Details

Autor(en) / Beteiligte

• Hall, K.
• Ashtari, M.
• Cann, N. M.

Titel

On simulations of complex interfaces: Molecular dynamics simulations of stationary phases

Ist Teil von

• The Journal of chemical physics, 2012-03, Vol.136 (11), p.114705-114705-14

Ort / Verlag

United States: American Institute of Physics

Erscheinungsjahr

2012

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Methodological considerations for molecular dynamics simulations of complex interfaces are presented in this article. A slab geometry is examined in the context of stationary phases where selectivity occurs predominantly in pores within silica beads. Specifically, we examine the Whelk-O1 interface with n -hexane/2-propanol, the TMA-(Pro) 2 -N(CH 3 )-tether interface with n -hexane/2-propanol, and the C 18 H 37 Si interface with water/methanol. The following methodological issues are considered in detail: The assessment of solvent density within the confined region and excluded volume of the interface; the structural equilibration of surface-bound moieties; solvent equilibration for binary mixtures; surface size effects, and periodic boundary conditions; the treatment of electrostatic interactions; and the impact of pore size.