Generation of isotherm datasets for reservoir volumetric estimation

A computer-implemented method for reservoir volumetric estimation, a non-transitory computer-readable medium, and a computing system. The method may include running a molecular dynamics simulation of a fluid-rock model of a first reservoir system at a plurality of pressures. The fluid-rock model includes a fluid that is at least partially adsorbed in the first reservoir system at one or more pressures of the plurality of pressures. The method may also include calculating a plurality of isothermal density profiles of the fluid in the first reservoir system, in association with the plurality of pressures using a result of the molecular dynamics simulation. The method may further include determining a first gas accumulation of the fluid in the first reservoir system for the plurality of isothermal density profiles. The first gas accumulation is at least partially a function of a pore surface area of a sample of the first reservoir system.