Matches in SemOpenAlex for { <https://semopenalex.org/work/W2902532910> ?p ?o ?g. }
- W2902532910 endingPage "9815" @default.
- W2902532910 startingPage "9798" @default.
- W2902532910 abstract "A mesoscopic simulation approach is developed for liquid–gas interfaces of weakly and strongly entangled polymer melts and implemented for linear polyethylene at 450 K. A combined particle and field-theoretic treatment is adopted based on aggressive coarse-graining, each polymer bead representing ∼50 carbon atoms, with effective bonded interactions extracted from atomistic simulations. Nonbonded interactions in the mesoscopic model are dictated by an equation of state (here the Sanchez–Lacombe) in conjunction with a variant of gradient theory—the discrete square gradient theory. The dynamics of free films is examined in the presence and in the absence of topological constraints (modeled by slip-springs) to unveil the impact of the latter on chain self-diffusion, to assess their contribution to the interfacial free energy, and to explore how this contribution can be removed by invoking a compensating potential. The molar mass dependence of surface tension—which arises from bonded contributions among beads in the mesoscopic chains—is extracted over a broad range of molar masses (103–106 g/mol), in excellent agreement with experiment. Two approaches for computing the surface tension are adopted, based on stress profiles and based on changes in free energy with interfacial area, leading to consistent results. The predicted density profiles, conformations, and orientational tendencies of the mesoscopic chains are retrieved from the simulations and shown to reproduce very well the corresponding results from atomistic simulations. An annealing scheme is developed with the purpose of accelerating transitions of metastable states into more stable biphasic states such as spherical and cylindrical droplets, free films, and spherical and cylindrical bubbles, which minimize the free energy of the periodic model system. Results for the phase diagram as a function of polymer volume fraction conform to the predictions of atomistic simulations of simpler systems." @default.
- W2902532910 created "2018-12-11" @default.
- W2902532910 creator A5024938252 @default.
- W2902532910 creator A5040609558 @default.
- W2902532910 creator A5049784827 @default.
- W2902532910 creator A5052714552 @default.
- W2902532910 date "2018-11-27" @default.
- W2902532910 modified "2023-10-18" @default.
- W2902532910 title "Mesoscopic Simulations of Free Surfaces of Molten Polyethylene: Brownian Dynamics/Kinetic Monte Carlo Coupled with Square Gradient Theory and Compared to Atomistic Calculations and Experiment" @default.
- W2902532910 cites W1444364131 @default.
- W2902532910 cites W1564535295 @default.
- W2902532910 cites W1621618866 @default.
- W2902532910 cites W1940422242 @default.
- W2902532910 cites W1964100655 @default.
- W2902532910 cites W1965459424 @default.
- W2902532910 cites W1966641888 @default.
- W2902532910 cites W1979949644 @default.
- W2902532910 cites W1980666723 @default.
- W2902532910 cites W1982061903 @default.
- W2902532910 cites W1982585124 @default.
- W2902532910 cites W1983664767 @default.
- W2902532910 cites W1984635680 @default.
- W2902532910 cites W1985746080 @default.
- W2902532910 cites W1992504906 @default.
- W2902532910 cites W1994468670 @default.
- W2902532910 cites W2001226508 @default.
- W2902532910 cites W2004291098 @default.
- W2902532910 cites W2005152846 @default.
- W2902532910 cites W2006108778 @default.
- W2902532910 cites W2006971821 @default.
- W2902532910 cites W2007900752 @default.
- W2902532910 cites W2016377466 @default.
- W2902532910 cites W2016503547 @default.
- W2902532910 cites W2019465613 @default.
- W2902532910 cites W2019720929 @default.
- W2902532910 cites W2019858447 @default.
- W2902532910 cites W2022355214 @default.
- W2902532910 cites W2026517505 @default.
- W2902532910 cites W2029667189 @default.
- W2902532910 cites W2029999031 @default.
- W2902532910 cites W2032712064 @default.
- W2902532910 cites W2034002438 @default.
- W2902532910 cites W2037313907 @default.
- W2902532910 cites W2046528357 @default.
- W2902532910 cites W2047422651 @default.
- W2902532910 cites W2048055501 @default.
- W2902532910 cites W2049310619 @default.
- W2902532910 cites W2051613968 @default.
- W2902532910 cites W2054324741 @default.
- W2902532910 cites W2058715464 @default.
- W2902532910 cites W2058906601 @default.
- W2902532910 cites W2059822142 @default.
- W2902532910 cites W2061425439 @default.
- W2902532910 cites W2066746795 @default.
- W2902532910 cites W2067221810 @default.
- W2902532910 cites W2067839394 @default.
- W2902532910 cites W2071413672 @default.
- W2902532910 cites W2074439496 @default.
- W2902532910 cites W2076576057 @default.
- W2902532910 cites W2076878270 @default.
- W2902532910 cites W2078402834 @default.
- W2902532910 cites W2080014259 @default.
- W2902532910 cites W2083949930 @default.
- W2902532910 cites W2086889725 @default.
- W2902532910 cites W2086903738 @default.
- W2902532910 cites W2089176522 @default.
- W2902532910 cites W2090266586 @default.
- W2902532910 cites W2101148344 @default.
- W2902532910 cites W2110723170 @default.
- W2902532910 cites W2127095150 @default.
- W2902532910 cites W2129288307 @default.
- W2902532910 cites W2136264035 @default.
- W2902532910 cites W2138464790 @default.
- W2902532910 cites W2138795172 @default.
- W2902532910 cites W2141283118 @default.
- W2902532910 cites W2147222980 @default.
- W2902532910 cites W2159094405 @default.
- W2902532910 cites W2161387209 @default.
- W2902532910 cites W2168358257 @default.
- W2902532910 cites W2169252400 @default.
- W2902532910 cites W2176199714 @default.
- W2902532910 cites W2218325114 @default.
- W2902532910 cites W2271333048 @default.
- W2902532910 cites W2294424147 @default.
- W2902532910 cites W2297111205 @default.
- W2902532910 cites W2314301894 @default.
- W2902532910 cites W2317085423 @default.
- W2902532910 cites W2320671211 @default.
- W2902532910 cites W2330293704 @default.
- W2902532910 cites W2332922940 @default.
- W2902532910 cites W24674022 @default.
- W2902532910 cites W2551732314 @default.
- W2902532910 cites W2564845710 @default.
- W2902532910 cites W2570315967 @default.
- W2902532910 cites W2602686844 @default.
- W2902532910 cites W2616074318 @default.
- W2902532910 cites W2766011362 @default.
- W2902532910 cites W2896358777 @default.