Molecular　simulation　techniques　have　been　widely　applied　in　the　microscopic　mechanism　research　of　asphalt,　but　the　molecular　structure　theory　and　force　field　suitable　for　asphalt　have　not　yet　been　established.　The　deviations　of　structural　parameters　(such　as　bond　lengths　and　bond　angles)　and　charge　parameters　of　asphalt　component　molecules　from　quantum　mechanics　calculation　results　were　compared　by　applying　molecular　force　fields　to　verify　the　adaptability　and　accuracy　of　molecular　simulation　force　fields　to　the　asphalt　molecular　system.　The　results　show　that　the　deviations　in　molecular　structural　parameters　from　quantum　calculation　results　are　mainly　attributed　to　the　descriptions　of　electronegativity　and　conjugate　effects　of　heteroatomic　groups,　and　the　overall　discrepancies　are　small.　Three　force　fields　have　a　certain　adaptability　to　the　study　of　the　asphalt　molecular　system.　Among　them,　the　parameters　of　bond　lengths　and　charges　are　closer　to　the　quantum　mechanics　calculation　results.　Regarding　the　distribution　of　the　three　molecular　structural　parameters　of　bond　lengths　and　bond　angles,　the　UFF　force　field　has　a　slightly　better　overall　performance,　followed　by　the　COMPASS　II　force　field.　As　for　the　distribution　of　charge　parameters,　the　COMPASS　II　force　field　has　slightly　higher　accuracy,　followed　by　the　UFF　force　field,　and　the　Dreiding　force　field　is　slightly　lower.　Overall,　the　COMPASS　II　force　field　and　UFF　force　field　have　higher　adaptability　and　accuracy　for　the　study　of　the　asphalt　molecular　system.　©　2024　Editorial　Office　of　Chemical　Engineering　(China).　All　rights　reserved.