  In this paper we present a classical Monte Carlo simulation of the
orthorhombic phase of crystalline polyethylene, using an explicit atom force
field with unconstrained bond lengths and angles and periodic boundary
conditions. We used a recently developed algorithm which apart from standard
Metropolis local moves employs also global moves consisting of displacements of
the center of mass of the whole chains in all three spatial directions as well
as rotations of the chains around an axis parallel to the crystallographic
c-direction. Our simulations are performed in the NpT ensemble, at zero
pressure, and extend over the whole range of temperatures in which the
orthorhombic phase is experimentally known to be stable (10 - 450 K). In order
to investigate the finite-size effects in this extremely anisotropic crystal,
we used different system sizes and different chain lengths, ranging from C_12
to C_96 chains, the total number of atoms in the super-cell being between 432
and 3456. We show here the results for structural parameters, such as the
orthorhombic cell parameters a,b,c, and the setting angle of the chains, as
well as internal parameters of the chains, such as the bond lengths and angles.
Among thermodynamic quantities, we present results for thermal expansion
coefficients, elastic constants and specific heat. We discuss the temperature
dependence of the measured quantities as well as the related finite-size
effects. In case of lattice parameters and thermal expansion coefficients, we
compare our results to those obtained from other theoretical approaches as well
as to some available experimental data. We also suggest some possible ways of
extending this study.
