Análise numérica e estatística de propriedades físicas e estruturais de cadeias lineares poliméricas

Abstract

In this thesis, we present a simple but powerful and robust linear polymer chain generator based on the Self Avoiding Walk (SAW) process. The chains are generated using a discrete growth process, in different two-dimensional and three-dimensional networks and in a finite time, without contour limits and without exploring the entire space of configurations. the distance from end to end, the radius of gyration, the fractal dimension, the moments of inertia, the sphericity and the energy, the physical and structural properties of the simulated homopolymeric chains were studied, analyzed and compared with the biological reality. Despite the simplicity of this procedure, Universal exponents were obtained, which describe the dimension of the chains as a function of the size R and which are in good agreement with values reported in the literature. Furthermore, studying the behaviors of the fractal dimension, inertia and sphericity, we discovered the preferential form that chains adopt, this added to the analysis of different energy models such as interaction energy and bending energy, which we proposed , noticing that, initially, the chains roll up on themselves, forming clusters, which soon after reaching a certain size, stretch and run away from these clusters to again form another cluster(s), which results in a reduction of the total energy of the chain.