Transport Properties of Super‐cooled Water: A Molecular Dynamics Simulation Study Using  SPC /E Model | Zendy

Park Dong Kue | Zendy; Yoon ByungWoo | Zendy; Lee Song Hi | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

Transport Properties of Super‐cooled Water: A Molecular Dynamics Simulation Study Using SPC /E Model

Author(s) -

Park Dong Kue,

Yoon ByungWoo,

Lee Song Hi

Publication year - 2015

Publication title -

bulletin of the korean chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.237

H-Index - 59

ISSN - 1229-5949

DOI - 10.1002/bkcs.10083

Subject(s) - molecular dynamics , thermodynamics , diffusion , water model , chemistry , canonical ensemble , statistical physics , physics , materials science , chemical physics , computational chemistry , monte carlo method , mathematics , statistics

In this study, molecular dynamics simulations of a water model, SPC /E (extended simple point charge), are carried out in the canonical ensemble over the temperature range 243–273 K with Ewald summation. Radial distribution functions g OO ( r ), g OH ( r ), and g HH ( r ) at 268 K and the transport properties (self‐diffusion coefficients D , viscosities η , and thermal conductivities λ ) at 243–273 K for SPC /E water are evaluated and compared with experimental data. The temperature dependence of the transport properties of SPC /E water is discussed.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research