2003/07/20 by Eduardo Sanz, E. SANZ, Carl McBride +3 · 16 citations
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Chain (unit) #Internal energy #Material Dynamics and Properties #Monomer #Monte Carlo method #Perturbation theory (quantum mechanics) #Phase (matter) #Phase Equilibria and Thermodynamics #Solid-state #Work (physics) #cond-mat.stat-mech
paper · pdf · doi:10.1080/0026897031000112424
published in Molecular Physics 101(14), 2241-2255 (Taylor & Francis) · PrEprint of the paper published in Molecular Physics volume 101, pp. 2241-2255 (2003)
openalex publication_date 2003/07/20 · arxiv created 2009/02/24 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
NpT ensemble Monte Carlo simulations were performed for fully flexible Lennard-Jones (LJ) chains in the solid phase. The bond length between monomers within the chains is fixed to L = σ and the molecule is free to adopt any configuration. The solid structure of fully flexible chains is obtained by randomly locating the bonds of the chain within a face-centred cubic close-packed arrangement of atoms. For fully flexible chains it is believed that the stable solid phase is disordered. Such a solid is considered in this work. Computer simulations were performed for chains with m = 3, 4 and 5 monomer units, and results were obtained for the equation of state and internal energy of the chains. An extension of Wertheim's first-order thermodynamic perturbation theory (TPTl) to the solid phase of LJ chains has been proposed recently [1]. The simulation results of this work provide a check on the performance of this theory. It is found that Wertheim's TPTl successfully predicts the equation of state and internal energies of fully flexible LJ chains in the solid phase. Linear rigid LJ chains have also been considered. Computer simulations were performed for linear rigid chains in an ordered solid structure. It is found that fully flexible and linear rigid chains present quite different equations of state and different thermodynamic properties in the solid phase.