西安石油大学学报（自然科学版）2024，Vol.39Issue(4)：34-40,7.DOI:10.3969/j.issn.1673-064X.2024.04.005
小分子胺对蒙脱石水化抑制作用的分子动力学模拟
Molecular Dynamics Simulation of Inhibition of Small Molecule Amines on Hydration of Montmorillonite
摘要
Abstract
The hydration of montmorillonite is an important cause of wellbore instability during drilling.Small molecule amines are often used to inhibit the hydration of montmorillonite in drilling fluids.In order to reveal the action mechanism of small molecule amine inhib-itors in depth,a molecular dynamics model of small molecule amine-montmorillonite was established using molecular dynamics.The inhi-bition mechanism of small molecule amines was studied by simulating the dynamic inhibition process and calculating the mean square dis-placement of water molecules,the radial distribution function of inhibitors,the energy of the system and the mechanical parameters of montmorillonite.The visualized dynamic inhibition process shows that small molecule amines occupy the original adsorption sites of water molecules,and the hydrophobic groups in the middle of the molecules prevent water molecules from approaching the surface of montmoril-lonite within a certain range.The mean square displacement indicates that the addition of small molecule amines inhibits the diffusion of water molecules,and the inhibitory effect of small molecule amines is better in the later stage of hydration.The radial distribution function graph shows that hydroxymethyl more easily adsorbs the exposed oxygen atoms on the surface of montmorillonite than amino group,while the amino group in small molecule amines reduces the negative charge density on the surface of montmorillonite.The energy change of the system shows that the interaction between small molecule amines and the surface of montmorillonite is stronger in the later stage of hydration.The changes in mechanical parameters of montmorillonite show that after the addition of small molecule amines,the elastic modulus,shear modulus,and Young's modulus of montmorillonite increase,improving the structural stability of montmorillonite crystals.关键词
钻井液/蒙脱石/水化膨胀/水化抑制剂/小分子胺/分子动力学模拟Key words
drilling fluid/montmorillonite/hydration expansion/hydration inhibitors/small molecule amine/molecular dynamics simulation分类
能源科技引用本文复制引用
马超,王诚,刘鑫,高胜天,黄晓依..小分子胺对蒙脱石水化抑制作用的分子动力学模拟[J].西安石油大学学报（自然科学版）,2024,39(4):34-40,7.基金项目
科技部外国专家局外国专家重点支撑计划项目"表面修饰纳米二氧化硅/温敏聚合物复合材料开发及在非常规油气增产液中的应用"(WGXZ2022057) （WGXZ2022057）
