Molecular dynamics study on homonuclear and heteronuclear chains of Lennard-Jones segments
Banaszak M.1, Radosz M.2
- 1Institute of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznan, Poland
- 2Department of Chemical and Petroleum Engineering, University of Wyoming, Laramie, WY 82071-3295, United States
Fluid Phase Equilibria, 193, pp.179-189, 2002
DOI:: 10.1016/S0378-3812(01)00730-0
Abstract:
We report molecular dynamics (MD) simulation data for three simulated fluids: a homopolymer with 16 tangent Lennard-Jones (LJ) segments at the reduced temperature of 1.25, an equimolar binary homopolymer fluid with eight tangent LJ segments at 15 state points, and three corresponding copolymers with equimolar segment fraction and varying segment distribution at 15 state points. We find that the compressibility factors and energies do not change as the segment distribution varies in the copolymer example. The simulation data are compared with thermodynamic perturbation theory (TPT1) calculations. The TPT1 compressibility factors compare favorably with the MD data at high reduced temperatures but differ significantly at lower temperatures. Copyright © 2002 Elsevier Science B.V.
full version of publicationshow all publications