This study proposes a methodology for predicting properties such as the density of polymer composites, including asphalt binders, and evaluates its feasibility by identifying the quantitative relationship between the structure and properties of individual polymers. To this end, this study investigates the variations in molecular dynamics (MD) results with molecular structural complexity and assesses the independence and correlation of variables that influence density. In this study, MD simulations were performed on hydrocarbon-based and individual asphalt binder molecules. The effects of various temperatures, molecular conditions, and structural features on the density were analyzed. MD-related variables influencing the calculated density were evaluated and compared with experimentally measured densities. The MD-calculated densities were used as target variables in a subsequent study, in which a machine learning model was applied to perform quantitative structure–property relationship analysis.The MD-calculated densities showed a strong correlation with experimental measurements, achieving a coefficient of determination of R2 > 0.95. Potential energy exhibited a tendency to cluster into 4–6 groups depending on the molecular structure. In addition, increasing molecular weight and decreasing temperature led to higher density and viscosity. Torsional energy and other individual energy components were identified as significant factors influencing both potential energy and density. This study provided foundational data for the property prediction of asphalt binders by quantitatively analyzing the relationship between the molecular structure and properties using MD simulations. Key features that could be used in the construction of polymer structure databases and AI-based material design were also proposed. In particular, the integration of MD-based simulation and machine learning was confirmed to be a practical alternative for predicting the properties of complex polymer composite systems.

ABSTRACT
1. 연구배경 및 목적
    1.1. 연구배경
    1.2. 연구 목적
2. 연구 방법
    2.1. 실험값과 분자동역학을 활용한 물성 산정
3. 결과 분석
    3.1. MD 계산 결과 분석
4. 요약 및 결론
REFERENCES

• 윤태영(한국건설기술연구원 연구위원) | Yun Taeyoung Corresponding author