1 results about "Self-diffusion" patented technology

The application of prediction method for diffusion behavior of underground hydrogen in pore scale of water-containing clay mineral belongs to the technical field of underground hydrogen energy storage and unconventional gas migration prediction, and the key point is to fill water molecules and salt ions into the pores according to the target water saturation and salinity; the initial model of the water-containing clay mineral pores is pre-equilibrated by the molecular dynamics method; hydrogen molecules are filled under the given temperature and pressure conditions by the grand canonical Monte Carlo method, and the hydrogen pressure is corrected by the SRK-EOS state equation; the hydrogen diffusion simulation is carried out by the molecular dynamics method with temperature and fugacity as input parameters, the mean square displacement of hydrogen in the pores is calculated, and the self-diffusion coefficient is obtained; the application can quantitatively characterize the diffusion rate change rule of hydrogen in the clay pores under different water film thickness, salinity and temperature and pressure conditions, and reveal the diffusion inflection point, diffusion inhibition stage and migration restriction mechanism caused by the water film or water bridge structure.