6533b7dcfe1ef96bd1272812
RESEARCH PRODUCT
Monte Carlo Simulations in Polymer Science
Kurt Bindersubject
Condensed Matter::Soft Condensed MatterHybrid Monte CarloQuantitative Biology::BiomoleculesComputer scienceQuantum Monte CarloMonte Carlo methodDynamic Monte Carlo methodMonte Carlo integrationMonte Carlo method in statistical physicsStatistical physicsKinetic Monte CarloMonte Carlo molecular modelingdescription
Monte Carlo methods are useful for computing the statistical properties of both single macromolecules of various chemical architectures and systems containing many polymers (solutions, melts, blends, etc.). Starting with simple models (lattice models such as the self-avoiding walk or the bond fluctuation model, as well as coarse-grained or chemically realistic models in the continuum) various algorithms exist to generate conformations typical for thermal equilibrium, but dynamic Monte Carlo methods can also model diffusion and relaxation processes (as described by the Rouse and the reptation models for polymer melt dynamics). Limitations of the method are explained, and also the measures to be taken to avoid pitfalls and thus obtain valid simulation results are discussed.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-01-01 |