Multi-blob coarse graining for ring 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...
متن کاملSystematic and Simulation-Free Coarse Graining of Multi-Component Polymeric Systems: Structure-based Coarse Graining of Binary Polymer Blends
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...
متن کاملCoarse graining
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 ...
متن کاملMultiresolution Modeling of Semidilute Polymer Solutions: Coarse-Graining Using Wavelet-Accelerated Monte Carlo
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...
متن کاملPredictive coarse-graining
Brute-force molecular dynamics simulations are limited by the exuberant number of degrees of freedom and the relatively small time-steps. As a result, only relatively small assemblies of molecules over small time spans are accessible with current and foreseeable computational capabilities. In order to overcome this limitation, coarse-grained models have been proposed which employ a much smaller...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Soft Matter
سال: 2014
ISSN: 1744-683X,1744-6848
DOI: 10.1039/c4sm01904k