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RESEARCH PRODUCT
Monte Carlo simulation of the glass transition in polymeric systems: Recent developments
Kurt BinderJörg Baschnagelsubject
chemistry.chemical_classificationChemistryGeneral Chemical Engineeringmedia_common.quotation_subjectMonte Carlo methodGeneral Physics and AstronomyThermodynamicsFrustrationPolymerCondensed Matter::Disordered Systems and Neural NetworksSquare (algebra)Chain lengthCooling rateDiffusion (business)Glass transitionmedia_commondescription
Abstract The bond fluctuation model on square and s.c. lattices is used as a coarse-grained model for flexible polymers in dense melts. Using an energy that favours long bonds, a conflict is created between the tendency of the bonds to stretch at low temperatures and packing constraints. This simple concept of ‘geometric frustration’ leads to glass transition. Both static and dynamic properties of this model are investigated by Monte Carlo simulations, paying attention to effects found by varying the cooling rate and the chain length N of the polymers. In two and three spatial dimensions an effective (cooling-rate dependent) glass transition temperature T g can be defined, where the system falls out of equilibrium. T g varies as T g(N) = T g(∞)—constant/N, consistent with the theory of Gibbs and DiMarzio. Furthermore, we determine the diffusion coefficient, whose temperature dependence is Vogel-Fulcher like in both spatial dimensions with T 2D 0 < T 3D 0 (T 0 is the Vogel-Fulcher temperature), and we prov...
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1995-04-01 | Philosophical Magazine B |