title: Adaptive multiscale molecular dynamics of macromolecular fluids.
abstract: Until now, adaptive atomistic-coarse-grain (A/CG) molecular dynamics simulations have had very limited applicability because the on-the-fly CG → A transformation is problematic for all but those molecules whose CG representation consists of a single particle. Here, we solve this problem by combining a transitional healing region with a rotational dynamics of rigid atomistic fragments in the CG region. Error control is obtained by analysis of the A ↔ CG energy flow. We illustrate the method with adaptive multiscale simulations of liquid hexane and of a dilute polymer solution in a theta solvent.
authors.affiliation: Department of Chemistry, University of Texas at Dallas, 800 West Campbell Road, Richardson, Texas 75080, USA.
authors.forename: Steven O
authors.initials: SO
authors.lastname: Nielsen
authors.forename: Preston B
authors.initials: PB
authors.lastname: Moore
authors.forename: Bernd
authors.initials: B
authors.lastname: Ensing
mesh_terms: D046911:Macromolecular Substances / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D020959:Polyethylene / Q000737:chemistry; D012212:Rheology; D012399:Rotation; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D046911:Macromolecular Substances; D012997:Solvents; D020959:Polyethylene