Monte Carlo Simulation of Coarse Grain Polymeric Systems
| Autor: | Paul F. Nealey, François Detcheverry, Juan J. de Pablo, Darin Q. Pike, Marcus Müller |
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| Rok vydání: | 2009 |
| Předmět: |
Materials science
Quantum Monte Carlo Monte Carlo method General Physics and Astronomy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Condensed Matter::Soft Condensed Matter Hybrid Monte Carlo Dynamic Monte Carlo method Diffusion Monte Carlo Monte Carlo method in statistical physics Statistical physics Kinetic Monte Carlo 0210 nano-technology Monte Carlo molecular modeling |
| Zdroj: | Physical Review Letters. 102 |
| ISSN: | 1079-7114 0031-9007 |
| DOI: | 10.1103/physrevlett.102.197801 |
| Popis: | We introduce a particle-based Monte Carlo formalism for the study of polymeric melts, where the interaction energy is given by a local density functional, as is done in traditional field-theoretic models. The method enables Monte Carlo simulations in arbitrary ensembles and direct calculation of free energies. We present results for the phase diagram and the critical point of a binary homopolymer blend. For a symmetric diblock copolymer, we compute the distribution of local stress in lamellae and locate the order-disorder transition. |
| Databáze: | OpenAIRE |
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