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.