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2026 Vol.16, Issue 1 Preview Page
A multi-force-field stack design and validation framework for asphalt molecular dynamics: Part I. Theoretical background and general-purpose force-field comparison)

아스팔트 분자동역학 시뮬레이션을 위한 다중 역장 스택 설계 및 검증 프레임워크: Part I. 이론적 배경과 범용 역장 비교

Taeyoung Yun12*
윤 태영12*
1Research Fellow, Highway and Transportation Research Institute, Korea Institute of Civil Engineering and Building Technology (Ph.D.)
2Professor, University of Science and Technology (Ph.D.)
1한국건설기술연구원 도로연구실 연구위원(박사)
2과학기술연합대학원대학교 정교수(박사)
*Corresponding Author
30 June 2026. pp. 65-78
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Abstract

This paper is Part I of a two-part series that develops a force-field (FF) selection and validation framework for atomistic molecular dynamics (MD) simulations of asphalt binder systems that involve SARA hydrocarbons, polymeric modifiers, mineral aggregate surfaces, and aqueous ionic environments under oxidative aging. Because no single FF rigorously covers this heterogeneity, FF requirements are derived at the intersection of two axes: a usage-environment axis (binder multi-component nature, mineral diversity, water and ions, oxidative aging) and a theory-and-methodology axis (bonded and non-bonded energy terms, mixing rules, 1-4 scaling compatibility, and long-range electrostatic management). Part I establishes the theory-and-methodology axis by systematizing the decomposition of bonded and non-bonded MD energy, the partial-charge models and reusable FF artifacts (AM1-BCC, RESP, CHELPG, CM1A/CM5, NPA), the non-bonded summation methods (cutoff, Ewald/PPPM, slab correction, and QEq), and the mixing-rule and 1-4 scaling conditions that govern multi-FF stacking. On this basis, Part I provides a comparative evaluation of the major candidate force fields (GAFF/GAFF2 + AM1-BCC, OPLS-AA/OPLS4, COMPASS/COMPASS III, AMBER ff14SB, CHARMM CGenFF, INTERFACE FF, and ReaxFF) in terms of functional form, charge scheme, mixing-rule compatibility, and primary application. The companion Part II derives the asphalt-specific FF requirements, operationalizes the resulting 3+1 lane partitioning (organic binder, mineral interface, water and ions, and reactive oxidation) into a scenario-based operating matrix, and validates the Lane 1 baseline through parity-plot comparisons of GAFF2 against commercial COMPASS III.

Keywords
Asphalt molecular dynamics
Multi-force-field stack
Force-field comparison
Partial-charge model and FF artifact
Mixing-rule and 1-4 scaling compatibility
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Information
  • Publisher :KOREAN ASPHALT INSTITUTE
  • Publisher(Ko) :한국아스팔트학회
  • Journal Title :Journal of the Korean Asphalt Institute
  • Journal Title(Ko) :한국아스팔트학회지
  • Volume : 16
  • No :1
  • Pages :65-78
  • Received Date : 2026-06-05
  • Revised Date : 2026-06-19
  • Accepted Date : 2026-06-24
  • DOI :https://doi.org/10.22702/jkai.2026.16.1.6
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