Multiscale Modeling of Liquids with Molecular Specificity
نویسندگان
چکیده
منابع مشابه
Multiscale modeling of liquids with molecular specificity.
The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which addresses this problem by keeping the full molecular nature of the system where it is of interest and coarse graining it elsewhere. This is made possible by coupling molecular dynamics with a me...
متن کاملMultiscale modelling of liquids with molecular specificity
The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the full molecular nature of the system where it is of interest and coarse-graining it elsewhere. This is made possible by coupling molecular dynamics with a meso...
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A first-principle multiscale modeling approach is presented, which is derived from the solution of the Ornstein-Zernike equation for the coarse-grained representation of polymer liquids. The approach is analytical, and for this reason is transferable. It is here applied to determine the structure of several polymeric systems, which have different parameter values, such as molecular length, mono...
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A recently developed multiscale coarse-graining (MS-CG) approach for obtaining coarse-grained force fields from fully atomistic molecular dynamics simulation is applied to the challenging case of the EMIM+NO3- ionic liquid. The force-matching in the MS-CG methodology is accomplished with an explicit separation of bonded and nonbonded forces. While the nonbonded forces are adopted from this forc...
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Nanoscale Chemical Factories We have recently developed supported membranes that act as nanoscale filters, allowing small molecules to pass through, but blocking large molecules [1,2]. The membranes are built from “molecular square” subunits, each having identically sized 2 nanometer openings. The filters may have applications in chemical separations and in selective sensing of heavy metals, vo...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2006
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.97.134501