The　addition　of　nanoparticles　is　a　promising　strategy　to　intensify　interfacial　mass　transfer,　which　possess　a　wide　array　of　potential　applications　in　considerable　industrial　processes.　In　order　to　elucidate　interfacial　mass　transfer　characteristics　and　mechanisms,　the　effects　of　functional　group,　particle　size　and　volume　fraction　of　silica　nanoparticle　on　dimethyl　sulfoxide　(DMSO)　transfer　across　the　water/hexane　interface　were　investigated　by　molecular　dynamics　simulation.　The　results　manifested　that　hydrophilic　nanoparticles　are　beneficial　to　mass　transfer　enhancement.　Due　to　the　increase　of　mass　transfer　path　and　steric　hindrance　of　nanoparticles　at　the　liquid-liquid　interface,　however,　hydrophobic　and　amphiphilic　nanoparticles　inhibit　solute　mass　transfer.　Moreover,　the　smallest　size　nanoparticle　at　the　maximum　concentration　of　10　vol%　leads　to　the　highest　enhancement,　namely　the　decrease　of　mass　transfer　resistance　by　36%.　By　analyzing　the　mean　square　displacement　and　size　effect　of　nanoparticle,　it　is　found　that　Brownian　motion　rather　than　micro-convection　is　probably　the　dominant　mechanism.　©　2021　Elsevier　Ltd