A molecular dynamics study of water between Lennard-Jones walls

An MD simulation of 216 ST2 water molecules between 12-6 Lennard-Jones walls has been performed which extend over 20 ps at an average temperature of 287 K. The oxygen atom density profile is reported the influence of the walls on the orientation of the water molecules on the self-diffusion coefficie...

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Bibliographic Details
Published inChemical physics letters Vol. 102; no. 6; pp. 550 - 554
Main Authors Sonnenschein, R., Heinzinger, K.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 01.01.1983
Elsevier Science
Subjects
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Physics
Solid-fluid interfaces
Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)
Water
Autocorrelation function
Self diffusion
Liquid state
Liquid solid interface
Liquid state structure
Molecular dynamics method
Molecular dynamics
Theoretical study
Diffusion coefficient
Velocity correlation function
Inorganic compound
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Summary:An MD simulation of 216 ST2 water molecules between 12-6 Lennard-Jones walls has been performed which extend over 20 ps at an average temperature of 287 K. The oxygen atom density profile is reported the influence of the walls on the orientation of the water molecules on the self-diffusion coefficient have been investigated The results are compared with those from MC and MD simulations of similar systems.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(83)87463-6