分子模拟技术在钻井液研究中的应用

Application of Molecular Simulation Technology in Drilling Fluid Research

分子模拟是一门新兴的计算化学技术,在辅助分子设计、结构解析、物性预测等方面的作用日益显著,已广泛应用于石油、化工、食品、制药、航空航天等工业领域,而该技术用于钻井液研究的报道较少。介绍了分子模拟技术在与钻井液相关的黏土矿物水化膨胀机理及黏土稳定剂设计、钻井液用表面活性剂,如泡沫剂、乳化剂等以及高分子如聚丙烯酰胺、天然高分子淀粉、木质素、树枝状高分子和环境响应型高分子研究中的应用。目前主要是利用分子力学、分子动力学等方法,通过模拟计算单个分子或分子体系的性质如结构、构象、热力学特性、相态转变等,从而进行钻井液处理剂理论模型建立、分子结构设计、合成路线优化、作用过程演示、实验现象解析等方面的研究工作。最后指出了分子模拟技术在钻井液处理剂研究领域推广应用存在的困难和发展前景。

As an oncoming computational chemistry technology, molecular simulation has found many more applications in computeraided molecular design, structure solution, and physical property prediction, and is widely used in petroleum industry, chemical engineering, food, pharmacy, and aviation etc. The application of molecular simulation in the field of drilling fluids, such as the mechanism of clay hydration and swelling, design of clay stabilizer, drilling fluid surfactants such as foaming agent and emulsifier, as well as high molecular weight polymers such as PAM, starch, lignin, dendrimer, and environment-responsive polymer are introduced. Using the molecular mechanics and molecular dynamics, with the aid of analogy computation of the properties of a single molecule or a system of molecules, such as their structure, conformation, thermo-dynamic characteristics and phase-transition etc., drilling fluids can be studied in these area such as construction of theoretical model of additives, molecular structure design, optimization of synthetic route of additives, presentation of working process of additives, and the analysis of experimental phenomena. Difficulties that may be encountered and the prospect of the application of molecular simulation in the studies of drilling fluid additives are also discussed in this paper.