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Diffusion of two different water models and thermal conductivity in a protein—water system
Author(s) -
Blumhagen K.,
Muegge I.,
Knapp E. W.
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)59:4<271::aid-qua2>3.0.co;2-v
Subject(s) - thermal conductivity , autocorrelation , cutoff , diffusion , fick's laws of diffusion , molecular dynamics , thermodynamics , langevin dynamics , einstein relation , chemistry , water model , displacement (psychology) , constant (computer programming) , function (biology) , boundary value problem , statistical physics , physics , computational chemistry , mathematics , statistics , psychotherapist , metric (unit) , operations management , computer science , biology , psychology , quantum mechanics , evolutionary biology , programming language , economics
The diffusion constant of dynamics simulation data evaluated by the time‐dependent displacement or the velocity autocorrelation function provides equivalent results. The diffusion constant ( D ) increases with the cutoff distance for electrostatic energy. An extended version of the TIP 3 P water model provides a proper value of D at small cutoff distance (8.5 Å); the SPC/E water model requires a larger cutoff distance (11.0 Å). Considering Langevin dynamics with a total friction γ, the Einstein relation ( D ∼ 1/γ) is valid for large enough friction (γ > 5 ps −1 ) only. Heating of a protein‐water system by stochastic dynamics at the boundary is studied in detail. The calculated thermal conductivity of water agrees with experiment. The thermal conductivity of a protein molecule is about a factor of two smaller. © 1996 John Wiley & Sons, Inc.