Studies of polymer conformation and dynamics in two dimensions using simulations based on the Dynamic Lattice Liquid (DLL) model

The Dynamic Lattice Liquid (DLL) model has been implemented as a simulation algorithm for two-dimensional (2-D) polymeric systems. The model can work with density factor rho=1 and became a basis for a parallel algorithm, which takes into account coincidences of elementary molecular motion attempts resulting in local cooperative structural transformations. Systematic studies of athermal polymer systems on the two- dimensional triangular lattice are presented for various concentrations of linear polymers with respect to an explicitly considered solvent. Both static and dynamic properties are characterized. The simulation results reflect molecular packing and other properties of monomolecular polymer layers, which can be relevant to these obtained in some thin film formation techniques. (C) 2002 American Institute of Physics

Interaction of a spherical particle with linear chains

Linear flexible polymers both at low and high concentrations surrounding a single hard sphere are simulated using the cooperative motion algorithm on the face-centered cubic lattice. The excluded-volume condition between different monomers is taken into account and the size ratio q=R/Rg of the sphere radius and the mean radius of gyration of the chains is considered as a parameter. Structure of the system in the vicinity of the sphere is analyzed in comparison with the structure of the bulk solution for a wide range of q. The limiting case of the infinite sphere radius R-->∞, i.e., the effect of the neutral wall on the chains, is also presented. The simulations indicate (1) a depletion layer in the neighborhood of the sphere, (2) an enhancement of the chain ends concentration at the particle surface, (3) an enhancement of the chain center-of-mass concentration at some distance from the surface for large q, (4) a penetration of the centers of mass into the sphere for small q, (5) an orientation ordering of the chains in the region of interest. (C) 2003 American Institute of Physics

Polymers, particles, and surfaces with hairy coatings: Synthesis, structure, dynamics, and resulting properties

In this chapter, we discuss problems related to the synthesis, structure and dynamic behavior of macromolecular systems, in which many linear chains are anchored to other macromolecules, to nanoparticles or, in a general sense, to surfaces forming "hairy" coatings at these objects. Computer simulated and real systems are considered. In the preparation of such systems, both by means of adsorption and by means of synthesis, strongly competitive situations on the molecular level take place, which result in various, not necessary desired effects, such as high polydispersity of surface layers or backbone extension in molecular brushes. It is demonstrated how the considered molecular structures can influence the system dynamics and consequently the mechanical properties. Examples of new super soft materials based on a specific class of macromolecular architectures are presented