End-Bridging Monte Carlo: A Fast Algorithm for Atomistic Simulation of Condensed Phases of Long Polymer Chains

Autor:	Evangelia Zervopoulou, Travis D. Boone, Doros N. Theodorou, Vlasis G. Mavrantzas
Rok vydání:	1999
Předmět:	chemistry.chemical_classification Bridging (networking) Polymers and Plastics Organic Chemistry Monte Carlo method Dispersity Polymer Inorganic Chemistry Bond length chemistry Materials Chemistry Radius of gyration Dynamic Monte Carlo method Statistical physics Monte Carlo molecular modeling
Zdroj:	Macromolecules. 32:5072-5096
ISSN:	1520-5835 0024-9297
DOI:	10.1021/ma981745g
Popis:	The recently introduced end-bridging (EB) Monte Carlo move is revisited, and a thorough analysis of its geometric formulation and numerical implementation is given. Detailed results are presented from applying the move, along with concerted rotation, in atomistic simulations of polyethylene (PE) melt systems with mean molecular lengths ranging from C78 up to C500, flat molecular weight distributions, and polydispersity indices I ranging from 1.02 to 1.12. To avoid finite system-size effects, most simulations are executed in a superbox containing up to 5000 mers and special neighbor list strategies are implemented. For all chain lengths considered, excellent equilibration is observed of the thermodynamic and conformational properties of the melt at all length scales, from the level of the bond length to the level of the chain end-to-end vector. In sharp contrast, if no end bridging is allowed among the Monte Carlo moves, no equilibration is achieved, even for the C78 system. The polydispersity index I is f...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::5bee6656db7a14b94cb9d5dea5f0b320 https://doi.org/10.1021/ma981745g Zobrazit plný text záznamu