Equilibrium and transport properties of constrained systems

Abstract

Systems under external confinement and constraints often show interesting properties. In this thesis, we study some systems under external confinement. We begin by finding out the probability distribution of end-to-end separation of a Worm Like Chain (WLC) polymer whose ends are positionally (and orientationally) constrained. We use Monte-Carlo simulations (MC) and a theoretical mapping of the WLC to a quantum particle moving on the surface of an unit sphere to find multimodality in Helmholtz ensemble as a generic signature of semi-flexibility. Secondly, we study Laser Induced Freezing using a Kosterlitz-Thouless type renormalization group calculation and a restricted MC simulation to obtain phase diagrams for Hard Disk, Soft Disk and DLVO potentials. They show very good agreement with phase diagrams simulated by other groups. Lastly, we study the strain response and failure mechanism of a two-dimensional solid confined within a hard wall channel using MC and molecular dynamics simulations. We find a reversible plastic failure through solid-smectic coexistence and observe layering transitions. Mean field calculations can capture some of these features. We study the heat transport in this system thorugh nonequilibrium molecular dynamics simulations and find strong signatures of the transitions. We propose a simple free volume calculation that reproduces some qualitative features of the strain response of heat current for small strains.