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本文建立了十二烷-水-石墨壁面系统的分子动力学模型,通过分析微观接触角、油水分子在壁面的吸附特性及水分子吸附能研究了壁面粗糙度对油-水固三相接触线的影响。模拟结果表明,壁面凸起的存在会减弱其对油水分子的吸附强度,因此水侧壁面有凸起时水侧接触角增大,而油侧壁面有凸起时水侧接触角减小;壁面吸附油分子平行于壁面排列,壁面凸起结构对其影响不大;凸起结构的存在使壁面吸附水分子的定向排布趋势减弱,吸附强度和稳定性降低。
In this paper, the molecular dynamics model of dodecane-water-graphite wall system has been established. By analyzing the micro-contact angle, the adsorption characteristics of oil-water molecules on the wall and the water molecule adsorption energy, the influence of wall roughness on the oil- Impact. The simulation results show that the existence of wall bulge will weaken the adsorption strength of oil-water molecules. Therefore, the water-side contact angle increases when the water-side wall is raised, while the water-side contact angle decreases when the oil-side wall is raised. Adsorption of oil molecules parallel to the wall surface arrangement, the convex structure of the wall has little effect on it; the presence of the convex structure of the wall surface adsorption of water molecules tend to reduce the directional arrangement, adsorption strength and stability decreased.