Literature DB >> 22482537

A comparison of the value of viscosity for several water models using Poiseuille flow in a nano-channel.

A P Markesteijn1, Remco Hartkamp, S Luding, J Westerweel.   

Abstract

The viscosity-temperature relation is determined for the water models SPC/E, TIP4P, TIP4P/Ew, and TIP4P/2005 by considering Poiseuille flow inside a nano-channel using molecular dynamics. The viscosity is determined by fitting the resulting velocity profile (away from the walls) to the continuum solution for a Newtonian fluid and then compared to experimental values. The results show that the TIP4P/2005 model gives the best prediction of the viscosity for the complete range of temperatures for liquid water, and thus it is the preferred water model of these considered here for simulations where the magnitude of viscosity is crucial. On the other hand, with the TIP4P model, the viscosity is severely underpredicted, and overall the model performed worst, whereas the SPC/E and TIP4P/Ew models perform moderately.

Entities:  

Year:  2012        PMID: 22482537     DOI: 10.1063/1.3697977

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  5 in total

1.  The nano-structural inhomogeneity of dynamic hydrogen bond network of TIP4P/2005 water.

Authors:  Vladimir Belosludov; Kirill Gets; Ravil Zhdanov; Valery Malinovsky; Yulia Bozhko; Rodion Belosludov; Nikolay Surovtsev; Oleg Subbotin; Yoshiyuki Kawazoe
Journal:  Sci Rep       Date:  2020-04-30       Impact factor: 4.379

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

Authors:  Wenbo Yu; Pedro E M Lopes; Benoît Roux; Alexander D MacKerell
Journal:  J Chem Phys       Date:  2013-01-21       Impact factor: 3.488

3.  Connection between water's dynamical and structural properties: Insights from ab initio simulations.

Authors:  Cecilia Herrero; Michela Pauletti; Gabriele Tocci; Marcella Iannuzzi; Laurent Joly
Journal:  Proc Natl Acad Sci U S A       Date:  2022-05-19       Impact factor: 12.779

4.  COFFDROP: A Coarse-Grained Nonbonded Force Field for Proteins Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of Amino Acids.

Authors:  Casey T Andrews; Adrian H Elcock
Journal:  J Chem Theory Comput       Date:  2014-10-07       Impact factor: 6.006

5.  Thermodynamics at Solid-Liquid Interfaces.

Authors:  Michael Frank; Dimitris Drikakis
Journal:  Entropy (Basel)       Date:  2018-05-12       Impact factor: 2.524

  5 in total

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