Molecular Dynamics Simulation of Wettability of Calcite and Dolomite

doi:10.19596/j.cnki.1001-246x.7868

Abstract

Abstract: We studied adsorption characteristics of oil-water system on calcite and dolomite surface with molecular dynamic simulation. To study wettability of calcite/dolomite surfaces, we analyzed equilibrium conformation, relative concentration, radial distribution function and adsorption energy of calcite/dolomite-oil/water system. Then, we proposed a two-step adsorption mechanism. It shows that dolomite-oil/water system is more easily to achieve thermodynamic stability and is more stable; A water film is formed on calcite and dolomite surfaces, which is a double-layer structure; There are interactions among oil molecules, water molecules and the crystal surface; Attraction of dolomite surface to oil and water molecules is stronger than calcite. Finally, we divided the adsorption process into two steps:Water molecules adsorbed on crystal surfaces form a tightly adsorbed layer under van der Waals forces, electrostatic forces and O(CaCO₃,CaMg(CO₃)₂)-H(H₂O) hydrogen bonds. In addition, the remaining water molecules move to the crystal surface form a diffusion layer under the influence of O(H₂O)-H(H₂O) hydrogen bonds. It reveals wettability formation and alteration mechanisms on calcite and dolomite surface, which paves a foundation of further enhance oil reovery.

Key words: molecular dynamics simulation, calcite, dolomite, adsorption, wettability

CLC Number:

O647
TE357

CHAI Rukuan, LIU Yuetian, WANG Junqiang, XIN Jing, PI Jian, LI Changyong. Molecular Dynamics Simulation of Wettability of Calcite and Dolomite[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 36(4): 474-482.

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