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Molecular‐dynamic simulation of conformations of acrylic monomers
Author(s) -
Solovyov M.Ye.,
Ilyin A.A.,
Haritonov V.H.,
Solovyov M.M.,
Korolev G.V.,
Mogilevich M.M.
Publication year - 2001
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/1521-3900(200103)166:1<223::aid-masy223>3.0.co;2-a
Subject(s) - molecular dynamics , monomer , intermolecular force , homologous series , materials science , molecule , melting temperature , melting point , acrylic acid , chemical physics , polymer chemistry , thermodynamics , chemistry , computational chemistry , crystallography , polymer , organic chemistry , physics , composite material
The computer simulation of local dynamics of associates of homologous series of acrylic esters has been developed. It is shown that dynamic behaviour of molecules in associate intrinsically changes in different temperature regions. Solid‐like behaviour is observed at low temperature, liquid‐like at intermediate temperatures and gas‐like behaviour at high temperature. Good correlation is obtained between the energy of intermolecular interactions of associates and melting points of corresponding chemical substances.