Theoretically informed coarse grain simulations of block copolymer melts: method and applications

Autor:	Umang Nagpal, Juan J. de Pablo, François Detcheverry, Darin Q. Pike, Paul F. Nealey
Rok vydání:	2009
Předmět:	Condensed Matter::Soft Condensed Matter Quantitative Biology::Biomolecules symbols.namesake Formalism (philosophy of mathematics) Materials science Monte Carlo method symbols Copolymer Nanotechnology General Chemistry Statistical physics Condensed Matter Physics Hamiltonian (quantum mechanics)
Zdroj:	Soft Matter. 5:4858
ISSN:	1744-6848 1744-683X
DOI:	10.1039/b911646j
Popis:	A newly developed formalism is described, in which models that have been traditionally addressed using field-theoretic methods are solved by resorting to Monte Carlo simulations in arbitrary ensembles. In the context of block copolymer melts, the formalism starts from a standard, field-based Hamiltonian, but describes the polymeric chains explicitly, as collections of beads connected by springs, and incorporates the effects of fluctuations. The general applicability of the method is illustrated by discussing several examples from the recent literature, including the effect of fluctuations on the order–disorder transition of diblock copolymers, the morphology of linear triblock copolymers, the directed assembly of copolymer on nanopatterned substrates, and the hierarchical assembly of nanoparticle-copolymer mixtures.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::85aac080c8cb25163c0107146b45fee0 https://doi.org/10.1039/b911646j Zobrazit plný text záznamu