Polymer coarse-graining

Polymers to Proteins, NIC Symposium Series, Jiilich, Germany, 2004, pp. 83—140. Monte Carlo Simulation of Polymers Coarse-Grained Models. 

Becker, N., Everaers, R. From rigid base pairs to semiflexible polymers Coarse-graining DNA. Phys. Rev. E 76, 021923 (2007). doi 10.1103/PhysRevE.76.021923... 

It is now accepted that for a simulation to be termed multi-scale, a meaningful and well-defined connection between the various length and time scales is necessary. Techniques have been devised in which simulations on more than one scale are combined to achieve a better understanding of the system as a whole.Molecular dynamics as well as Monte Carlo simulations have been applied in polymer coarse-graining including techniques that combine atomistic single-chain Monte Carlo results with results from molecular dynamics simulations on the meso-scale, the automatic simplex mapping technique, " the inverted Boltzmann method, and others." ... 

Coarse-grained models have a longstanding history in polymer science. Long-chain molecules share many common mesoscopic characteristics which are independent of the atomistic stmcture of the chemical repeat units [4, 5 and 6]. The self-similar stmcture [7, 8, 9 and 10] on large length scales is only characterized by a single length scale, the chain extension R. 

Monte Carlo simulations, which include fluctuations, then yields Simulations of a coarse-grained polymer blend by Wemer et al find = 1 [49] in the strong segregation limit, in rather good... 

Fig. 8.8 The bond fluctuation model. In this example three bcmds in the polymer arc incorporated into a singk effecti bond between effective moncmers . (Figure adapted from Baschnagel J, K Binder, W Paul, M Laso, U Sutcr, I Batouli [N ]ilge and T Burger 1991. On the Construction of Coarse-Grained Models for Linear Flexible Polymer-Chains -Distribution-Functions for Groups of Consecutive Monomers. Journal of Chemical Physics 93 6014-6025.)...

The bond fluctuation model (BFM) [51] has proved to be a very efficient computational method for Monte Carlo simulations of linear polymers during the last decade. This is a coarse-grained model of polymer chains, in which an effective monomer consists of an elementary cube whose eight sites on a hypothetical cubic lattice are blocked for further occupation (see... 

R. B. Pandey, A. Milchev, K. Binder. Semidilute and concentrated polymer solutions near attractive walls Dynamic Monte Carlo simulation of density and pressure profiles of a coarse-grained model. Macromolecules 50 1194-1204, 1997. 

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

Keywords. Atomistic models, Bridging, Coarse-grained models, Polymers, Simulations... 

Mapping Atomistically Detailed Models of Flexible Polymer Chains in Melts to Coarse-Grained Lattice Descriptions ... 

A suitable approach to the equilibration of an amorphous polymer system at bulk density becomes much more likely when the fully atomistic model in continuous space is replaced by an equivalent coarse-grained model on a lattice with sufficient conformational flexibility. Different strategies, which seek results at different levels of detail, can be employed to create an appropriate coarse-grained model. Section 4 (Doruker, Mattice) describes an approach which attempts to retain a connection with the covalent bonds in the polymer. The rotational isomeric state (RIS) [35,36] model for the chain is mapped into... 

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