Atomistic Monte Carlo simulation of strictly monodisperse long polyethylene melts through a generalized chain bridging algorithm

This work is concerned with the atomistic simulation of the volumetric, conformational and structural properties of monodisperse polyethylene (PE) melts of molecular length ranging from C78 up to C1000. In the past, polydisperse models of these melts have been simulated in atomistic detail with the end-bridging Monte Carlo algorithm [Pant and Theodorou, Macromolecules 28, 7224 (1995); Mavrantzas et al., Macromolecules 32, 5072 (1999)]. In the present work, strictly monodisperse as well as polydisperse PE melts are simulated using the recently introduced double bridging and intramolecular double rebridging chain connectivity-altering Monte Carlo moves [Karayiannis et al., Phys. Rev. Lett. 88, 105503 (2002)]. These algorithms constitute generalizations of the EB move, since they entail the construction of two trimer bridges between two properly chosen pairs of dimers along the backbones of two different chains or along the same chain. In the simulations, a new molecular model is employed which is a hybrid o...

[1]  Vlasis G. Mavrantzas,et al.  Directed Bridging Methods for Fast Atomistic Monte Carlo Simulations of Bulk Polymers , 2001 .

[2]  J. Banavar,et al.  Computer Simulation of Liquids , 1988 .

[3]  Paolo Corradini,et al.  A computer model of molecular arrangement in a n‐paraffinic liquid , 1980 .

[4]  Travis D. Boone,et al.  End-bridging Monte Carlo: A fast algorithm for atomistic simulation of condensed phases of long polymer chains , 1999 .

[5]  U. Suter,et al.  Detailed molecular structure of a vinyl polymer glass , 1985 .

[6]  D. Theodorou,et al.  A novel Monte Carlo scheme for the rapid equilibration of atomistic model polymer systems of precisely defined molecular architecture. , 2002, Physical review letters.

[7]  Doros N. Theodorou,et al.  Variable Connectivity Method for the Atomistic Monte Carlo Simulation of Polydisperse Polymer Melts , 1995 .

[8]  Vlasis G. Mavrantzas,et al.  A new Monte Carlo simulation approach for the prediction of sorption equilibria of oligomers in polymer melts: Solubility of long alkanes in linear polyethylene , 2001 .

[9]  Daan Frenkel,et al.  Configurational bias Monte Carlo: a new sampling scheme for flexible chains , 1992 .

[10]  D. Theodorou,et al.  A concerted rotation algorithm for atomistic Monte Carlo simulation of polymer melts and glasses , 1993 .

[11]  D. Theodorou,et al.  Atomistic Monte Carlo simulation of cis-1,4 polyisoprene melts. II. Parallel tempering end-bridging Monte Carlo simulations , 2001 .

[12]  A. Terzis,et al.  Detailed atomistic Monte Carlo simulation of grafted polymer melts. I. Thermodynamic and conformational properties , 2002 .

[13]  G. L. Squires,et al.  Small-angle neutron scattering from star-branched polymers in the molten state , 1989 .

[14]  J. Ilja Siepmann,et al.  Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes , 1998 .

[15]  Vlasis G. Mavrantzas,et al.  Atomistic Molecular Dynamics Simulation of Stress Relaxation upon Cessation of Steady-State Uniaxial Elongational Flow , 2000 .

[16]  M. Deem,et al.  Analytical rebridging Monte Carlo: Application to cis/trans isomerization in proline-containing, cyclic peptides , 1999, physics/9904057.

[17]  Ramanan Krishnamoorti,et al.  Melt chain dimensions of poly(ethylene-1-butene) copolymers via small angle neutron scattering , 1997 .

[18]  Herman J. C. Berendsen,et al.  MOLECULAR-DYNAMICS SIMULATION OF A BILAYER-MEMBRANE , 1982 .

[19]  Vlasis G. Mavrantzas,et al.  Atomic structure of a high polymer melt , 2002 .

[20]  Vlasis G. Mavrantzas,et al.  Atomistic Monte Carlo simulation of steady‐state uniaxial elongational flow of long‐chain polyethylene melts: dependence of the melt degree of orientation on stress, molecular length and elongational strain rate , 2000 .

[21]  Jean-Paul Ryckaert,et al.  Molecular dynamics of liquid n-butane near its boiling point , 1975 .

[22]  Manuel Laso,et al.  A critical evaluation of novel algorithms for the off-lattice Monte Carlo simulation of condensed polymer phases , 1994 .

[23]  Juan J. de Pablo,et al.  Simulation of polyethylene above and below the melting point , 1992 .

[24]  Vlasis G. Mavrantzas,et al.  Large scale atomistic polymer simulations using Monte Carlo methods for parallel vector processors , 2002 .

[25]  S. Toxvaerd.  Equation of state of alkanes II , 1997 .

[26]  Vlasis G. Mavrantzas,et al.  Atomistic Monte Carlo Simulations of Polymer Melt Elasticity: Their Nonequilibrium Thermodynamics GENERIC Formulation in a Generalized Canonical Ensemble , 2002 .