The shear viscosity of rigid water models

González, Miguel A.; Abascal, J. L. F.

doi:10.1063/1.3330544

Cited by 310 publications

(243 citation statements)

References 24 publications

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“…The changes in these quantities in Table II were small so that they may not be meaningful considering the statistical uncertainty, but these anomalous tendencies have been shown by experiments at the room temperature 71,72 and indicated in simulations of several water models at/below the room temperature. 62,73,74 Note that η and the integrated auto-correlation function I η (t) obtained by the ZMM are close to the SPME results, compared with the group-cutoff RF and the potential shifting method. 45 Finally note that the change in the ZMM parameters induces the change in the equilibrated density and that the change in the equilibrated density induces the change in the physical properties which also depend on the force field.…”

Section: Effectmentioning

confidence: 68%

“…45 Finally note that the change in the ZMM parameters induces the change in the equilibrated density and that the change in the equilibrated density induces the change in the physical properties which also depend on the force field. 75 Thus the obtained difference of physical properties via the ZMM parameter change does not only show the error of the ZMM but also reflect the force-field property in general (e.g., TIP3P exhibits, compared with an experiment and other force-field models, a higher diffusion constant, 64,76,77 and a lower viscosity 62,64,78 ). However, if the density change is sufficiently small, then the force-field dependence should be negligible in practical applications.…”

Section: Effectmentioning

confidence: 99%

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A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system

Wang

Nakamura

Fukuda

2016

The Journal of Chemical Physics

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THE JOURNAL OF CHEMICAL PHYSICS 144, 114503 (2016) A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system We performed extensive and strict tests for the reliability of the zero-multipole (summation) method (ZMM), which is a method for estimating the electrostatic interactions among charged particles in a classical physical system, by investigating a set of various physical quantities. This set covers a broad range of water properties, including the thermodynamic properties (pressure, excess chemical potential, constant volume/pressure heat capacity, isothermal compressibility, and thermal expansion coefficient), dielectric properties (dielectric constant and Kirkwood-G factor), dynamical properties (diffusion constant and viscosity), and the structural property (radial distribution function). We selected a bulk water system, the most important solvent, and applied the widely used TIP3P model to this test. In result, the ZMM works well for almost all cases, compared with the smooth particle mesh Ewald (SPME) method that was carefully optimized. In particular, at cut-off radius of 1.2 nm, the recommended choices of ZMM parameters for the TIP3P system are α ≤ 1 nm −1 for the splitting parameter and l = 2 or l = 3 for the order of the multipole moment. We discussed the origin of the deviations of the ZMM and found that they are intimately related to the deviations of the equilibrated densities between the ZMM and SPME, while the magnitude of the density deviations is very small. C 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license

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Section: Effectmentioning

confidence: 68%

Section: Effectmentioning

confidence: 99%

A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system

Wang

Nakamura

Fukuda

2016

The Journal of Chemical Physics

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“…The SPC/E model is a slight reparametrization of the simple point charge (SPC) model, with a modified value of q O (charge on oxygen atoms) and q H (charge on hydrogen atoms), in order to add an average polarization correction to the potential energy function. The properties of the SPC/E water model have been well studied with µ = 0.729 mPa s (González & Abascal 2010), ρ = 994 kg m −3 , γ LV = 0.0636 N m −1 , (Vega & De Miguel 2007) at 300 K and 1 bar, which are very close to those of the real bulk water. The solid atoms were modelled as uncharged LJ particles with σ S-S = 0.2637 nm and ε S-S = 42.5723 kJ mol −1 , which were chosen to be hydrophilic to the SPC/E water.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 90%

“…In order to execute MD simulations that are geometrically and physically similar to the experiments, a liquid-solid pair should be carefully chosen so that the fringe propagates L ∼ 1 nm during several nanoseconds. We choose the liquid to be water using the extended simple point charge (SPC/E) water model (Berendsen, Grigera & Straatsma 1987) with µ = 0.729 mPa s (González & Abascal 2010), ρ = 994 kg m −3 , γ LV = 0.0636 N m −1 , (Vega & De Miguel 2007), and L ∼ 1 nm for the SPC/E water droplet at 300 K and 1 bar. Consequently Oh ∼ 1 in the MD simulations, the same order as Oh in the experiments.…”

Section: Multiscale Experimentsmentioning

confidence: 99%

Multiscale dynamic wetting of a droplet on a lyophilic pillar-arrayed surface

2013

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Dynamic wetting of a droplet on lyophilic pillars was explored using a multiscale combination method of experiments and molecular dynamics simulations. The excess lyophilic area not only provided excess driving force, but also pinned the liquid around the pillars, which kept the moving contact line in a dynamic balance state every period of the pillars. The flow pattern and the flow field of the droplet on the pillar-arrayed surface, influenced by the concerted effect of the liquid-solid interactions and the surface roughness, were revealed from the continuum to the atomic level. Then, the scaling analysis was carried out employing molecular kinetic theory. Controlled by the droplet size, the density of roughness and the pillar height, two extreme regimes were distinguished, i.e. R ∼ t 1/3 for the rough surface and R ∼ t 1/7 for the smooth surface. The scaling laws were validated by both the experiments and the simulations. Our results may help in understanding the dynamic wetting of a droplet on a pillar-arrayed lyophilic substrate and assisting the future design of pillar-arrayed lyophilic surfaces in practical applications.

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“…The CHARMM36 lipid model was parameterized for use with the TIP3P water model. This water model overestimates viscosity liquid water, 4 resulting in spuriously high rates of selfdiffusion. This model also overestimates the dielectric constant of water, 5 so the physical description of the partitioning of charged or polar solutes between the aqueous solution and the bilayer interior is imperfect.…”

Section: Introductionmentioning

confidence: 99%

The CHARMM36 Force Field for Lipids Can Be Used With More Accurate Water Models

Sajadi¹,

Rowley²

2018

Preprint

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The CHARMM36 force field for lipids is widely used in simulations of lipid bilayers. The CHARMM family of force fields were developed for use with the TIP3P water model. This water model has an anomalously high dielectric constant and low viscosity, which limits its accuracy in the calculation of quantities like permeability coefficients. The TIP3P-FB and TIP4P-FB water models are more accurate in terms of the dielectric constant and transport properties, which could allow more accurate simulations of systems containing water and lipids. To test whether the CHARMM36 lipid force field is compatible with the TIP3P-FB and TIP4P-FB water models, we have performed simulations of DPPC and POPC bilayers. The calculated headgroup area, compressibility, order parameters, and X-ray form factors are in good agreement with the experimental values, indicating that these improved water models can be used with the CHARMM36 lipid force field without modification. The water permeability predicted by these models is significantly different; the TIP3P-model diffusion in solution and at the lipid-water interface is anomalously fast due to the spuriously low viscosity of TIP3P-model water, but the PMF of permeation is higher for the TIP3P-FB and a TIP4P-FB models due to their high excess chemical potentials.

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The shear viscosity of rigid water models

Cited by 310 publications

References 24 publications

A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system

A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system

Multiscale dynamic wetting of a droplet on a lyophilic pillar-arrayed surface

The CHARMM36 Force Field for Lipids Can Be Used With More Accurate Water Models

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