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  Coarse-graining in polymer simulation: From the atomistic to the mesoscopic scale and back

Müller-Plathe, F. (2002). Coarse-graining in polymer simulation: From the atomistic to the mesoscopic scale and back. ChemPhysChem, 3(9), 754-769. doi:10.1002/1439-7641(20020916)3:9<754:AID-CPHC754>3.0.CO;2-U.

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 Creators:
Müller-Plathe, Florian1, Author              
Affiliations:
1MPI for Polymer Research, Max Planck Society, ou_1309545              

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Free keywords: computational chemistry; modeling; polymers; simulation
 Abstract: Polymers can be theoretically and computationally described by models pertaining to different length scales and corresponding time scales. These models have traditionally been used independently of each other. Recently, considerable progress has been made In systematically linking models of different scales. This Review focuses on the generation of lattice and off-lattice coarse-grained polymer models, whose "monomers" correspond to roughly a chemical repeat unit, from chemically detailed atomistic simulations of the same polymers. Computational methods are described as well as applications to polymers in the melt and in solution. The success of multiscale simulations in solving real-world polymer problems that could not be solved in any other way suggests that they will have an important role to play in the future.

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Language(s): eng - English
 Dates: 2002-09-16
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: No review
 Identifiers: eDoc: 28609
ISI: 000178183800002
Other: P-02-123
DOI: 10.1002/1439-7641(20020916)3:9<754::AID-CPHC754>3.0.CO;2-U
 Degree: -

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Title: ChemPhysChem
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Weinheim, Germany : Wiley-VCH
Pages: - Volume / Issue: 3 (9) Sequence Number: - Start / End Page: 754 - 769 Identifier: ISSN: 1439-4235
CoNE: https://pure.mpg.de/cone/journals/resource/954925409790