Grain Modeling of Polymers

Department of Chemical Engineering Materials Science, University of California—Davis, Davis, California 

Reviews in Computational Chemistry, Volume 23 edited by Kenny B. Lipkowitz and Thomas R. Cundari Copyright 2007 Wiley-VCH, John Wiley Sons, Inc. 

Many questions about large scales have already been answered with simple bead-spring models. These models can reproduce scaling behaviors, thereby contributing to our basic understanding of how complex systems behave. However, to obtain numerical results that can be compared directly with experiments, one needs a meso-scale model that does not represent a simple generic polymer but instead represents the identity of the specific polymer being studied. A combination of atomistic and meso-scale models is needed, and the models have to be mapped onto each other as uniquely as possible. 

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.  

In addition to the techniques, in which a clearly identified mapping between length scales has been established, there exists a wide variety of models that can be chosen for computational efficiency on larger scales, but where 

---

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... 

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

Baschnagei, /., Binder, K, Doruker P., Gusev, A, A., Hahn, O., Kremer, K, Matt ice, W. L MUUer-Plathe, K, Murat, AL, Paul, W., Santos, S Sutter, U. IV, Dries, V, Bridging the Gap Between Atomistic and Coarse-Grained Models of Polymers Status and Perspectives. VoL 152, pp. 41-156. 

Cundari, Eds., Wiley-VCH, New York, 2006, Coarse Grain Modelling of Polymers. 

Roland Faller, Coarse-Grain Modelling of Polymers. 

J. Baschnagel, K. Binder, P. Doruker, A. A. Gusev, O. Hahn, K. Kremer, W. L. Mattice, F. Muller-Plathe, M. Murat, W. Paul, S. Santos, U. W. Suter, and V. Tries (2000) Bridging the gap between atomistic and coarse-grained models of polymers Status and perspectives. Adv. Polym. Sci. 152, pp. 41-156... 

---