References：

     [1] Ishizawa, N., Setoguchi, H., Yanagisawa, K. Structural evolution of calcite at high temperatures: Phase V unveiled [J]. Scientific Reports, 2013, 3(1): 2832.
     [2] Morse, J. W., Arvidson, R. S., Lüttge, A. Calcium carbonate formation and dissolution [J]. Chemical Reviews, 2007, 107(2): 342-381.
     [3] Hofmann, S., Voïtchovsky, K., Spijker, P., et al. Visualizing the molecular alteration of the calcite (104)-water interface by sodium nitrate [J]. Scientific Reports, 2016, 6(1): 21576.
     [4] Rapaport, D. C. The Art of Molecular Dynamics Simulation [M]. 2nd ed. Cambridge: Cambridge University Press, 2004.
     [5] Tegethoff, F. W. Calcium carbonate: from the Cretaceous Period into the 21st century [M]. Berlin: Springer-Verlag, 2001.
     [6] Chen, Q. J., Huang, L., Yang, Q., et al. Molecular insights into dual competitive modes of CH4/CO₂ in shale nanocomposites: implications for CO₂ sequestration and enhanced gas recovery in deep shale reservoirs [J]. Journal of Molecular Liquids, 2024, 415(PB): 126359.
     [7] Zhou, W. N., Zhu, J. D., Fang, J., et al. Phase behaviors of hydrocarbons in confined shale nanopores: insights from molecular simulations [J]. Fuel, 2025, 392: 134965.
     [8] Niu, J. J., Zhang, K. Q. Molecular-scale insights into nanoconfined water-CO₂ interactions in geological carbon storage [J]. Chemical Engineering Science, 2024, 299: 120457.
     [9] Aldeghi, M., Ross, G. A., Bodkin, M. J., et al. Large-scale analysis of water stability in bromodomain binding pockets with grand canonical Monte Carlo [J]. Communications chemistry, 2018, 1(1): 214-231.
     [10] Trozzi, C., Ciccotti, G. Stationary nonequilibrium states by Molecular-Dynamics: part 2 [J]. Newtons Law. Physical Review A, 1984, 29: 916-925.
     [11] Zhang, Z. W., Zhang, G. D., Mo, C. P. Study on the microscopic adsorption of sulfur molecules onto {1014} calcite surface [J]. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2021, 630.
     [12] Qian, C., Rui, Z. H., Liu, Y. L., et al. Adsorption behavior of CO₂/H₂S mixtures in calcite slit nanopores for CO₂ storage: an insight from molecular perspective [J]. Petroleum Science, 2024, 21: 2444-2456.
     [13] Li, S. Q. A molecular insight into the effect of key ions on the detachment of crude oil from calcite surface: implication for low salinity water flooding in carbonate reservoirs [J]. Journal of Petroleum Science and Engineering, 2022, 208(PC).
     [14] Wang, Y. C., Ding, Z. W., Cao, Z., et al. Molecular simulation of CO₂ adsorption on kaolinite: Insights into geological storage of CO₂ [J]. Applied Clay Science, 2024, 258: 107495.
     [15] Qian, Y. Y., Yang, H. M. Computational insight into the bioapplication of 2D materials: a review [J]. Nano Today, 2023: 53.
     [16] Berisha, A. Experimental, Monte Carlo and molecular dynamic study on corrosion inhibition of mild steel by pyridine derivatives in aqueous perchloric acid [J]. Electrochem, 2020, 1(2): 188-199.
     [17] Dagdag, O., Hsissou, R., El Harfi, A., et al. Fabrication of polymer based epoxy resin as effective anti-corrosive coating for steel: computational modeling reinforced experimental studies [J]. Surfaces and Interfaces, 2020, 18: 100454.
     [18] Tang, Z. J., Wang, P. J., Song, Y. H., et al. Synergistic mechanism and synergistic effect of two structurally complex imidazole derivatives forming a double adsorption layer [J]. Applied Surface Science, 2025, 701: 163239.