title: Incorporating a hydrophobic solid into a coarse grain liquid framework: graphite in an aqueous amphiphilic environment.
abstract: A method is presented for incorporating a solid into a coarse grain liquid model. From the fully atomistic solid-liquid site-site description the solid is replaced by an implicit potential. The liquid particles are then coarse grained by appealing to statistical mechanics and probability theory. The dimensionality problem which arises is overcome with an approximate treatment and a force field is derived for graphite interacting with an existing coarse grain liquid model. Water is considered separately by using the experimentally observed contact angle between a water droplet and a graphite surface. Finally, the solid is restored to an explicit representation to allow for different geometries.
authors.affiliation: Center for Molecular Modeling, Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, USA. snielsen@cmm.upenn.edu
authors.forename: Steven O
authors.initials: SO
authors.lastname: Nielsen
authors.forename: Goundla
authors.initials: G
authors.lastname: Srinivas
authors.forename: Michael L
authors.initials: ML
authors.lastname: Klein
mesh_terms: D000327:Adsorption; D000473:Alkanes / Q000737:chemistry; D002627:Chemistry, Physical / Q000379:methods*; D004134:Dimyristoylphosphatidylcholine / Q000737:chemistry; D006108:Graphite / Q000737:chemistry; D008958:Models, Molecular; D015233:Models, Statistical; D008968:Molecular Conformation; D037742:Nanotubes, Carbon / Q000737:chemistry; D020959:Polyethylene / Q000737:chemistry; D011108:Polymers / Q000737:chemistry; D011336:Probability; D013499:Surface Properties; D014867:Water / Q000737:chemistry*
chemical_list: D000473:Alkanes; D037742:Nanotubes, Carbon; D011108:Polymers; D014867:Water; C007548:n-dodecane; D006108:Graphite; D020959:Polyethylene; D004134:Dimyristoylphosphatidylcholine