Matches in SemOpenAlex for { <https://semopenalex.org/work/W2998163232> ?p ?o ?g. }
- W2998163232 endingPage "109499" @default.
- W2998163232 startingPage "109499" @default.
- W2998163232 abstract "An explicit-atom wall-compression procedure has been optimized in order to generate glassy polymer films containing both surface-like and bulk-like chains for use in molecular dynamics (MD) simulations. All steps are carried out at the fully-atomistic level, which avoids the complexities of coarse-graining and back-mapping. One dimension of an isotropic bulk MD box is extended and walls are placed at both ends of the enlarged simulation box. The walls progressively advance towards the polymer at a slow rate until the resulting film regains a bulk-like density in its core. Following local relaxation at moderate and high temperatures, the walls are pushed back to the edges of the simulation box and the free-standing glassy film is allowed to relax. The 6FDA-6FpDA, 6FDA-6FmDA and 6FDA-DAM polyimides were chosen as test cases. The effects of the chain lengths, the rate of wall compression, the temperatures as well as the conditions of the simulations were assessed by monitoring the densities, conformations and configurations of the chains at each step. The optimized procedure leads to surface chains being aligned and flattened with respect to the interfaces, while the bulk chains in the centre of the models remain unaffected. Molecular models of glassy polymer films containing ~80,000 atoms with an isotropic core of volume ~(60 × 100 × 100) Å3 and two interfacial regions, each of volume ~(20 × 100 × 100) Å3, were created. As found before for simpler models, the interfacial width is of the order of the average radius of gyration of the chains." @default.
- W2998163232 created "2020-01-10" @default.
- W2998163232 creator A5015112107 @default.
- W2998163232 creator A5033922489 @default.
- W2998163232 date "2020-03-01" @default.
- W2998163232 modified "2023-10-06" @default.
- W2998163232 title "An optimized fully-atomistic procedure to generate glassy polymer films for molecular dynamics simulations" @default.
- W2998163232 cites W1557498397 @default.
- W2998163232 cites W1963587744 @default.
- W2998163232 cites W1964803504 @default.
- W2998163232 cites W1965804193 @default.
- W2998163232 cites W1972962285 @default.
- W2998163232 cites W1978054964 @default.
- W2998163232 cites W1983549319 @default.
- W2998163232 cites W1985450597 @default.
- W2998163232 cites W1990400255 @default.
- W2998163232 cites W1990590868 @default.
- W2998163232 cites W1995029852 @default.
- W2998163232 cites W1996822313 @default.
- W2998163232 cites W1998391872 @default.
- W2998163232 cites W1999865376 @default.
- W2998163232 cites W2000174878 @default.
- W2998163232 cites W2001676859 @default.
- W2998163232 cites W2011125851 @default.
- W2998163232 cites W2011348090 @default.
- W2998163232 cites W2011914481 @default.
- W2998163232 cites W2019814884 @default.
- W2998163232 cites W2026886446 @default.
- W2998163232 cites W2028700655 @default.
- W2998163232 cites W2029667189 @default.
- W2998163232 cites W2035266068 @default.
- W2998163232 cites W2043004572 @default.
- W2998163232 cites W2044027448 @default.
- W2998163232 cites W2046097259 @default.
- W2998163232 cites W2048797176 @default.
- W2998163232 cites W2055529183 @default.
- W2998163232 cites W2056144183 @default.
- W2998163232 cites W2061635014 @default.
- W2998163232 cites W2062971791 @default.
- W2998163232 cites W2064809606 @default.
- W2998163232 cites W2066979033 @default.
- W2998163232 cites W2067839394 @default.
- W2998163232 cites W2075253689 @default.
- W2998163232 cites W2075629882 @default.
- W2998163232 cites W2077192996 @default.
- W2998163232 cites W2078450257 @default.
- W2998163232 cites W2083107791 @default.
- W2998163232 cites W2085652636 @default.
- W2998163232 cites W2088798381 @default.
- W2998163232 cites W2090226539 @default.
- W2998163232 cites W2092185604 @default.
- W2998163232 cites W2094282196 @default.
- W2998163232 cites W2103926840 @default.
- W2998163232 cites W2112249209 @default.
- W2998163232 cites W2125892558 @default.
- W2998163232 cites W2127869958 @default.
- W2998163232 cites W2143017115 @default.
- W2998163232 cites W2161239029 @default.
- W2998163232 cites W2248180246 @default.
- W2998163232 cites W2300822733 @default.
- W2998163232 cites W2317563996 @default.
- W2998163232 cites W2326389637 @default.
- W2998163232 cites W2479619862 @default.
- W2998163232 cites W2575091931 @default.
- W2998163232 cites W2762783835 @default.
- W2998163232 cites W2765137759 @default.
- W2998163232 cites W2769323865 @default.
- W2998163232 cites W2773031392 @default.
- W2998163232 cites W2787637296 @default.
- W2998163232 cites W2891843453 @default.
- W2998163232 cites W2912807874 @default.
- W2998163232 cites W2958700153 @default.
- W2998163232 cites W2968443234 @default.
- W2998163232 cites W4240210254 @default.
- W2998163232 doi "https://doi.org/10.1016/j.commatsci.2019.109499" @default.
- W2998163232 hasPublicationYear "2020" @default.
- W2998163232 type Work @default.
- W2998163232 sameAs 2998163232 @default.
- W2998163232 citedByCount "7" @default.
- W2998163232 countsByYear W29981632322020 @default.
- W2998163232 countsByYear W29981632322021 @default.
- W2998163232 countsByYear W29981632322022 @default.
- W2998163232 countsByYear W29981632322023 @default.
- W2998163232 crossrefType "journal-article" @default.
- W2998163232 hasAuthorship W2998163232A5015112107 @default.
- W2998163232 hasAuthorship W2998163232A5033922489 @default.
- W2998163232 hasBestOaLocation W29981632321 @default.
- W2998163232 hasConcept C120665830 @default.
- W2998163232 hasConcept C121332964 @default.
- W2998163232 hasConcept C1276947 @default.
- W2998163232 hasConcept C147597530 @default.
- W2998163232 hasConcept C15744967 @default.
- W2998163232 hasConcept C159467904 @default.
- W2998163232 hasConcept C159985019 @default.
- W2998163232 hasConcept C168568712 @default.
- W2998163232 hasConcept C178635117 @default.
- W2998163232 hasConcept C180016635 @default.
- W2998163232 hasConcept C184050105 @default.