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Title: Monte Carlo simulation of lattice polymers
Author: Swetnam, Adam D.
ISNI:       0000 0004 2724 4945
Awarding Body: University of Warwick
Current Institution: University of Warwick
Date of Award: 2011
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The phase behaviour of lattice polymers and peptides, under various conditions, is investigated using Monte Carlo simulation. Wang-Landau sampling is used so that, in principle, phase diagrams can be determined from a single simulation. It is demonstrated that the pseudophase diagram for polymer molecules, in several environments, can be plotted when sampling only from the internal degrees of freedom, by determining an appropriate density of states. Several improvements to the simulation methods used are detailed. A new prescription for setting the modification factor in the Wang-Landau algorithm is described, tested and found, for homopolymers, to result in near optimum convergence throughout the simulation. Different methods of selecting moves from the pull move set are detailed, and their relative efficiencies determined. Finally, it is shown that results for a polymer in a slit with one attractive surface can be determined by sampling only from the internal degrees of freedom of a lattice polymer. Adsorption of lattice polymers and peptides is investigated by determining pseudophase diagrams for individual molecules. The phase diagram for a homopolymer molecule, near a surface with a pattern of interaction, is determined, with a pseudophase identified where the polymer is commensurate with the pattern. For an example lattice peptide, the existence of the new pseudophase is found to depend on whether both hydrophobic and polar beads are attracted to the surface. The phase diagram for a ring polymer under applied force, with variable solvent quality, is determined for the first time. The effect, on the phase diagram, of topological knots in the ring polymer is investigated. In addition to eliminating pseudophases where the polymer is flattened into a single layer, it is found that non-trivial knots result in additional pseudophases for tensile force.
Supervisor: Not available Sponsor: Engineering and Physical Sciences Research Council (EPSRC)
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available
Keywords: QC Physics