Matches in SemOpenAlex for { <https://semopenalex.org/work/W2028846528> ?p ?o ?g. }
- W2028846528 abstract "Two iterative procedures have been proposed recently to calculate the chemical potentials corresponding to prescribed concentrations from grand canonical Monte Carlo (GCMC) simulations. Both are based on repeated GCMC simulations with updated excess chemical potentials until the desired concentrations are established. In this paper, we propose combining our robust and fast converging iteration algorithm [Malasics, Gillespie, and Boda, J. Chem. Phys. 128, 124102 (2008)] with the suggestion of Lamperski [Mol. Simul. 33, 1193 (2007)] to average the chemical potentials in the iterations (instead of just using the chemical potentials obtained in the last iteration). We apply the unified method for various electrolyte solutions and show that our algorithm is more efficient if we use the averaging procedure. We discuss the convergence problems arising from violation of charge neutrality when inserting/deleting individual ions instead of neutral groups of ions (salts). We suggest a correction term to the iteration procedure that makes the algorithm efficient to determine the chemical potentials of individual ions too." @default.
- W2028846528 created "2016-06-24" @default.
- W2028846528 creator A5019750721 @default.
- W2028846528 creator A5039769123 @default.
- W2028846528 date "2010-06-23" @default.
- W2028846528 modified "2023-10-17" @default.
- W2028846528 title "An efficient iterative grand canonical Monte Carlo algorithm to determine individual ionic chemical potentials in electrolytes" @default.
- W2028846528 cites W1940066894 @default.
- W2028846528 cites W1965125112 @default.
- W2028846528 cites W1971556338 @default.
- W2028846528 cites W1990090727 @default.
- W2028846528 cites W1991242688 @default.
- W2028846528 cites W1994764834 @default.
- W2028846528 cites W1997988139 @default.
- W2028846528 cites W2006755239 @default.
- W2028846528 cites W2011365180 @default.
- W2028846528 cites W2011534897 @default.
- W2028846528 cites W2016130400 @default.
- W2028846528 cites W2033169061 @default.
- W2028846528 cites W2033899241 @default.
- W2028846528 cites W2037991801 @default.
- W2028846528 cites W2039983338 @default.
- W2028846528 cites W2040665890 @default.
- W2028846528 cites W2045740527 @default.
- W2028846528 cites W2045761955 @default.
- W2028846528 cites W2060162281 @default.
- W2028846528 cites W2063115321 @default.
- W2028846528 cites W2091144286 @default.
- W2028846528 cites W2094137112 @default.
- W2028846528 cites W2098886677 @default.
- W2028846528 cites W2126968092 @default.
- W2028846528 cites W2133041173 @default.
- W2028846528 cites W2158272796 @default.
- W2028846528 cites W2161105247 @default.
- W2028846528 cites W2171237581 @default.
- W2028846528 doi "https://doi.org/10.1063/1.3443558" @default.
- W2028846528 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20590177" @default.
- W2028846528 hasPublicationYear "2010" @default.
- W2028846528 type Work @default.
- W2028846528 sameAs 2028846528 @default.
- W2028846528 citedByCount "47" @default.
- W2028846528 countsByYear W20288465282012 @default.
- W2028846528 countsByYear W20288465282013 @default.
- W2028846528 countsByYear W20288465282014 @default.
- W2028846528 countsByYear W20288465282015 @default.
- W2028846528 countsByYear W20288465282016 @default.
- W2028846528 countsByYear W20288465282017 @default.
- W2028846528 countsByYear W20288465282018 @default.
- W2028846528 countsByYear W20288465282019 @default.
- W2028846528 countsByYear W20288465282021 @default.
- W2028846528 countsByYear W20288465282022 @default.
- W2028846528 countsByYear W20288465282023 @default.
- W2028846528 crossrefType "journal-article" @default.
- W2028846528 hasAuthorship W2028846528A5019750721 @default.
- W2028846528 hasAuthorship W2028846528A5039769123 @default.
- W2028846528 hasConcept C105795698 @default.
- W2028846528 hasConcept C11413529 @default.
- W2028846528 hasConcept C121332964 @default.
- W2028846528 hasConcept C121864883 @default.
- W2028846528 hasConcept C145148216 @default.
- W2028846528 hasConcept C147789679 @default.
- W2028846528 hasConcept C159694833 @default.
- W2028846528 hasConcept C162324750 @default.
- W2028846528 hasConcept C17525397 @default.
- W2028846528 hasConcept C185592680 @default.
- W2028846528 hasConcept C19499675 @default.
- W2028846528 hasConcept C2182769 @default.
- W2028846528 hasConcept C2777303404 @default.
- W2028846528 hasConcept C28826006 @default.
- W2028846528 hasConcept C33923547 @default.
- W2028846528 hasConcept C41008148 @default.
- W2028846528 hasConcept C50522688 @default.
- W2028846528 hasConcept C62520636 @default.
- W2028846528 hasConcept C68801617 @default.
- W2028846528 hasConcept C97355855 @default.
- W2028846528 hasConceptScore W2028846528C105795698 @default.
- W2028846528 hasConceptScore W2028846528C11413529 @default.
- W2028846528 hasConceptScore W2028846528C121332964 @default.
- W2028846528 hasConceptScore W2028846528C121864883 @default.
- W2028846528 hasConceptScore W2028846528C145148216 @default.
- W2028846528 hasConceptScore W2028846528C147789679 @default.
- W2028846528 hasConceptScore W2028846528C159694833 @default.
- W2028846528 hasConceptScore W2028846528C162324750 @default.
- W2028846528 hasConceptScore W2028846528C17525397 @default.
- W2028846528 hasConceptScore W2028846528C185592680 @default.
- W2028846528 hasConceptScore W2028846528C19499675 @default.
- W2028846528 hasConceptScore W2028846528C2182769 @default.
- W2028846528 hasConceptScore W2028846528C2777303404 @default.
- W2028846528 hasConceptScore W2028846528C28826006 @default.
- W2028846528 hasConceptScore W2028846528C33923547 @default.
- W2028846528 hasConceptScore W2028846528C41008148 @default.
- W2028846528 hasConceptScore W2028846528C50522688 @default.
- W2028846528 hasConceptScore W2028846528C62520636 @default.
- W2028846528 hasConceptScore W2028846528C68801617 @default.
- W2028846528 hasConceptScore W2028846528C97355855 @default.
- W2028846528 hasIssue "24" @default.
- W2028846528 hasLocation W20288465281 @default.
- W2028846528 hasLocation W20288465282 @default.
- W2028846528 hasOpenAccess W2028846528 @default.
- W2028846528 hasPrimaryLocation W20288465281 @default.