Atomistic simulation of self-organization in semiconducting polymers and polypeptides with molecular dynamics and Monte Carlo methodologies
type: CreativeWork
description: In soft nanostructured materials based on chain molecules (typical examples include organic semiconducting polymers and polypeptides), chain self-organization at the nanoscale and mesoscale completely controls their macroscopic behavior and functionality. Although the equilibrium structure of many of these systems is rather well-known today thanks to advanced experimental techniques, their molecular modelling remains challenging, currently preventing the use of computer simulations as a tool for the rational design of new nanostructured materials with tailored or modulated properties. The objective of the current dissertation is to investigate self-organization in soft nanostructured materials by means of atomistic simulations based on Molecular Dynamics (MD) and Monte Carlo (MC) methods. The latter involves the design and implementation of new stochastic (i.e., non-dynamic) algorithms capable of overcoming the problem of long relaxation times governing chain dynamics and plaguing MD methods. Through the utilization of some very powerful ‘unhysical’ moves, MC can increase dramatically the rate of sampling new microstructures. State-of-the-art MC moves, originally proposed for simpler polymer structures, were thus redesigned for two important classes of soft nanostructured materials: (a) thiophene-based semiconducting oligomers and polymers and (b) polypeptides, which exhibit spectacular structures at the nanoscale and have tremendous technological applications. First, a powerful MC algorithm was developed for the simulation of bulk models of α-unsubstituted oligo- and poly-thiophenes using moves that account for the rigid ring structure of the thiophene moiety. We also introduced two new united-atom models for the simulation of these materials: a rigid model for MC simulations and a more flexible model for MD simulations. We were able to predict the high temperature phase behavior of an important α-unsubstituted oligo-thiophene (α-nΤ with n denoting the number of ri…
abstract: In soft nanostructured materials based on chain molecules (typical examples include organic semiconducting polymers and polypeptides), chain self-organization at the nanoscale and mesoscale completely controls their macroscopic behavior and functionality. Although the equilibrium structure of many of these systems is rather well-known today thanks to advanced experimental techniques, their molecular modelling remains challenging, currently preventing the use of computer simulations as a tool for the rational design of new nanostructured materials with tailored or modulated properties. The objective of the current dissertation is to investigate self-organization in soft nanostructured materials by means of atomistic simulations based on Molecular Dynamics (MD) and Monte Carlo (MC) methods. The latter involves the design and implementation of new stochastic (i.e., non-dynamic) algorithms capable of overcoming the problem of long relaxation times governing chain dynamics and plaguing MD methods. Through the utilization of some very powerful ‘unhysical’ moves, MC can increase dramatically the rate of sampling new microstructures. State-of-the-art MC moves, originally proposed for simpler polymer structures, were thus redesigned for two important classes of soft nanostructured materials: (a) thiophene-based semiconducting oligomers and polymers and (b) polypeptides, which exhibit spectacular structures at the nanoscale and have tremendous technological applications. First, a powerful MC algorithm was developed for the simulation of bulk models of α-unsubstituted oligo- and poly-thiophenes using moves that account for the rigid ring structure of the thiophene moiety. We also introduced two new united-atom models for the simulation of these materials: a rigid model for MC simulations and a more flexible model for MD simulations. We were able to predict the high temperature phase behavior of an important α-unsubstituted oligo-thiophene (α-nΤ with n denoting the number of ri…
author: Τσούρτου, Φλώρα
language: en
keywords: Molecular simulations, Molecular dynamics, Polypeptides, Semiconducting polymers, Thiophenes, Alanine, 620.11, Μοριακή δυναμική, Ημιαγώγιμα πολυμερή, Πολυπεπτίδια, Θειοφαίνια, Αλανίνη
date published: 2020-03-25T19:43:01Z
date modified: 2026-07-27T20:29:20Z
provider: University of Patras
publisher: Networked Digital Library of Theses and Dissertations
type: WebPage
source organization: University of Patras

PropertyValue
property ID: Handle
value: http://hdl.handle.net/10889/13362