Molecular Dynamics Simulation on Thickening and Solubility Properties of Novel Thickener in Supercritical Carbon Dioxide

Abstract

Supercritical CO2 has wide application in enhancing oil recovery, but the low viscosity of liquid CO2 can lead to issues such as poor proppant-carrying ability and high filtration loss. Therefore, the addition of thickening agents to CO2 is vital. Hydrocarbon polymers, as a class of green and sustainable materials, hold tremendous potential for acting as thickeners in supercritical CO2 systems, and PVAc is one of the best-performing hydrocarbon thickeners. To further improve the viscosity enhancement and solubility of PVAc, here we designed a novel polymer structure, PVAO, by introducing CO2-affine functional groups to PVAc. Molecular dynamics simulations were adopted to analyze viscosity and relevant solubility parameters systematically. We found that PVAO exhibits superior performance, with a viscosity enhancement of 1.5 times that of PVAc in supercritical CO2. While in the meantime, PVAO maintains better solubility characteristics than PVAc. Our findings offer insights for the future design of other high-performance polymers.