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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.<\/jats:p>","DOI":"10.1063\/1.3693516","type":"journal-article","created":{"date-parts":[[2012,3,19]],"date-time":"2012-03-19T22:27:37Z","timestamp":1332196057000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":10,"title":["On simulations of complex interfaces: Molecular dynamics simulations of stationary phases"],"prefix":"10.1063","volume":"136","author":[{"given":"K.","family":"Hall","sequence":"first","affiliation":[{"name":"Queen's University Department of Chemistry, , Kingston, Ontario K7L 3N6 Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"M.","family":"Ashtari","sequence":"additional","affiliation":[{"name":"Queen's University Department of Chemistry, , Kingston, Ontario K7L 3N6 Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"N. 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