PURPOSES : As evaluation methods for road paving materials become increasingly complex, there is a need for a method that combines computational science and informatics for new material development. This study aimed to develop a rational methodology for applying molecular dynamics and AI-based material development techniques to the development of additives for asphalt mixtures. METHODS : This study reviewed relevant literature to analyze various molecular models, evaluation methods, and metrics for asphalt binders. It examined the molecular structures and conditions required for calculations using molecular dynamics and evaluated methods for assessing the interactions between additives and asphalt binders, as well as properties such as the density, viscosity, and glass transition temperature. Key evaluation indicators included the concept and application of interaction energy, work of adhesion, cohesive energy density, solubility parameters, radial distribution function, energy barriers, elastic modulus, viscosity, and stress-strain curves. RESULTS : The study identified key factors and conditions for effectively evaluating the physical properties of asphalt binders and additives. It proposed selective application methods and ranges for the layer structure, temperature conditions, and evaluation metrics, considering the actual conditions in which asphalt binders were used. Additional elements and conditions considered in the literature may be further explored, considering the computational demands. CONCLUSIONS : This study devised a methodology for evaluating the physical properties of asphalt binders considering temperature and aging. It reviewed and selected useful indicators for assessing the interaction between asphalt binders, additives, and modified asphalt binders and aggregates under various environmental conditions. By applying the proposed methods and linking the results with informatics, the interaction between asphalt binders and additives could be efficiently evaluated, serving as a reliable method for new material development.

1. 연구배경 및 목적
    1.1. 연구배경
    1.2. 연구목적 및 방법
2. 소재 개발과 평가를 위한 계산과학 활용
    2.1. 분자동역학 기본 개념과 활용
    2.2. 다중스케일(Multi-Scale) 해석
3. 도로포장 소재의 분자 구성 특성과 모형
    3.1. 아스팔트 바인더
    3.2. 아스팔트 첨가제 모형
    3.3. 골재 모형
    3.4. 골재-아스팔트 모형
    3.5. 소재 물성 평가 지표
4. 요약 및 결론
    4.1. 요약
    4.2. 결론
REFERENCES

• 윤태영(한국건설기술연구원 연구위원) | Yun Tae Young (Research Fellow, Department of Highway & Trasnporation Research, Korea Institute of Civil Engineering and Building Technology, 283, Goyangdae-Ro, Ilsanseo-Gu, Goyang-Si, Gyeonggi-Do 10223, Korea) Corresponding author