Результаты исследований: Научные публикации в периодических изданиях › статья
Parameterization of electrostatic interactions for molecular dynamics simulations of heterocyclic polymers. / Nazarychev, V.M.; Larin, S.V.; Yakimansky, A.V.; Lukasheva, N.V.; Gurtovenko, A.A.; Gofman, I.V.; Yudin, V.E.; Svetlichnyi, V.M.; Kenny, J.M.; Lyulin, S.V.
в: Journal of Polymer Science, Part B: Polymer Physics, Том 53, № 13, 2015, стр. 912-923.Результаты исследований: Научные публикации в периодических изданиях › статья
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TY - JOUR
T1 - Parameterization of electrostatic interactions for molecular dynamics simulations of heterocyclic polymers
AU - Nazarychev, V.M.
AU - Larin, S.V.
AU - Yakimansky, A.V.
AU - Lukasheva, N.V.
AU - Gurtovenko, A.A.
AU - Gofman, I.V.
AU - Yudin, V.E.
AU - Svetlichnyi, V.M.
AU - Kenny, J.M.
AU - Lyulin, S.V.
PY - 2015
Y1 - 2015
N2 - The paper focuses on the problem of electrostatic interactions in molecular dynamics simulations of thermal properties of heterocyclic polymers. The study focuses on three thermoplastic polyimides synthesized on the basis of 1,3-bis-(3′,4-dicarboxyphenoxy)benzene (dianhydride R) and three diamines: 4,4′-bis-(4″-aminophenoxy) diphenylsulfone (diamine BAPS), 4,4′-bis-(4″-aminophenoxy) biphenyl (diamine BAPB), and 4,4′-bis-(4''-aminophenoxy) diphenyloxide (diamine BAPO). In the molecular dynamics simulations these polyimides were described by the Gromos53a5 force field. To parameterize the electrostatic interactions four methods of calculating the partial atomic charges were chosen: B3LYP/6–31G*(Mulliken), AM1(Mulliken), HF/6–31G*(Mulliken), and HF/6–31G*(ChelpG). As our parameterization is targeted to reproduce thermal properties of the thermoplastic polyimides, the choice of proper partial charges was finalized on a basis of the closest match between computational and experimental data for the thermal expansio
AB - The paper focuses on the problem of electrostatic interactions in molecular dynamics simulations of thermal properties of heterocyclic polymers. The study focuses on three thermoplastic polyimides synthesized on the basis of 1,3-bis-(3′,4-dicarboxyphenoxy)benzene (dianhydride R) and three diamines: 4,4′-bis-(4″-aminophenoxy) diphenylsulfone (diamine BAPS), 4,4′-bis-(4″-aminophenoxy) biphenyl (diamine BAPB), and 4,4′-bis-(4''-aminophenoxy) diphenyloxide (diamine BAPO). In the molecular dynamics simulations these polyimides were described by the Gromos53a5 force field. To parameterize the electrostatic interactions four methods of calculating the partial atomic charges were chosen: B3LYP/6–31G*(Mulliken), AM1(Mulliken), HF/6–31G*(Mulliken), and HF/6–31G*(ChelpG). As our parameterization is targeted to reproduce thermal properties of the thermoplastic polyimides, the choice of proper partial charges was finalized on a basis of the closest match between computational and experimental data for the thermal expansio
U2 - 10.1002/polb.23715
DO - 10.1002/polb.23715
M3 - Article
VL - 53
SP - 912
EP - 923
JO - Journal of Polymer Science, Polymer Letters Edition
JF - Journal of Polymer Science, Polymer Letters Edition
SN - 0887-6266
IS - 13
ER -
ID: 3934473