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아스팔트 바인더의 상변화 온도 평가를 위한 분자동역학의 활용 KCI 등재
Application of Molecular Dynamics for Evaluating Phase Transition Temperature of Asphalt Binders
pp.1-9
PURPOSES : In this study, we aimed to evaluate the transition temperature (Tt) of asphalt binders using molecular dynamics simulations, which can provide a more accurate assessment of the mechanical properties of a material at the molecular level and can be applied to material development and design. METHODS : Unlike conventional macro- or meso-level simulations, we utilized MD simulations to evaluate the Tg of asphalt binders based on material composition and aging degree as input variables. In this analysis, 11 temperatures ranging from 434 K to 233 K at 20 K intervals were utilized, and the bulk volume and density were calculated through MD simulations. RESULTS : The MD simulation successfully predicted the Tg of the asphalt binder, and the molecular-level properties and interactions determined in this study can be applied not only to material development but also to the determination of constitutive equations or contact models used in continuum mechanics or discrete element methods. The calculated Tg was slightly different depending on the aging of the asphalt binder; however, it was found to accurately reflect the transitional characteristics. CONCLUSIONS : This study demonstrated the potential of MD simulations as valuable tools for material development and design in the construction industry. The results indicate that the use of MD simulations can lead to more accurate and efficient material development and design by providing a more detailed understanding of material properties and interactions at the molecular level.
2. 아스팔트 혼합물의 조성
2.1. 아스팔트 바인더의 조성 및 분자구조
2.2. 노화 아스팔트 바인더의 조성 및 분자구조
3. 분자동역학 해석을 위한 기본 이론
3.1. 분자동역학과 포텐셜 에너지 함수
3.2. 분자동역학의 온도-압력 조절 앙상블
3.3. 주기 경계조건
4. 분자동역학을 활용한 상변화 온도 계산
4.1. 계산 조건
4.2. 계산 결과
5. 결론
5.1. 결론 및 요약
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