The role of molecular modeling in confined systems: impact and prospects

Molecular modeling at the electronic and atomistic levels plays an important and complementary role to experimental studies of confinement effects. Theory and atomistic simulation can provide fundamental understanding, determine the limits of well known macroscopic laws such as Kelvin's equatio...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2011-01, Vol.13 (1), p.58-85
Hauptverfasser:	Gubbins, Keith E, Liu, Ying-Chun, Moore, Joshua D, Palmer, Jeremy C
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Chemistry Colloidal state and disperse state Computer simulation Confinement Diffusion Exact sciences and technology General and physical chemistry Mathematical analysis Mathematical models Monte Carlo methods Nanostructure Porous materials Surface physical chemistry
Online-Zugang:	Volltext
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