Matches in SemOpenAlex for { <https://semopenalex.org/work/W2076754750> ?p ?o ?g. }
- W2076754750 endingPage "12781" @default.
- W2076754750 startingPage "12776" @default.
- W2076754750 abstract "The surface free energy, γμ, calculated from the chemical potential, μ, and the contribution of the internal energy to the surface energy, γU, are compared for a molecular model of a free-standing thin film of n-tetracontane. The coarse-grained chains are represented on a high-coordination lattice with a step length of 2.5 Å. Each occupied site on this lattice represents a two-carbon unit of n-tetracontane. The configurations of the coarse-grained chains are governed by two types of energies. Short-range intramolecular conformations are weighted using first- and second-order interactions in the classic rotational isomeric state model of Abe et al. for polyethylene (J. Am. Chem. Soc. 1966, 88, 631). Intermolecular, as well as long-range intramolecular, interactions are weighted with a discretized Lennard-Jones potential energy function, truncated after the third shell. The contribution of these two energies to γU of the amorphous free-standing thin film is 22 erg/cm2 at 400 K. The chemical potential of the chains in the thin film is evaluated using the chain increment method proposed by Kumar et al. (Phys. Rev. Lett. 1991, 66, 2935). The analysis of the chemical potential specifies γμ = 20 erg/cm2 at 400 K. The estimates of γU and γμ at this temperature, T, differ by about 10%. The small difference in these two values implies that the energetic contributions dominate the entropic contributions to γμ of this amorphous free-standing thin film. Both γU and γμ decrease, at nearly the same rate, when T of the simulation rises above 400 K. With a reduction in T below 390 K, crystallization of the thin film occurs. The value of γU increases as T falls below 390 K, reaching 32 erg/cm2 at 298 K. The usual implementation of the chain increment method for calculating μ becomes unreliable when crystals appear in the thin film." @default.
- W2076754750 created "2016-06-24" @default.
- W2076754750 creator A5024152476 @default.
- W2076754750 creator A5035030475 @default.
- W2076754750 date "2002-11-20" @default.
- W2076754750 modified "2023-09-25" @default.
- W2076754750 title "Energetic and Entropic Contributions to the Surface Energy of a Free-Standing Thin Film of <i>n</i>-Tetracontane" @default.
- W2076754750 cites W1965804193 @default.
- W2076754750 cites W1968042570 @default.
- W2076754750 cites W1973084775 @default.
- W2076754750 cites W1973111583 @default.
- W2076754750 cites W1974704755 @default.
- W2076754750 cites W1975081955 @default.
- W2076754750 cites W1975757535 @default.
- W2076754750 cites W1977428780 @default.
- W2076754750 cites W1980554835 @default.
- W2076754750 cites W1983621462 @default.
- W2076754750 cites W1986194106 @default.
- W2076754750 cites W1990400255 @default.
- W2076754750 cites W1991632116 @default.
- W2076754750 cites W1995205340 @default.
- W2076754750 cites W2003598193 @default.
- W2076754750 cites W2003670327 @default.
- W2076754750 cites W2005992135 @default.
- W2076754750 cites W2006755239 @default.
- W2076754750 cites W2011693167 @default.
- W2076754750 cites W2016798735 @default.
- W2076754750 cites W2017640340 @default.
- W2076754750 cites W2020615375 @default.
- W2076754750 cites W2022255987 @default.
- W2076754750 cites W2023438531 @default.
- W2076754750 cites W2029176773 @default.
- W2076754750 cites W2029223794 @default.
- W2076754750 cites W2029422848 @default.
- W2076754750 cites W2037296504 @default.
- W2076754750 cites W2039312703 @default.
- W2076754750 cites W2044277551 @default.
- W2076754750 cites W2046254860 @default.
- W2076754750 cites W2048185155 @default.
- W2076754750 cites W2048981720 @default.
- W2076754750 cites W2050027062 @default.
- W2076754750 cites W2054111487 @default.
- W2076754750 cites W2057836979 @default.
- W2076754750 cites W2057888865 @default.
- W2076754750 cites W2059078595 @default.
- W2076754750 cites W2061635014 @default.
- W2076754750 cites W2064809606 @default.
- W2076754750 cites W2068525123 @default.
- W2076754750 cites W2071297214 @default.
- W2076754750 cites W2071563947 @default.
- W2076754750 cites W2072988724 @default.
- W2076754750 cites W2076885013 @default.
- W2076754750 cites W2082514513 @default.
- W2076754750 cites W2083300166 @default.
- W2076754750 cites W2084258914 @default.
- W2076754750 cites W2085478308 @default.
- W2076754750 cites W2152565543 @default.
- W2076754750 cites W2161211596 @default.
- W2076754750 cites W2317563996 @default.
- W2076754750 cites W2328540233 @default.
- W2076754750 doi "https://doi.org/10.1021/jp021470d" @default.
- W2076754750 hasPublicationYear "2002" @default.
- W2076754750 type Work @default.
- W2076754750 sameAs 2076754750 @default.
- W2076754750 citedByCount "3" @default.
- W2076754750 crossrefType "journal-article" @default.
- W2076754750 hasAuthorship W2076754750A5024152476 @default.
- W2076754750 hasAuthorship W2076754750A5035030475 @default.
- W2076754750 hasConcept C115624301 @default.
- W2076754750 hasConcept C121332964 @default.
- W2076754750 hasConcept C131468747 @default.
- W2076754750 hasConcept C166950319 @default.
- W2076754750 hasConcept C171250308 @default.
- W2076754750 hasConcept C178790620 @default.
- W2076754750 hasConcept C185592680 @default.
- W2076754750 hasConcept C19067145 @default.
- W2076754750 hasConcept C192562407 @default.
- W2076754750 hasConcept C24890656 @default.
- W2076754750 hasConcept C2781204021 @default.
- W2076754750 hasConcept C32909587 @default.
- W2076754750 hasConcept C41999313 @default.
- W2076754750 hasConcept C56052488 @default.
- W2076754750 hasConcept C71240020 @default.
- W2076754750 hasConcept C75079739 @default.
- W2076754750 hasConcept C8010536 @default.
- W2076754750 hasConcept C97355855 @default.
- W2076754750 hasConceptScore W2076754750C115624301 @default.
- W2076754750 hasConceptScore W2076754750C121332964 @default.
- W2076754750 hasConceptScore W2076754750C131468747 @default.
- W2076754750 hasConceptScore W2076754750C166950319 @default.
- W2076754750 hasConceptScore W2076754750C171250308 @default.
- W2076754750 hasConceptScore W2076754750C178790620 @default.
- W2076754750 hasConceptScore W2076754750C185592680 @default.
- W2076754750 hasConceptScore W2076754750C19067145 @default.
- W2076754750 hasConceptScore W2076754750C192562407 @default.
- W2076754750 hasConceptScore W2076754750C24890656 @default.
- W2076754750 hasConceptScore W2076754750C2781204021 @default.
- W2076754750 hasConceptScore W2076754750C32909587 @default.