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od 2020-09-20

Title: Molecular dynamics study on homonuclear and heteronuclear chains of Lennard-Jones segments

Source: Fluid Phase Equilibria

Year : 2002

Abstract:

We report molecular dynamics (MD) simulation data for three simulated fluids: a homopolymer with 16 tangent Lennard-Jones (U) segments at the reduced temperature of 1.25, an equimolar binary homopolymer fluid with eight tangent U 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.
(C) 2002 Elsevier Science B.V. All rights reserved.

DOI: 10.1016/S0378-3812(01)00730-0   (Pobrane:  2020-10-21)