Matches in SemOpenAlex for { <https://semopenalex.org/work/W2116793984> ?p ?o ?g. }
Showing items 1 to 95 of
95
with 100 items per page.
- W2116793984 endingPage "237" @default.
- W2116793984 startingPage "229" @default.
- W2116793984 abstract "A uniform source-and-sink scheme was developed by Cao and Li [J. Chem. Phys. 133 (2010), 024106] to calculate the thermal conductivity of solid argon. Now, we aim to apply this scheme to the calculation of the self-diffusion coefficient. We divide the particles into equal halves, and label them with A or B. By exchanging the labels of individual atoms from the right and left half systems, we can produce an internal matter flux, and hence the internal matter source and sink can be realized. The density profile is piecewise quadratic throughout the system and the self-diffusion coefficient can be easily extracted from the mean densities of the right and left half systems rather than by fitting the density profile. In particular, this is a nonequilibrium molecular dynamics method but established on an equilibrium system. The scheme is applied to calculate the self-diffusion coefficient by taking a Lennard–Jones fluid as a case, examining its homogeneity, convergence, label exchange interval, and dependence on density, temperature, and system size. The uniform source-and-sink scheme is demonstrated to be able to give accurate results with fast convergence. Copyright © 2012 John Wiley & Sons, Ltd." @default.
- W2116793984 created "2016-06-24" @default.
- W2116793984 creator A5015056571 @default.
- W2116793984 creator A5084237965 @default.
- W2116793984 date "2012-05-30" @default.
- W2116793984 modified "2023-09-26" @default.
- W2116793984 title "Application of the uniform source-and-sink scheme to molecular dynamics calculation of the self-diffusion coefficient of fluids" @default.
- W2116793984 cites W1964131172 @default.
- W2116793984 cites W1980478787 @default.
- W2116793984 cites W1990032432 @default.
- W2116793984 cites W1993395017 @default.
- W2116793984 cites W1998745612 @default.
- W2116793984 cites W2006915375 @default.
- W2116793984 cites W2013287977 @default.
- W2116793984 cites W2013459324 @default.
- W2116793984 cites W2015781573 @default.
- W2116793984 cites W2022955688 @default.
- W2116793984 cites W2027031671 @default.
- W2116793984 cites W2028014764 @default.
- W2116793984 cites W2057089150 @default.
- W2116793984 cites W2059692135 @default.
- W2116793984 cites W2067912863 @default.
- W2116793984 cites W2068558476 @default.
- W2116793984 cites W2080294831 @default.
- W2116793984 cites W2081585228 @default.
- W2116793984 cites W2086804535 @default.
- W2116793984 cites W2086976340 @default.
- W2116793984 cites W2144198099 @default.
- W2116793984 cites W2151693956 @default.
- W2116793984 cites W2469192263 @default.
- W2116793984 doi "https://doi.org/10.1002/nme.4332" @default.
- W2116793984 hasPublicationYear "2012" @default.
- W2116793984 type Work @default.
- W2116793984 sameAs 2116793984 @default.
- W2116793984 citedByCount "4" @default.
- W2116793984 countsByYear W21167939842014 @default.
- W2116793984 countsByYear W21167939842015 @default.
- W2116793984 countsByYear W21167939842019 @default.
- W2116793984 countsByYear W21167939842020 @default.
- W2116793984 crossrefType "journal-article" @default.
- W2116793984 hasAuthorship W2116793984A5015056571 @default.
- W2116793984 hasAuthorship W2116793984A5084237965 @default.
- W2116793984 hasConcept C105795698 @default.
- W2116793984 hasConcept C121332964 @default.
- W2116793984 hasConcept C121864883 @default.
- W2116793984 hasConcept C134306372 @default.
- W2116793984 hasConcept C142259097 @default.
- W2116793984 hasConcept C164660894 @default.
- W2116793984 hasConcept C192239200 @default.
- W2116793984 hasConcept C2775906791 @default.
- W2116793984 hasConcept C33923547 @default.
- W2116793984 hasConcept C38652104 @default.
- W2116793984 hasConcept C41008148 @default.
- W2116793984 hasConcept C59593255 @default.
- W2116793984 hasConcept C62520636 @default.
- W2116793984 hasConcept C74859849 @default.
- W2116793984 hasConcept C97346530 @default.
- W2116793984 hasConcept C97355855 @default.
- W2116793984 hasConceptScore W2116793984C105795698 @default.
- W2116793984 hasConceptScore W2116793984C121332964 @default.
- W2116793984 hasConceptScore W2116793984C121864883 @default.
- W2116793984 hasConceptScore W2116793984C134306372 @default.
- W2116793984 hasConceptScore W2116793984C142259097 @default.
- W2116793984 hasConceptScore W2116793984C164660894 @default.
- W2116793984 hasConceptScore W2116793984C192239200 @default.
- W2116793984 hasConceptScore W2116793984C2775906791 @default.
- W2116793984 hasConceptScore W2116793984C33923547 @default.
- W2116793984 hasConceptScore W2116793984C38652104 @default.
- W2116793984 hasConceptScore W2116793984C41008148 @default.
- W2116793984 hasConceptScore W2116793984C59593255 @default.
- W2116793984 hasConceptScore W2116793984C62520636 @default.
- W2116793984 hasConceptScore W2116793984C74859849 @default.
- W2116793984 hasConceptScore W2116793984C97346530 @default.
- W2116793984 hasConceptScore W2116793984C97355855 @default.
- W2116793984 hasIssue "3" @default.
- W2116793984 hasLocation W21167939841 @default.
- W2116793984 hasOpenAccess W2116793984 @default.
- W2116793984 hasPrimaryLocation W21167939841 @default.
- W2116793984 hasRelatedWork W1967138547 @default.
- W2116793984 hasRelatedWork W1987477346 @default.
- W2116793984 hasRelatedWork W2086804535 @default.
- W2116793984 hasRelatedWork W2564672760 @default.
- W2116793984 hasRelatedWork W2951079783 @default.
- W2116793984 hasRelatedWork W3025435809 @default.
- W2116793984 hasRelatedWork W3033919265 @default.
- W2116793984 hasRelatedWork W3098040309 @default.
- W2116793984 hasRelatedWork W4376613185 @default.
- W2116793984 hasRelatedWork W2087940381 @default.
- W2116793984 hasVolume "92" @default.
- W2116793984 isParatext "false" @default.
- W2116793984 isRetracted "false" @default.
- W2116793984 magId "2116793984" @default.
- W2116793984 workType "article" @default.