We　studied　the　interfacial　features　and　extraction　process　of　phenol　by　molecular　dynamics　simulations　using　the　GROMACS　software　package.　The　systems　of　organic　phase　with　varying　TBP　concentrations　and　aqueous　phase　with　varying　phenol　concentrations　were　simulated.　The　density　profiles　of　the　interfacial　features　were　calculated　and　they　indicated　that　tributyl　phosphate　(TBP)　gathers　at　the　water/dodecane　interface　and　creates　an　indistinct　and　broad　interface.　TBP　can　form　1:1,　1:2　and　2:3　complexes　with　water　and　a　1:1　complex　with　phenol.　The　radial　distribution　function　(RDF)　of　TBP　and　phenol　shows　that　most　of　the　hydrogen　bond　interaction　distance　is　1.8.　å.　The　mean　square　displacements　(MSDs)　of　water　and　phenol　for　the　different　systems　show　that　TBP　can　restrict　the　migration　of　water　and　phenol　near　the　interface.　©　2011.