Coarse-graining strategies in polymer solutions
نویسندگان
چکیده
منابع مشابه
Multi-blob coarse graining for ring polymer solutions.
We present a multi-scale molecular modeling of concentrated solutions of unknotted and non-concatenated ring polymers under good solvent conditions. The approach is based on a multi-blob representation of each ring polymer, which is capable of overcoming the shortcomings of single-blob approaches that lose their validity at concentrations exceeding the overlap density of the solution [A. Narros...
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Multiscale simulations For nearly all systems of interest to us, the most transferrable and fundamental description of matter is one that invokes quantum mechanics. At the highest level of accuracy, this amounts to solving Schrodinger’s equation for all of the subatomic particles in a system. Computationally, many approximations need to be made in order to use ab initio methods, and even these ...
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We present a hierarchical coarse-graining framework for modeling semidilute polymer solutions, based on the wavelet-accelerated Monte Carlo (WAMC) method. This framework forms a hierarchy of resolutions to model polymers at length scales that cannot be reached via atomistic or even standard coarse-grained simulations. Previously, it was applied to simulations examining the structure of individu...
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We proposed a systematic and simulation-free strategy for the structure-based coarse graining of multi-component polymeric systems using the polymer reference interaction site model theory, and as an example applied it to a simple model system of binary polymer blends. Our structure-based coarse graining ensures that the original and coarse-grained (CG) systems have the same intraand intermolec...
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ژورنال
عنوان ژورنال: Soft Matter
سال: 2012
ISSN: 1744-683X,1744-6848
DOI: 10.1039/c2sm07174f