FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1978791569> ?p ?o ?g. }

• W1978791569 endingPage "9162" @default.
• W1978791569 startingPage "9145" @default.
• W1978791569 abstract "We have tested the ability of the OPLS–AA models (optimized potentials for liquid simulations) of alkanes and perfluoroalkanes recently developed by Jorgensen and co-workers to represent the unusual mixing behavior of alkane+perfluoroalkane systems. We find that these all-atom Lennard-Jones (6-12)+Coulomb representations, together with the usual Lorentz–Berthelot combining rules, fail to reproduce the weaker-than-anticipated interactions between these two classes of molecules. Systematic disagreements with experiment are found in the case of second pressure virial coefficients, gas solubilities, and liquid–liquid mixing properties. These discrepancies are not specific to the choice of OPLS–AA potentials, but are rather linked to the failure of the geometric mean combining rule for relating unlike atom interactions. In all cases examined, a reduction in the strength of cross H+F interactions by ∼25% relative to the geometric mean is required in order to achieve reasonable agreement with experiment. Several less commonly used combining rules were also examined. Although some of these rules are able to provide a reasonable description of the interactions among perfluoroalkane and alkane species, they fail to provide a consistent treatment when atoms other than C, H, and F are considered, as is necessary for modeling the interaction of the former molecules with rare-gas atoms." @default.
• W1978791569 created "2016-06-24" @default.
• W1978791569 creator A5000410825 @default.
• W1978791569 creator A5024120710 @default.
• W1978791569 creator A5049003918 @default.
• W1978791569 date "2003-10-17" @default.
• W1978791569 modified "2023-10-18" @default.
• W1978791569 title "Modeling alkane+perfluoroalkane interactions using all-atom potentials: Failure of the usual combining rules" @default.
• W1978791569 cites W1612222201 @default.
• W1978791569 cites W1963972790 @default.
• W1978791569 cites W1969135886 @default.
• W1978791569 cites W1974128000 @default.
• W1978791569 cites W1974928089 @default.
• W1978791569 cites W1975507694 @default.
• W1978791569 cites W1975512606 @default.
• W1978791569 cites W1975750596 @default.
• W1978791569 cites W1980129209 @default.
• W1978791569 cites W1980705414 @default.
• W1978791569 cites W1981608564 @default.
• W1978791569 cites W1982228957 @default.
• W1978791569 cites W1984570344 @default.
• W1978791569 cites W1985272737 @default.
• W1978791569 cites W1985476079 @default.
• W1978791569 cites W1986409845 @default.
• W1978791569 cites W1990126256 @default.
• W1978791569 cites W1990958013 @default.
• W1978791569 cites W1991843488 @default.
• W1978791569 cites W1997541893 @default.
• W1978791569 cites W1997852517 @default.
• W1978791569 cites W2004704610 @default.
• W1978791569 cites W2005314389 @default.
• W1978791569 cites W2005883131 @default.
• W1978791569 cites W2008740207 @default.
• W1978791569 cites W2009914489 @default.
• W1978791569 cites W2012702623 @default.
• W1978791569 cites W2013449545 @default.
• W1978791569 cites W2018777619 @default.
• W1978791569 cites W2023329499 @default.
• W1978791569 cites W2024981839 @default.
• W1978791569 cites W2026404635 @default.
• W1978791569 cites W2026563620 @default.
• W1978791569 cites W2027408247 @default.
• W1978791569 cites W2027860277 @default.
• W1978791569 cites W2027941231 @default.
• W1978791569 cites W2030188583 @default.
• W1978791569 cites W2030697575 @default.
• W1978791569 cites W2036304169 @default.
• W1978791569 cites W2038896218 @default.
• W1978791569 cites W2040682323 @default.
• W1978791569 cites W2045979429 @default.
• W1978791569 cites W2047587312 @default.
• W1978791569 cites W2049685850 @default.
• W1978791569 cites W2051381895 @default.
• W1978791569 cites W2053086566 @default.
• W1978791569 cites W2057715237 @default.
• W1978791569 cites W2059806950 @default.
• W1978791569 cites W2060657605 @default.
• W1978791569 cites W2061229568 @default.
• W1978791569 cites W2065756075 @default.
• W1978791569 cites W2066685745 @default.
• W1978791569 cites W2068136573 @default.
• W1978791569 cites W2068312852 @default.
• W1978791569 cites W2079220566 @default.
• W1978791569 cites W2079538892 @default.
• W1978791569 cites W2086852158 @default.
• W1978791569 cites W2087294469 @default.
• W1978791569 cites W2091654157 @default.
• W1978791569 cites W2092589520 @default.
• W1978791569 cites W2093135107 @default.
• W1978791569 cites W2093819784 @default.
• W1978791569 cites W2103378489 @default.
• W1978791569 cites W2103848798 @default.
• W1978791569 cites W2113226662 @default.
• W1978791569 cites W2122199548 @default.
• W1978791569 cites W2128014528 @default.
• W1978791569 cites W2146361663 @default.
• W1978791569 cites W2147421370 @default.
• W1978791569 cites W2148931454 @default.
• W1978791569 cites W2156494811 @default.
• W1978791569 cites W2157275347 @default.
• W1978791569 cites W2159592091 @default.
• W1978791569 cites W2170891052 @default.
• W1978791569 cites W2315385465 @default.
• W1978791569 cites W2330509517 @default.
• W1978791569 cites W2486323804 @default.
• W1978791569 cites W4244696040 @default.
• W1978791569 cites W4252510739 @default.
• W1978791569 doi "https://doi.org/10.1063/1.1610435" @default.
• W1978791569 hasPublicationYear "2003" @default.
• W1978791569 type Work @default.
• W1978791569 sameAs 1978791569 @default.
• W1978791569 citedByCount "122" @default.
• W1978791569 countsByYear W19787915692012 @default.
• W1978791569 countsByYear W19787915692013 @default.
• W1978791569 countsByYear W19787915692014 @default.
• W1978791569 countsByYear W19787915692015 @default.
• W1978791569 countsByYear W19787915692016 @default.
• W1978791569 countsByYear W19787915692017 @default.

• next