We develop the hybrid Monte Carlo method for simulations of single off-lattice polymer chains. We discuss implementation and choice of simulation parameters in some detail. The performance of the algorithm is tested on models for homopolymers with shortor long-range self-repulsion, using chains with 16 ≤ N ≤ 512 monomers. Without excessive fine tuning, we find that the computational cost grows ...

We developed and employed the incremental gauge cell method to calculate the chemical potential (and thus free energies) of long, flexible homopolymer chains of Lennard-Jones beads with harmonic bonds. The free energy of these chains was calculated with respect to three external conditions: in the zero-density bulk limit, confined in a spherical pore with hard walls, and confined in a spherical...

Polymers are substances whose molecules have high molar masses and are composed of a large number of repeating units. They occur naturally, and are also produced in large quantities. The materials commonly called plastics are all synthetic polymers. Polymers consist of a large number of units called monomers, which are joined sequentially to form a long chain. Perhaps the simplest polymer is po...

Properties of simple models of confined linear polymer chains were studied by means of the Monte Carlo method. Model chains were built of united atoms (statistical segments) and embedded to a simple cubic lattice. Then polymers were put into a slit formed by two parallel impenetrable surfaces. Chain lengths were varied up to 800 segments and the density of the polymer melt was changed up to 0.5...

We use Monte Carlo simulations to study polymer melts consisting of fully flexible and moderately stiff chains in the bond fluctuation model at a volume fraction 0.5. In order to reduce the local density fluctuations, we test a pre-packing process for the preparation of the initial configurations of the polymer melts, before the excluded volume interaction is switched on completely. This proces...