title: Modeling the separation of macromolecules: a review of current computer simulation methods.
abstract: Theory and numerical simulations play a major role in the development of improved and novel separation methods. In some cases, computer simulations predict counterintuitive effects that must be taken into account in order to properly optimize a device. In other cases, simulations allow the scientist to focus on a subset of important system parameters. Occasionally, simulations even generate entirely new separation ideas! In this article, we review the main simulation methods that are currently being used to model separation techniques of interest to the readers of Electrophoresis. In the first part of the article, we provide a brief description of the numerical models themselves, starting with molecular methods and then moving towards more efficient coarse-grained approaches. In the second part, we briefly examine nine separation problems and some of the methods used to model them. We conclude with a short discussion of some notoriously hard-to-model separation problems and a description of some of the available simulation software packages.
authors.affiliation: Department of Physics, University of Ottawa, Ottawa, Ontario, Canada. gary.slater@uOttawa.ca
authors.forename: Gary W
authors.initials: GW
authors.lastname: Slater
authors.forename: Christian
authors.initials: C
authors.lastname: Holm
authors.forename: Mykyta V
authors.initials: MV
authors.lastname: Chubynsky
authors.forename: Hendrick W
authors.initials: HW
authors.lastname: de Haan
authors.forename: Antoine
authors.initials: A
authors.lastname: Dubé
authors.forename: Kai
authors.initials: K
authors.lastname: Grass
authors.forename: Owen A
authors.initials: OA
authors.lastname: Hickey
authors.forename: Christine
authors.initials: C
authors.lastname: Kingsburry
authors.forename: David
authors.initials: D
authors.lastname: Sean
authors.forename: Tyler N
authors.initials: TN
authors.lastname: Shendruk
authors.forename: Lixin
authors.initials: L
authors.lastname: Zhan
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D004586:Electrophoresis / Q000379:methods*; D046911:Macromolecular Substances / Q000737:chemistry / Q000302:isolation & purification*; D046210:Microfluidic Analytical Techniques / Q000379:methods*; D008956:Models, Chemical; D009010:Monte Carlo Method
chemical_list: D046911:Macromolecular Substances