Matches in SemOpenAlex for { <https://semopenalex.org/work/W2092165304> ?p ?o ?g. }
- W2092165304 endingPage "6395" @default.
- W2092165304 startingPage "6386" @default.
- W2092165304 abstract "Simulations of liquid water using a model with atomic charges, dipoles, and anisotropic polarizabilities (NEMO) have been carried out by employing spherical cutoff, Ewald summation (ES), and reaction field (RF) boundary conditions. From trajectories of several ns, information on both structural, dynamical, as well as dielectric properties of polarizable water have been obtained. The sensitivity of these properties towards the applied boundary conditions along with finite system size effects have been examined and discussed. These results have been compared with simulations using an unpolarizable water model (SPC/E) conducted under the exact same conditions. For the polarizable model, it was found that an ordinary spherical cutoff tends to overestimate the induced polarization, resulting in an overestimation of the interaction energy, a sharper liquid structure, and slower dynamics, as compared with the Ewald summation and reaction field methods. The reaction field method displayed a larger system size sensitivity, and a system of at least 512 water molecules is needed to reach the thermodynamic limit, whereas 216 is sufficient for the ES. The computational effort required to simulate a polarizable system using ES was found to increase by a factor of 9 in comparison with the unpolarizable water model with the same boundary conditions." @default.
- W2092165304 created "2016-06-24" @default.
- W2092165304 creator A5041196915 @default.
- W2092165304 creator A5048576171 @default.
- W2092165304 date "2000-04-08" @default.
- W2092165304 modified "2023-09-23" @default.
- W2092165304 title "Molecular dynamics simulations of polarizable water at different boundary conditions" @default.
- W2092165304 cites W1966789116 @default.
- W2092165304 cites W1967995205 @default.
- W2092165304 cites W1970109618 @default.
- W2092165304 cites W1970432884 @default.
- W2092165304 cites W1976499671 @default.
- W2092165304 cites W1978294764 @default.
- W2092165304 cites W1981321570 @default.
- W2092165304 cites W1981379867 @default.
- W2092165304 cites W1982899228 @default.
- W2092165304 cites W1985307198 @default.
- W2092165304 cites W1992882086 @default.
- W2092165304 cites W1993124139 @default.
- W2092165304 cites W1993299482 @default.
- W2092165304 cites W1994030670 @default.
- W2092165304 cites W1995255003 @default.
- W2092165304 cites W1996311713 @default.
- W2092165304 cites W2003348801 @default.
- W2092165304 cites W2006555831 @default.
- W2092165304 cites W2007454206 @default.
- W2092165304 cites W2011471079 @default.
- W2092165304 cites W2013063398 @default.
- W2092165304 cites W2015593533 @default.
- W2092165304 cites W2019838099 @default.
- W2092165304 cites W2021558772 @default.
- W2092165304 cites W2031523344 @default.
- W2092165304 cites W2032819117 @default.
- W2092165304 cites W2035266068 @default.
- W2092165304 cites W2046043895 @default.
- W2092165304 cites W2046439821 @default.
- W2092165304 cites W2049475242 @default.
- W2092165304 cites W2051123226 @default.
- W2092165304 cites W2051918277 @default.
- W2092165304 cites W2054160223 @default.
- W2092165304 cites W2055450905 @default.
- W2092165304 cites W2055712279 @default.
- W2092165304 cites W2057500869 @default.
- W2092165304 cites W2061178260 @default.
- W2092165304 cites W2066282312 @default.
- W2092165304 cites W2070662400 @default.
- W2092165304 cites W2072147512 @default.
- W2092165304 cites W2080131977 @default.
- W2092165304 cites W2080143780 @default.
- W2092165304 cites W2082196169 @default.
- W2092165304 cites W2083308932 @default.
- W2092165304 cites W2083474267 @default.
- W2092165304 cites W2083877845 @default.
- W2092165304 cites W2084005259 @default.
- W2092165304 cites W2088570899 @default.
- W2092165304 cites W2090164279 @default.
- W2092165304 cites W2091355161 @default.
- W2092165304 cites W2128599203 @default.
- W2092165304 cites W2152977647 @default.
- W2092165304 doi "https://doi.org/10.1063/1.481200" @default.
- W2092165304 hasPublicationYear "2000" @default.
- W2092165304 type Work @default.
- W2092165304 sameAs 2092165304 @default.
- W2092165304 citedByCount "45" @default.
- W2092165304 countsByYear W20921653042012 @default.
- W2092165304 countsByYear W20921653042013 @default.
- W2092165304 countsByYear W20921653042018 @default.
- W2092165304 countsByYear W20921653042019 @default.
- W2092165304 countsByYear W20921653042021 @default.
- W2092165304 countsByYear W20921653042023 @default.
- W2092165304 crossrefType "journal-article" @default.
- W2092165304 hasAuthorship W2092165304A5041196915 @default.
- W2092165304 hasAuthorship W2092165304A5048576171 @default.
- W2092165304 hasBestOaLocation W20921653041 @default.
- W2092165304 hasConcept C10803110 @default.
- W2092165304 hasConcept C112675119 @default.
- W2092165304 hasConcept C119049451 @default.
- W2092165304 hasConcept C121332964 @default.
- W2092165304 hasConcept C121864883 @default.
- W2092165304 hasConcept C133386390 @default.
- W2092165304 hasConcept C139287275 @default.
- W2092165304 hasConcept C143551052 @default.
- W2092165304 hasConcept C147597530 @default.
- W2092165304 hasConcept C147789679 @default.
- W2092165304 hasConcept C173523689 @default.
- W2092165304 hasConcept C182310444 @default.
- W2092165304 hasConcept C185592680 @default.
- W2092165304 hasConcept C205049153 @default.
- W2092165304 hasConcept C2778217198 @default.
- W2092165304 hasConcept C30475298 @default.
- W2092165304 hasConcept C32909587 @default.
- W2092165304 hasConcept C59593255 @default.
- W2092165304 hasConcept C62520636 @default.
- W2092165304 hasConcept C74650414 @default.
- W2092165304 hasConcept C85725439 @default.
- W2092165304 hasConceptScore W2092165304C10803110 @default.
- W2092165304 hasConceptScore W2092165304C112675119 @default.
- W2092165304 hasConceptScore W2092165304C119049451 @default.