TY - JOUR
T1 - A molecular dynamics study of intermolecular structure, thermodynamics and miscibility in hydrocarbon polymers
AU - Maranas, Janna K.
AU - Mondello, Maurizio
AU - Grest, Gary S.
AU - Kumar, Sanat
AU - Debenedetti, Pablo G.
AU - Graessley, William W.
PY - 1998
Y1 - 1998
N2 - Thermodynamic and structural properties of polymers are investigated using the molecular dynamics technique to simulate chain-like hydrocarbon molecules. Miscibilities of hydrocarbon blends can be in some instances be predicted from the cohesive energy densities of the constituent pure components. This approach holds great promise; however a number of obstacles must first be overcome. It is not currently known in which instances the mixture miscibility/pure component property relation is valid. In addition, although differences in polymeric cohesive energy densities can be estimated experimentally, measurements of individual polymeric cohesive energy densities are not possible and individual values must be estimated from internal pressure data. These simulations address both of these obstacles. The cohesive energy density, internal pressure, and for the first time their ratio are assessed for chain like hydrocarbons. Intermolecular pair distribution functions are determined, and a correlation between them and those instances where miscibility may be predicted from pure component properties is identified. Correlations between chain architecture, cohesive energy density and intermolecular pair distribution functions are also investigated.
AB - Thermodynamic and structural properties of polymers are investigated using the molecular dynamics technique to simulate chain-like hydrocarbon molecules. Miscibilities of hydrocarbon blends can be in some instances be predicted from the cohesive energy densities of the constituent pure components. This approach holds great promise; however a number of obstacles must first be overcome. It is not currently known in which instances the mixture miscibility/pure component property relation is valid. In addition, although differences in polymeric cohesive energy densities can be estimated experimentally, measurements of individual polymeric cohesive energy densities are not possible and individual values must be estimated from internal pressure data. These simulations address both of these obstacles. The cohesive energy density, internal pressure, and for the first time their ratio are assessed for chain like hydrocarbons. Intermolecular pair distribution functions are determined, and a correlation between them and those instances where miscibility may be predicted from pure component properties is identified. Correlations between chain architecture, cohesive energy density and intermolecular pair distribution functions are also investigated.
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U2 - 10.1016/s0098-1354(98)00034-9
DO - 10.1016/s0098-1354(98)00034-9
M3 - Article
AN - SCOPUS:0031817618
SN - 0098-1354
VL - 22
SP - S19-S26
JO - Computers and Chemical Engineering
JF - Computers and Chemical Engineering
IS - SUPPL.1
ER -