temperatures and this water model has been widely used.…”

mentioning

confidence: 96%

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Molecular Dynamics Simulation Study for Shear Viscosity of Water at High Temperatures using SPC/E Water Model

Lee

2014

Bulletin of the Korean Chemical Society

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In the past decades, many classical force fields for molecular simulations on water have been developed. [1][2][3][4][5][6][7][8][9][10][11][12][13] A review article in 2002 indicates that there are 46 water models, 14 which were classified as rigid, flexible, and polarizable models. 15 The most popular water models -the TIP3P (transferable intermolecular potential 3P quite well, the prediction from SPC/E is somewhat acceptable at room temperatures and this water model has been widely used. However, MD results for shear viscosity at high temperatures are rarely found in the literature. In this study, we utilize the GreenKubo (GK) formula for the calculation of shear viscosities of SPC/E water using MD simulations over the range of temperatures 300 to 550 K. The primary goal of this study is to compare shear viscosities of water with the experimental measures at high temperatures and to examine the temperature dependence of shear viscosity of SPC/E water. Molecular Dynamics SimulationCanonical ensemble MD simulations of N = 1024 water molecules with Ewald summation over the range of temperatures 300 to 550 K were carried out for equilibration in the cubic box of length L determined from water densities at given temperatures (see Table 1). Ewald summations were used in our simulations with the parameter for  = 2.0 Å 1 and the real-space cut distance r cut and K max chosen as 10.0 Å and 7, respectively. Nosé-Hoover thermostat 30,31 was used to keep the temperature constant (the Nosé-Hoover thermostat relaxation constant is given as Q = 10 f k B with f as the number of degrees of freedom and k B as the Boltzmann constant). The usual periodic boundary condition was applied in the x-, y-, and z-direction, and the minimum image convention for pair potential were applied. The equations of translational motion were solved using a velocity Verlet algorithm 32 with a time step of l0 15 second (1 fs) and a quaternion formulation 33,34 was employed to solve the equations of rotational motion about the center of mass of rigid SPC/E water molecules. The configurations of water molecules were stored every 10 time steps for further analysis. The systems were fully equilibrated for 500,000 time steps and the equilibrium properties are averaged over 10 blocks of 100,000 time steps (0.1 ns).The original GK formula for viscosity  is given by ,where (2) is the pressure of particle i on to the wall with  = xy, xz, yx, yz, zx, and zy. Results and DiscussionWe plot the stress auto-correlation (SAC) functions, the

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Section: Resultssupporting

confidence: 90%

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confidence: 95%

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Molecular Dynamics Simulation Study for Shear Viscosity of Water at High Temperatures using SPC/E Water Model

Lee

2014

Bulletin of the Korean Chemical Society

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“…Similar to previously reported results, 93 the pressure autocorrelation function shows a fast decay and oscillations within 0.2 ps, followed by a slower decay ( Figure S5(a) in the supplementary material 40 ). Integrating the autocorrelation function gives the viscosity and its convergence can be found in Figure S5(b) in the supplementary material.…”

Section: E Bulk Phasesupporting

confidence: 90%

Six-site polarizable model of water based on the classical Drude oscillator

Lopes

Roux

et al. 2013

The Journal of Chemical Physics

117

151

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A polarizable water model, SWM6, was developed and optimized for liquid phase simulations under ambient conditions. Building upon the previously developed SWM4-NDP model, additional sites representing oxygen lone-pairs were introduced. The geometry of the sites is assumed to be rigid. Considering the large number of adjustable parameters, simulated annealing together with polynomial fitting was used to facilitate model optimization. The new water model was shown to yield the correct self-diffusion coefficient after taking the system size effect into account, and the dimer geometry is better reproduced than in the SWM4 models. Moreover, the experimental oxygen-oxygen radial distribution is better reproduced, indicating that the new model more accurately describes the local hydrogen bonding structure of bulk phase water. This was further validated by its ability to reproduce the experimental nuclear magnetic shielding and related chemical shift of the water hydrogen in the bulk phase, a property sensitive to the local hydrogen bonding structure. In addition, comparison of the liquid properties of the SWM6 model is made with those of a number of widely used additive and polarizable models. Overall, improved balance between the description of monomer, dimer, clustered, and bulk phase water is obtained with the new model compared to its SWM4-NDP polarizable predecessor, though application of the model requires an approximately twofold increase on computational resources.

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“…As it is well known that the computed values of the diffusion coefficient depend on the size of the simulation box [100][101][102] when periodic boundary conditions are applied, we set up a series of six simulation systems, containing 128, 256, 512, 1024, 2048, and 4096 water molecules, at normal water density of 33.0 nm -3 . If is the length of the periodic water box, and is the computed diffusion coefficient in the same periodic water box, then the dependence of on the length is given by:…”

Section: Self-diffusion Of Bulk Watermentioning

confidence: 99%