Abstract:
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.
