In the test cases, PESmapping of parallel simulations explored high-temperature chemistry of butenyl radicals C 4 H 7 and the acetylene addition to phenyl radical C 2 H 2 + C 6 H 5 , while CVHD was adopted for PESmapping of LTO of typical parans n-butane (C 4 H 7 O 2 network) and cyclohexane (cycC 6 H 11 OO network). For LTO, which requires CVHD acceleration, a thorough CV study was performed to optimize parameter sets of CVs. These have been integrated as templates into the CTY software code 24 so that CVs can be generated on the y for MD simulations. The eciency and performance of the generalized CV parameters was evaluated. To validate their eectiveness and exibility, the updated CTY was then applied to 1,3-dioxane, a recently proposed bio-and e-fuel candidate.