Karimi-Varzaneh, Hossein Ali
Multiscale Simulation Methods for Polymers.
Technische Universität, Darmstadt
[Ph.D. Thesis], (2011)
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|Item Type:||Ph.D. Thesis|
|Title:||Multiscale Simulation Methods for Polymers|
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.
|Place of Publication:||Darmstadt|
|Classification DDC:||500 Naturwissenschaften und Mathematik > 500 Naturwissenschaften
500 Naturwissenschaften und Mathematik > 540 Chemie
600 Technik, Medizin, angewandte Wissenschaften > 660 Technische Chemie
|Date Deposited:||27 Oct 2011 16:54|
|Last Modified:||07 Dec 2012 12:01|
|Referees:||Müller-Plathe, Prof. Dr. Florian and van der Vegt, Prof. Dr. Nico|
|Refereed:||4 July 0007|