FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2014476508> ?p ?o ?g. }

• W2014476508 endingPage "104" @default.
• W2014476508 startingPage "100" @default.
• W2014476508 abstract "The effect of torsional potential on the predictions of simulation for vapor–liquid equilibria of n-alkanes is determined. Calculations are performed with histogram-reweighting Monte Carlo simulations in the grand canonical ensemble. Decreasing the magnitude of energy barriers to dihedral rotation or allowing free rotation is found to have no effect on the predicted vapor–liquid equilibria. Restriction of the dihedral angles to a Gaussian distribution around the minimum energy conformation causes an under-prediction of the liquid densities and critical temperatures by a maximum of 7% and 2%, respectively, with discrepancies increasing monotonically with the number of dihedral angles present in a molecule. No significant deviation in vapor pressure is observed for any compound, regardless of torsional potential used. An analysis of the conformational behavior reveals that restriction of the dihedral sampling has a measurable effect on excluded volume of the molecule, and this change of conformational behavior is responsible for the reduction in the predicted saturated liquid densities observed in this work. Similar calculations for force fields employing reduced dihedral potentials or freely jointed chains show little change in the predicted excluded volume compared to the reference force field." @default.
• W2014476508 created "2016-06-24" @default.
• W2014476508 creator A5003802798 @default.
• W2014476508 creator A5050075586 @default.
• W2014476508 date "2009-05-01" @default.
• W2014476508 modified "2023-09-26" @default.
• W2014476508 title "Effect of torsional potential on the predicted phase behavior of n-alkanes" @default.
• W2014476508 cites W1969135886 @default.
• W2014476508 cites W1980464260 @default.
• W2014476508 cites W2003329164 @default.
• W2014476508 cites W2010587930 @default.
• W2014476508 cites W2014112986 @default.
• W2014476508 cites W2016377466 @default.
• W2014476508 cites W2027384625 @default.
• W2014476508 cites W2027408247 @default.
• W2014476508 cites W2029723863 @default.
• W2014476508 cites W2031107710 @default.
• W2014476508 cites W2032127719 @default.
• W2014476508 cites W2038896218 @default.
• W2014476508 cites W2039876255 @default.
• W2014476508 cites W2041175065 @default.
• W2014476508 cites W2051039246 @default.
• W2014476508 cites W2051381895 @default.
• W2014476508 cites W2053875610 @default.
• W2014476508 cites W2056756774 @default.
• W2014476508 cites W2078402834 @default.
• W2014476508 cites W2080240101 @default.
• W2014476508 cites W2095363174 @default.
• W2014476508 cites W2101202318 @default.
• W2014476508 cites W2108710510 @default.
• W2014476508 cites W2122199548 @default.
• W2014476508 cites W2130748627 @default.
• W2014476508 cites W2147421370 @default.
• W2014476508 cites W3021687877 @default.
• W2014476508 cites W4244304233 @default.
• W2014476508 cites W4376849490 @default.
• W2014476508 doi "https://doi.org/10.1016/j.fluid.2009.02.008" @default.
• W2014476508 hasPublicationYear "2009" @default.
• W2014476508 type Work @default.
• W2014476508 sameAs 2014476508 @default.
• W2014476508 citedByCount "10" @default.
• W2014476508 countsByYear W20144765082013 @default.
• W2014476508 countsByYear W20144765082017 @default.
• W2014476508 countsByYear W20144765082019 @default.
• W2014476508 countsByYear W20144765082022 @default.
• W2014476508 countsByYear W20144765082023 @default.
• W2014476508 crossrefType "journal-article" @default.
• W2014476508 hasAuthorship W2014476508A5003802798 @default.
• W2014476508 hasAuthorship W2014476508A5050075586 @default.
• W2014476508 hasConcept C105795698 @default.
• W2014476508 hasConcept C10803110 @default.
• W2014476508 hasConcept C112887158 @default.
• W2014476508 hasConcept C121332964 @default.
• W2014476508 hasConcept C128747166 @default.
• W2014476508 hasConcept C147597530 @default.
• W2014476508 hasConcept C16309883 @default.
• W2014476508 hasConcept C163716315 @default.
• W2014476508 hasConcept C175634916 @default.
• W2014476508 hasConcept C178790620 @default.
• W2014476508 hasConcept C185592680 @default.
• W2014476508 hasConcept C18762648 @default.
• W2014476508 hasConcept C19499675 @default.
• W2014476508 hasConcept C2524010 @default.
• W2014476508 hasConcept C28556851 @default.
• W2014476508 hasConcept C32909587 @default.
• W2014476508 hasConcept C33923547 @default.
• W2014476508 hasConcept C41999313 @default.
• W2014476508 hasConcept C44280652 @default.
• W2014476508 hasConcept C521977710 @default.
• W2014476508 hasConcept C59593255 @default.
• W2014476508 hasConcept C62520636 @default.
• W2014476508 hasConcept C74050887 @default.
• W2014476508 hasConcept C74650414 @default.
• W2014476508 hasConcept C84551667 @default.
• W2014476508 hasConcept C89025888 @default.
• W2014476508 hasConcept C97355855 @default.
• W2014476508 hasConceptScore W2014476508C105795698 @default.
• W2014476508 hasConceptScore W2014476508C10803110 @default.
• W2014476508 hasConceptScore W2014476508C112887158 @default.
• W2014476508 hasConceptScore W2014476508C121332964 @default.
• W2014476508 hasConceptScore W2014476508C128747166 @default.
• W2014476508 hasConceptScore W2014476508C147597530 @default.
• W2014476508 hasConceptScore W2014476508C16309883 @default.
• W2014476508 hasConceptScore W2014476508C163716315 @default.
• W2014476508 hasConceptScore W2014476508C175634916 @default.
• W2014476508 hasConceptScore W2014476508C178790620 @default.
• W2014476508 hasConceptScore W2014476508C185592680 @default.
• W2014476508 hasConceptScore W2014476508C18762648 @default.
• W2014476508 hasConceptScore W2014476508C19499675 @default.
• W2014476508 hasConceptScore W2014476508C2524010 @default.
• W2014476508 hasConceptScore W2014476508C28556851 @default.
• W2014476508 hasConceptScore W2014476508C32909587 @default.
• W2014476508 hasConceptScore W2014476508C33923547 @default.
• W2014476508 hasConceptScore W2014476508C41999313 @default.
• W2014476508 hasConceptScore W2014476508C44280652 @default.
• W2014476508 hasConceptScore W2014476508C521977710 @default.
• W2014476508 hasConceptScore W2014476508C59593255 @default.
• W2014476508 hasConceptScore W2014476508C62520636 @default.

• next