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RESEARCH PRODUCT

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

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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 Open image in new window 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).