Matches in SemOpenAlex for { <https://semopenalex.org/work/W2003663968> ?p ?o ?g. }
- W2003663968 endingPage "10767" @default.
- W2003663968 startingPage "10763" @default.
- W2003663968 abstract "We present a modeling technique that combines a statistical-mechanical coarse-graining scheme with a nonequilibrium molecular simulation algorithm to provide an efficient simulation of steady-state permeation across a microporous material. The coarse-graining scheme is based on the mapping of an atomistic model to a lattice using multidimensional free-energy and transition-state calculations. The nonequilibrium simulation algorithm is a stochastic, lattice version of the recently developed atomistic dual-control-volume grand canonical molecular dynamics. We demonstrate the approach on a model of methane permeating through a bulk portion of siliceous zeolite ZK4 at 300 K under imposed fugacity differences. We predict the coarse-grained (cage-level) density profiles and observe the development of nonlinearities as the magnitude of the fugacity difference is increased. From the net flux of methane we also predict a mean permeability coefficient under the various conditions. The simulation results are obtained over time scales on the order of microseconds and length scales on the order of dozens of nanometers." @default.
- W2003663968 created "2016-06-24" @default.
- W2003663968 creator A5017293470 @default.
- W2003663968 creator A5090523916 @default.
- W2003663968 date "2004-05-18" @default.
- W2003663968 modified "2023-10-18" @default.
- W2003663968 title "Coarse-grained nonequilibrium approach to the molecular modeling of permeation through microporous membranes" @default.
- W2003663968 cites W1968012572 @default.
- W2003663968 cites W1968077153 @default.
- W2003663968 cites W1973836043 @default.
- W2003663968 cites W1975626387 @default.
- W2003663968 cites W1982597647 @default.
- W2003663968 cites W1989170387 @default.
- W2003663968 cites W1994365703 @default.
- W2003663968 cites W1994591014 @default.
- W2003663968 cites W1996821584 @default.
- W2003663968 cites W2017075638 @default.
- W2003663968 cites W2021929941 @default.
- W2003663968 cites W2024116015 @default.
- W2003663968 cites W2024521556 @default.
- W2003663968 cites W2029074990 @default.
- W2003663968 cites W2033300375 @default.
- W2003663968 cites W2039207535 @default.
- W2003663968 cites W2043536287 @default.
- W2003663968 cites W2046778474 @default.
- W2003663968 cites W2050346427 @default.
- W2003663968 cites W2052704332 @default.
- W2003663968 cites W2056112778 @default.
- W2003663968 cites W2057901371 @default.
- W2003663968 cites W2068655313 @default.
- W2003663968 cites W2074326830 @default.
- W2003663968 cites W2074581636 @default.
- W2003663968 cites W2080402433 @default.
- W2003663968 cites W2081942256 @default.
- W2003663968 cites W2087878958 @default.
- W2003663968 cites W2090471836 @default.
- W2003663968 cites W2127240524 @default.
- W2003663968 cites W2132944905 @default.
- W2003663968 cites W2142690230 @default.
- W2003663968 cites W2901519208 @default.
- W2003663968 doi "https://doi.org/10.1063/1.1738634" @default.
- W2003663968 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15268102" @default.
- W2003663968 hasPublicationYear "2004" @default.
- W2003663968 type Work @default.
- W2003663968 sameAs 2003663968 @default.
- W2003663968 citedByCount "19" @default.
- W2003663968 countsByYear W20036639682012 @default.
- W2003663968 countsByYear W20036639682013 @default.
- W2003663968 countsByYear W20036639682014 @default.
- W2003663968 countsByYear W20036639682017 @default.
- W2003663968 countsByYear W20036639682018 @default.
- W2003663968 countsByYear W20036639682019 @default.
- W2003663968 countsByYear W20036639682022 @default.
- W2003663968 crossrefType "journal-article" @default.
- W2003663968 hasAuthorship W2003663968A5017293470 @default.
- W2003663968 hasAuthorship W2003663968A5090523916 @default.
- W2003663968 hasConcept C111919701 @default.
- W2003663968 hasConcept C121332964 @default.
- W2003663968 hasConcept C121864883 @default.
- W2003663968 hasConcept C141123601 @default.
- W2003663968 hasConcept C147597530 @default.
- W2003663968 hasConcept C159467904 @default.
- W2003663968 hasConcept C159985019 @default.
- W2003663968 hasConcept C177774035 @default.
- W2003663968 hasConcept C185592680 @default.
- W2003663968 hasConcept C192562407 @default.
- W2003663968 hasConcept C41008148 @default.
- W2003663968 hasConcept C41625074 @default.
- W2003663968 hasConcept C50670333 @default.
- W2003663968 hasConcept C55493867 @default.
- W2003663968 hasConcept C59593255 @default.
- W2003663968 hasConcept C74859849 @default.
- W2003663968 hasConcept C85084404 @default.
- W2003663968 hasConcept C86381522 @default.
- W2003663968 hasConcept C97355855 @default.
- W2003663968 hasConceptScore W2003663968C111919701 @default.
- W2003663968 hasConceptScore W2003663968C121332964 @default.
- W2003663968 hasConceptScore W2003663968C121864883 @default.
- W2003663968 hasConceptScore W2003663968C141123601 @default.
- W2003663968 hasConceptScore W2003663968C147597530 @default.
- W2003663968 hasConceptScore W2003663968C159467904 @default.
- W2003663968 hasConceptScore W2003663968C159985019 @default.
- W2003663968 hasConceptScore W2003663968C177774035 @default.
- W2003663968 hasConceptScore W2003663968C185592680 @default.
- W2003663968 hasConceptScore W2003663968C192562407 @default.
- W2003663968 hasConceptScore W2003663968C41008148 @default.
- W2003663968 hasConceptScore W2003663968C41625074 @default.
- W2003663968 hasConceptScore W2003663968C50670333 @default.
- W2003663968 hasConceptScore W2003663968C55493867 @default.
- W2003663968 hasConceptScore W2003663968C59593255 @default.
- W2003663968 hasConceptScore W2003663968C74859849 @default.
- W2003663968 hasConceptScore W2003663968C85084404 @default.
- W2003663968 hasConceptScore W2003663968C86381522 @default.
- W2003663968 hasConceptScore W2003663968C97355855 @default.
- W2003663968 hasIssue "22" @default.
- W2003663968 hasLocation W20036639681 @default.
- W2003663968 hasLocation W20036639682 @default.
- W2003663968 hasOpenAccess W2003663968 @default.