Simulation of nanostructure formation in rigid chain polyelectrolyte solutions [Elektronische Ressource] / Olga A. Gus'kova

Simulation of Nanostructure Formation in Rigid-Chain Polyelectrolyte Solutions Dissertation Zur Erlangung des Doktorgrades Dr. Rer. Nat. der Fakultät für Naturwissenschaften der Universität Ulm vorgelegt von Olga A. Gus’kova aus Tver, Rußland Ulm, 2008 1 Amtierender Dekan: Prof. Dr. K.-D. Spindler 1. Gutachter: Prof. Dr. A.R.Khokhlov 2. Prof. Dr. P. Reineker Tag der Promotion: 29 Oktober 2008 Universität Ulm, Fakultät für Naturwissenschaften, 2008 2 CONTENTS INTRODUCTION 5 9 Chapter I. Objects and methods I.1 Ion-containing polymer systems 9 I.2 Self-organization processes of ion-containing polymers 11 I.3 Polyelectrolytes in solution: theoretical predictions 13 I.4 Computer simulation of charged polymer systems 19 I.4.1 Single polymer chain models 19 I.4.2 Interaction potentials 22 I.4.3 Molecular dynamics method 28 Chapter II. Complexes based on rigid-chain polyelectrolytes and oppo- 31 sitely charged polyions II.1 Introduction 31 II.2 Model and computational method 34 II.3 Results and discussion 38 II.3.1 Structural and energetic criteria 38 II.3.2 State diagrams 43 II.4 Conclusions 45 Chapter III. Molecular bottle brushes in a solution of semiflexible 46 polyelectrolytes and block copolymers with oppositely charged blocks III.1 Introduction 46 III.2 Model of system and simulation procedure 52 III.