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Molecular Modeling of Organic Electronic Materials
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.advisor | 장윤희 | - |
| dc.contributor.author | Choi Changwon | - |
| dc.date.accessioned | 2026-01-23T10:54:08Z | - |
| dc.date.available | 2026-01-23T10:54:08Z | - |
| dc.date.issued | 2026 | - |
| dc.identifier.uri | https://scholar.dgist.ac.kr/handle/20.500.11750/59617 | - |
| dc.identifier.uri | http://dgist.dcollection.net/common/orgView/200000947530 | - |
| dc.description | PEDOT:PSS, 이온성 액체, 분자동역학, 신축성 전도성 고분자, 기계적 변형 | - |
| dc.description.tableofcontents | 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 |
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| dc.format.extent | 69 | - |
| dc.language | eng | - |
| dc.publisher | DGIST | - |
| dc.title | Molecular Modeling of Organic Electronic Materials | - |
| dc.title.alternative | 유기 전자 소재의 분자 모델링 | - |
| dc.type | Thesis | - |
| dc.identifier.doi | 10.22677/THESIS.200000947530 | - |
| dc.description.degree | Doctor | - |
| dc.contributor.department | Department of Energy Science and Engineering | - |
| dc.contributor.coadvisor | Yves Lansac | - |
| dc.date.awarded | 2026-02-01 | - |
| dc.publisher.location | Daegu | - |
| dc.description.database | dCollection | - |
| dc.citation | XT.ED 최82 202602 | - |
| dc.date.accepted | 2026-01-19 | - |
| dc.contributor.alternativeDepartment | 에너지공학과 | - |
| dc.subject.keyword | PEDOT:PSS, 이온성 액체, 분자동역학, 신축성 전도성 고분자, 기계적 변형 | - |
| dc.contributor.affiliatedAuthor | Choi Changwon | - |
| dc.contributor.affiliatedAuthor | Yun Hee Jang | - |
| dc.contributor.affiliatedAuthor | Yves Lansac | - |
| dc.contributor.alternativeName | 최창원 | - |
| dc.contributor.alternativeName | Yun Hee Jang | - |
| dc.contributor.alternativeName | Yves Lansac | - |
| dc.rights.embargoReleaseDate | 2031-02-28 | - |
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