MOLECULAR-DYNAMICS SIMULATION OF THE TRANSPORT OF SMALL MOLECULES ACROSS A POLYMER MEMBRANE

The transport of small molecules through a polymer membrane is modeled using the computer simulation technique of molecular dynamics (MD). The transport coefficient is derived from a combination of the excess free energy and the diffusion constant. Both properties are derived from MD simulations, ap...

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Veröffentlicht in:	The Journal of chemical physics 1992-03, Vol.96 (6), p.4699-4704
Hauptverfasser:	SOK, RM, BERENDSEN, HJC, VANGUNSTEREN, WF
Format:	Artikel
Sprache:	eng
Schlagworte:	Applied sciences Chemistry Chemistry, Physical Exact sciences and technology Exchange resins and membranes Forms of application and semi-finished materials Physical Sciences Physics Physics, Atomic, Molecular & Chemical Polymer industry, paints, wood Science & Technology Technology of polymers
Online-Zugang:	Volltext
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