Most processes occurring in a system are determined by the relative free energy between
two or more states because the free energy is a measure of the probability of finding the …

This synopsis illustrates the current possibilities and limitations of classical molecular
dynamics (MD) simulations with respect to fully‐atomistic models of high‐performance …

Novel composite algorithms for efficient off-lattice simulations of dense polymer phases are
implemented and evaluated in the case of polyethylene in the united and explicit atom …

Coarse-grained models for linear flexible polymers are constructed defining effective
segments by taking together n successive chemical monomers of a polymer chain, for n= 1 …

We have previously proposed a method for preparing dense amorphous polymer samples
which was designed to circumvent the need for long periods of relaxation to equilibrium [JI …

A variant of a simple sampling Monte Carlo technique is applied to study the configurational
statistics of models for short isolated polyethylenechains, taking into account variations of …

We present precise measurements of the configurational properties of n-alkane-like liquids
with 4, 5, 8, 20, 50, and 100 methylene groups. Quantities measured include the …

The configurations of a series of diethyl ether chain molecules with the general formula
C2H5–O–(CH2–CH2–O) m–C2H5, ie, homologs of poly (ethylene oxide), PEO, have been …

The configurations of oligomers of polyimide and polyetherketone polycyclic polymers in the
melt are predicted by a new hybrid pivot Monte Carlo PMC/molecular dynamics MD single …

Hyperbranched polymers obtained from sequential addition of AB2 monomers to a B3 core
are simulated to determine the intrinsic viscosities [η] of hyperbranched polymers with …