Title

Molecular Modeling of Organic Electronic Materials

Alternative Title

유기 전자 소재의 분자 모델링

DGIST Authors

Choi Changwon ; Yun Hee Jang ; Yves Lansac

Advisor

장윤희

Co-Advisor(s)

Yves Lansac

Issued Date

2026

Awarded Date

2026-02-01

Type

Thesis

Description

PEDOT:PSS, 이온성 액체, 분자동역학, 신축성 전도성 고분자, 기계적 변형

Table Of Contents

List of Contents
Abstract i
List of contents ii
List of tables ⅳ
List of figures vi

Ⅰ. Introduction
1.1 PEDOT:PSS as a Stretchable Conductive Polymer 1
1.2 Enhancement via Ionic Liquid Doping 2
1.3 Need for Multiscale Simulation Approaches 3
1.4 Scope and Simulation Workflow Overview 4
Ⅱ. Simulation Models and Methodologies
2.1 Simulation Workflow and Protocol 5
2.2 Molecular Model Construction 5
2.2.1 System Composition 5
2.2.2 Force Field Reparameterization 9
2.3 Solution Phase Preparation 10
2.4 Solvent Evaporation and Annealing Protocols 11
2.5 Construction of the Annealed PEDOT:PSS Structure 11
2.6 Uniaxial Deformation Simulations 13
2.7 Global Simulation Settings 14
2.8 Data Analysis and Post-Processing 14
2.8.1 Signal Smoothing with the Savitzky-Golay Filter 14
2.8.2 Stress–Strain Curve Construction from Pressure Tensor Data 15
Ⅲ. Results and Discussions
3.1 Evolution of Residual Hydration during Distance-Gated Annealing 17
3.2 π-π Stacking and Structural Ordering 18
3.3 Mechanical Response 19
3.3.1 Limitations of the SG-Filtered Failure Criterion 19
3.3.2 Refined Stress-Strain Response Based on PEDOT Density Discontinuity 20
3.4 Comparison Between Simulated and Experimental Stress-Strain Behavior 22
3.5 Structural Reorganization Induced by Ionic Liquids: RDF-Based Analysis 23
Ⅳ. Conclusions
Ⅳ Conclusions 26
Ⅴ. Appendix
A Force Field (FF) 27
A.1 EMIM+ 28
A.2 MIM+· 30
A.3 TCB- 32
A.4 6EDOT2+ 33
A.5 PTS- and 16SS16- 35
A.6 Implementation of Force-Field Components in GROMACS 37
A.6.1 Role of Residue Topology Files 37
A.6.2 Implementation of Small Molecular Species 37
A.6.3 Implementation of Polymeric Species 38
A.6.4 Availability of Force-Field Input Files 40
B Supplemental Structural and Mechanical Data for Pristine and IL-Mixed Systems 41
C One-Shot Removal 42
C.1 Time–temperature profile of the MD process 42
C.2 Box Size and Density Evolution during Annealing 45
C.3 Mechanical Response under Uniaxial Deformation 46
C.4 Radial Distribution Function Analysis 47
D Linear Stepwise Removal 49
D.1 Structural Evolution during Linear Stepwise Removal 50
D.2 Mechanical Response under Uniaxial Deformation 51
E Strain Rate Sensitivity Analysis 54
E.1 Purpose and Simulation Conditions 54
E.2 Stress–Strain Response at Different Strain Rates 54
E.3 Comparison of Mechanical Parameters 55
E.4 Summary 55
Ⅵ. References
Ⅵ References 56
Ⅶ. Acknowledgement
Ⅶ Acknowledgement 66
Ⅷ. List of Publications
Ⅷ List of Publications 67

URI

https://scholar.dgist.ac.kr/handle/20.500.11750/59617
http://dgist.dcollection.net/common/orgView/200000947530

DOI

10.22677/THESIS.200000947530

Degree

Doctor

Department

Department of Energy Science and Engineering

Publisher

DGIST

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