Molecular Dynamics Simulation of the Viscosity Enhancement Mechanism of P-n Series Vinyl Acetate Polymer-CO2.

Abstract

Carbon dioxide (CO₂) drive is one of the effective methods to develop old oil fields with high water content for tertiary oil recovery and to improve the recovery rate. However, due to the low viscosity of pure CO₂, it is not conducive to expanding the wave volume of the mixed phase, which leads to difficulty utilizing the residual oil in vertical distribution and a low degree of recovery in the reservoir. By introducing viscosity enhancers, it is possible to reduce the two-phase fluidity ratio, expanding the degree of longitudinal rippling and oil recovery efficiency. It has been proven that the acetate scCO₂ tackifier PVE can effectively tackify CO₂ systems. However, little research has been reported on the microscopic viscosity enhancement mechanism of scCO₂ viscosity enhancers. To investigate the influence of a vinyl acetate (VAc) functional unit on the viscosity enhancement effect of the CO₂ system, PVE (Polymer-Viscosity-Enhance, P-3) was used as the parent, the proportion of VAc was changed, and the molecules P-1 and P-2 were designed to establish a molecular dynamics simulation model for the P-n-CO₂ system. The molecules in the system under the conditions of 70 °C-10 MPa, 80 °C-10 MPa, and 70 °C-20 MPa were simulated; the viscosity of the system was calculated; and the error between the theoretical and simulated values of the viscosity in the CO₂ system was relatively small. The difference between P-n molecular structure and system viscosity was analyzed at multiple scales through polymer molecular dynamics simulations and used the molecular radial distribution function, system density, accessible surface area, radius of gyration, minimum intermolecular distance, and minimum number of intermolecular contacts as indicators. This study aimed to elucidate the viscosity enhancement mechanism, and the results showed that the higher the proportion of VAc introduced into the molecules of P-n-scCO₂ viscosities, the larger the molecular amplitude, the larger the effective contact area, and the greater the viscosity of the system. Improvement in the contact efficiency between the ester group on the P-n molecule and CO₂ promotes the onset of solvation behavior. This study on the microscopic mechanism of scCO₂ tackifiers provides a theoretical approach for the design of new CO₂ tackifiers.