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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.

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

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Schlagwörter: computational chemistry; modeling; polymers; simulation
 Zusammenfassung: 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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Sprache(n): eng - English
 Datum: 2002-09-16
 Publikationsstatus: Erschienen
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Keine Begutachtung
 Identifikatoren: eDoc: 28609
ISI: 000178183800002
Anderer: P-02-123
 Art des Abschluß: -

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Titel: ChemPhysChem
  Alternativer Titel : ChemPhysChem
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: -
Seiten: - Band / Heft: 3 (9) Artikelnummer: - Start- / Endseite: 754 - 769 Identifikator: ISSN: 1439-4235