Abstract

In the last decades, conventional fuel energy has not met the requirement of human development, and some unconventional energies, represented by shale energy, are playing a significant role in alleviating the global energy crisis. This trend makes people focus more on the micro-scale problems, and the advanced algorithms are necessary for solving micro-scale problems consequently. The molecular dynamics (MD) simulation is capable for explaining the micro-scale mechanism, but MD is limited by its slow computational speed, which makes it difficult to process the problem with infrequent events. Thus, the MD Monte Carlo (MDMC) algorithm is proposed to accelerate classical MD simulations. The parameters obtained from MD simulations, can be transferred to the pore-network model (PNM), which contribute more physical and accurate results. Regarding the PNM method, the accurate pore-network extraction is still a problem, as the existing methods are all established by image pixels or voxels. We proposed a novel and pixel-free method, which was named as flashlight searching medial axis (FSMA) algorithm to solve the accurate medial axis identity problem. The extraction is accelerated theoretically, suggesting that the pore-network construction in a larger system is possible. Finally, from the MD simulation to the PNM methods, we can develop an entire technique chain in terms of parameters passing and validation, and these advanced micro-scale algorithms can be used for engineering problems.