DEGRADATION OF ORGANIC MATTER UNDER GEOLOGICAL CONDITIONS: A ROUTE TOWARDS THERMODYNAMIC SOLID/FLUID EQUILIBRIUM USING REPLICA EXCHANGE MOLECULAR DYNAMICS SIMULATIONS.

摘要

In deep underground, organic residues decompose into arncarbonaceous porous solid, called kerogen and a fluid usuallyrncomposed of hydrocarbon and other small molecules as water,rncarbon dioxide… Shale gas comes from this process and is mainlyrntrapped into the kerogen porosity. The relationship between thernchemical nature of the precursor, the environmental conditions suchrnas pressure or temperature and the properties of the produced fluidrnand solid remains poorly understood. Moreover, it is still unclearrnwhether the fluid/solid system reaches any thermodynamicrnequilibrium, despite the geologic time scale (millions of years)rnrelated to the process.