The　regulation　study　on　coal　gasification　process　in　supercritical　water　(SCW)　can　promote　the　hydrogen　production　and　upgrading　of　coal　utilization.　ReaxFF　molecular　dynamics　simulation　integration　with　representative　coal　model　was　first　introduced　to　investigate　the　regulation　mechanism　of　liquid　organics　on　coal　gasification　in　SCW.　Hongliulin　coal　model　was　constructed　and　verified　its　rationality　and　accuracy.　Among　the　liquid　organics,　phenols　exhibit　a　positive　effect　with　the　H2　number　increasing　above　34%.　The　regulation　mechanism　is　dug　deeper　into　from　the　perspective　of　the　intermolecular　interaction　and　reactive　sites.　EvdWaals　is　the　main　driving　force　and　a　maximum　of　reaction　capability　of　coal　molecules　reaches　11.01　kJ/mol.　The　key　reaction　process　in　which　the　hydrogen　is　greatly　improved　is　the　degradation　of　heavy　components　under　the　regulatory　effect　of　phenol.　Moreover,　the　reactive　sites　of　aromatic　structure　also　change　from　the　side　chain　to　conjugated　rings.　Degradation　mechanism　of　heavy　components　in　the　SCWG　of　coal　is　summarized.　The　experimental　results　verify　that　H2　yield　is　increased　by　59%　and　the　solid　mass　is　reduced　to　0.72　mg　with　phenol.　This　conclusion　demonstrated　the　feasibility　of　the　ReaxFF　MD　simulation　method　to　guide　the　clean　utilization　and　industrial　application　of　coal　gasification　in　SCW.　©　2022　Hydrogen　Energy　Publications　LLC