Quantum Physics Division
Faculty of PhysicsAdam Mickiewicz University
Publications

Molecular Dynamics Study on Homonuclear and Heteronuclear Chains of Lennard-Jones Segments

M. Banaszak1 , M. Radosz2

1 Institute of Physics, A. Mickiewicz University, ul. Umultowska 85, 61-614 Poznan, Poland
2 Department of Chemical and Petroleum Engineering, University of Wyoming Laramie, Wyoming 82071-3295

Fluid Phase Equilibria, 193, 179-189 (2002)

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 TPT 1 compressibility factors compare favorably with the MD data at high reduced temperatures but differ significantly at lower temperatures.

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