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Multiscale Simulation Methods for Polymers

Karimi-Varzaneh, Hossein Ali (2011):
Multiscale Simulation Methods for Polymers.
TU Darmstadt, [Online-Edition: urn:nbn:de:tuda-tuprints-27728],
[Ph.D. Thesis]

Abstract

Computer simulations of condensed phases and biochemical systems have lead to profound new insight into molecular-scale phenomena occurring in these complex systems. Many processes that occur in liquids, soft materials, and biochemical systems however occur over length and time scales that are well beyond the current capabilities of atomic-level simulations. In the field of polymers, there are many simulation techniques and models that span a range from the atomistic scale to the continuum. In recent years, much research has been focused on linking models of different length scales, especially from detailed, fully atomistic to mesoscopic scales and back. A common way of addressing this issue is to develop coarse-grained (CG) models from full-atomistic simulations by merging groups of chemically connected atoms into superatoms. This PhD thesis describes new developments in the field of CG simulations of polymers. In addition to CG simulations, atomistic molecular dynamics calculations are performed as well to study properties of polymers.

Item Type: Ph.D. Thesis
Erschienen: 2011
Creators: Karimi-Varzaneh, Hossein Ali
Title: Multiscale Simulation Methods for Polymers
Language: English
Abstract:

Computer simulations of condensed phases and biochemical systems have lead to profound new insight into molecular-scale phenomena occurring in these complex systems. Many processes that occur in liquids, soft materials, and biochemical systems however occur over length and time scales that are well beyond the current capabilities of atomic-level simulations. In the field of polymers, there are many simulation techniques and models that span a range from the atomistic scale to the continuum. In recent years, much research has been focused on linking models of different length scales, especially from detailed, fully atomistic to mesoscopic scales and back. A common way of addressing this issue is to develop coarse-grained (CG) models from full-atomistic simulations by merging groups of chemically connected atoms into superatoms. This PhD thesis describes new developments in the field of CG simulations of polymers. In addition to CG simulations, atomistic molecular dynamics calculations are performed as well to study properties of polymers.

Divisions: 07 Department of Chemistry
Date Deposited: 27 Oct 2011 16:54
Official URL: urn:nbn:de:tuda-tuprints-27728
License: only the rights of use according to UrhG
Referees: Müller-Plathe, Prof. Dr. Florian and van der Vegt, Prof. Dr. Nico
Refereed / Verteidigung / mdl. Prüfung: 4 July 0007
Alternative keywords:
Alternative keywordsLanguage
computer simulation of polymers,soft materials, nonocomposites, biological systems, novel simulation techniques and software, especially for multiscale simulationEnglish
Alternative Abstract:
Alternative abstract Language
Computer-Simulationen von kondensierten Phasen und biochemischen Systemen haben zu einem besseren Verständnis molekularer Prozesse in diesen komplexen Materialien geführt. Leider verlaufen viele Prozesse in Flüssigkeiten, weicher Materie und biochemischen Systemen auf einer Längen- und Zeitskala, die sich nicht mehr atomar auflösen lässt. Gebräuchliche Simulationsmethoden für Polymere decken den weiten Bereich von atomaren Skalen bis zu Kontinuums-Techniken ab. In den letzen Jahren gab es viele Forschungs-Aktivitäten, solche unterschiedlichen Längenskalen miteinander zu verbinden. Besonderes Interesse fand der Übergang von einer atomaren zu einer mesoskopischen Skala und umgekehrt. Dies ist z.B. mit Hilfe sogenannter “coarse grained“ (CG) Methoden möglich, bei denen mehrere Atome zu einem “Superatom“ zusammengefasst werden. Schwerpunkt der vorliegenden PhD-Arbeit ist die Entwicklung neuer CG-Methoden für Polymere. Um bestimmte Eigenschaften dieser Systeme genau zu untersuchen, wurden auch Molekular-Dynamik- Simulationen in einer atomaren Skala durchgeführt.German
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