Bridging the Gap Between Atomistic and Coarse-Grained Models of Polymers: Status and Perspectives

@incollection{citeulike:3039911, abstract = {Recent developments that increase the time and distance scales accessible in the simulations of specific polymers are reviewed. Several different techniques are similar in that they replace a model expressed in fully atomistic detail with a coarse-grained model of the same polymer, atomistic → coarse-grained (and beyond!), thereby increasing the time and distance scales accessible within the expenditure of reasonable computational resources. The bridge represented by the right-pointing arrow can be constructed via different procedures, which are reviewed here. The review also considers the status of methods which reverse this arrow, atomistic ← coarse-grained. This “reverse-mapping” recovers a model expressed in fully atomistic detail from an arbitrarily chosen replica generated during the simulation of the coarse-grained system. Taken in conjunction with the efficiency of the simulation when the system is in its coarse-grained representation, the overall process permits a much more complete equilibration of the system (larger effective size of Δt) when that equilibration is performed with the coarse-grained replicas (II → III) than if it were attempted with the fully atomistic replicas (I → IV).}, author = {Baschnagel, J\"{o}rg and Binder, Kurt and Doruker, Pemra and Gusev, Andrei and Hahn, Oliver and Kremer, Kurt and Mattice, Wayne and M\"{u}ller-Plathe, Florian and Murat, Michael and Paul, Wolfgang and Santos, Serge and Suter, Ulrich and Tries, Volker }, citeulike-article-id = {3039911}, doi = {http://dx.doi.org/10.1007/3-540-46778-5\_2}, journal = {Viscoelasticity, Atomistic Models, Statistical Chemistry}, keywords = {2nnd, review}, pages = {41--156}, posted-at = {2008-07-24 15:04:20}, priority = {2}, title = {Bridging the Gap Between Atomistic and Coarse-Grained Models of Polymers: Status and Perspectives}, url = {http://dx.doi.org/10.1007/3-540-46778-5\_2}, year = {2000} }

TY - CHAP ID - citeulike:3039911 L3 - citeulike-article-id:3039911 TI - Bridging the Gap Between Atomistic and Coarse-Grained Models of Polymers: Status and Perspectives JF - Viscoelasticity, Atomistic Models, Statistical Chemistry SP - 41 EP - 156 N2 - Recent developments that increase the time and distance scales accessible in the simulations of specific polymers are reviewed. Several different techniques are similar in that they replace a model expressed in fully atomistic detail with a coarse-grained model of the same polymer, atomistic → coarse-grained (and beyond!), thereby increasing the time and distance scales accessible within the expenditure of reasonable computational resources. The bridge represented by the right-pointing arrow can be constructed via different procedures, which are reviewed here. The review also considers the status of methods which reverse this arrow, atomistic ← coarse-grained. This “reverse-mapping” recovers a model expressed in fully atomistic detail from an arbitrarily chosen replica generated during the simulation of the coarse-grained system. Taken in conjunction with the efficiency of the simulation when the system is in its coarse-grained representation, the overall process permits a much more complete equilibration of the system (larger effective size of Δt) when that equilibration is performed with the coarse-grained replicas (II → III) than if it were attempted with the fully atomistic replicas (I → IV). KW - 2nnd KW - review AU - Baschnagel, Jörg AU - Binder, Kurt AU - Doruker, Pemra AU - Gusev, Andrei AU - Hahn, Oliver AU - Kremer, Kurt AU - Mattice, Wayne AU - Müller-Plathe, Florian AU - Murat, Michael AU - Paul, Wolfgang AU - Santos, Serge AU - Suter, Ulrich AU - Tries, Volker PY - 2000/// UR - http://dx.doi.org/10.1007/3-540-46778-5_2 ER -