Molecular Modeling Study of Solvent Influence on Morphology of Succinic Acid Crystals
- 주제(키워드) Crystal morphology , Molecular modeling
- 발행기관 고려대학교 대학원
- 지도교수 강정원
- 발행년도 2016
- 학위수여년월 2016. 2
- 학위구분 석사
- 학과 대학원 화공생명공학과
- 원문페이지 64 p
- 실제URI http://www.dcollection.net/handler/korea/000000065499
- 본문언어 영어
- 제출원본 000045867295
초록/요약
Succinic acid is a four-carbon platform chemical that can be produced from renewable resources such as biomass instead of petroleum. In bio-based production of succinic acid, appropriate purification process is required to obtain high-purity and desired quality. A crystallization process can be an effective separation method to produce a high-quality of succinic acid product from biomass. Morphology of a crystal, called crystal habit, is an important factor to determine the quality and use of final product in crystallization process. Morphology of crystals obtained from solution crystallization process can be affected by type of solvents, impurities and process condition. For the validation of crystal growth habit, molecular modeling method can reduce time and budget for such study since it helps understanding of molecular level behavior of crystallization. In the present study, the morphology of succinic acid crystals was studied with various solvents including water, ethanol, 1-propanol, and 1-butanol. Molecular modeling was performed to study growth habit of succinic acid crystal using attachment energy method, molecular dynamics simulation and energy minimization method. The attachment energies and interaction energies between solvents-solutes were calculated using the Material Studio software with COMPASS II force-field, based on molecular mechanics theory. The influence of solvents on the variation of crystal morphology was investigated from the result of interaction energy. The morphology of succinic acid crystals predicted from molecular simulation was verified with experimental observation. The molecular modeling method can be applied to predict habit of crystals grown from solution process.
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CONTENTS
Abstract i
Contents iii
List of Figures v
List of Tables vi
1. Introduction
1.1. Backgrounds 1
1.2. Scope of research 3
2. Theoretical Study
2.1. Molecular modeling and simulation 4
2.1.1. Quantum mechanics (QM) 4
2.1.2 Molecular mechanics (MM) 5
2.1.3. Molecular dynamics (MD) 6
2.1.4. COMPASS force-field 6
2.2. Bravais-Friedel-Donnay-Harker (BFDH) method 8
2.3. Attachment energy (AE) method 9
2.4. The effect of solvents 12
2.4.1. Build-in approach 12
2.4.2. Surface docking approach 15
2.4.3. Application of surface docking approach 18
3. Computational Methodology and Experimental
3.1. Computational methodology 19
3.2. Experimental of recrystallization 29
4. Result and Discussion
4.1. Morphology of succinic acid crystals in a vacuum 31
4.2. The influence of solvents on morphology of succinic acid crystals 36
4.2.1. Molecular behaviors of solvents 36
4.2.2. The variation of morphology of succinic crystals by solvents 42
5. Conclusion 47
Nomenclature 48
References 50
