We are devoted to advancing the understanding of material structure – property relation from the molecular point of view. We employ modern theoretical techniques such as perturbation approach and Density Functional Theory (DFT) to picture the free energy landscape of complex materials, such as polymers, surfactants, biomolecules and petroleum reservoir fluids.
Our method is well received in academia and industry. Professor Chapman is the lead author that first coined the widely applied Equation of State: Statistical Associating Fluid Theory, or SAFT. Variations of SAFT have been developed and successfully implemented into commercial process simulation software (e.g. ASPEN) or phase behavior calculation packages (e.g. VLXE). SAFT and its variations have been proven to be robust and predictive when applied to a wide variety of systems including polyolefin solutions, sour gas mixtures and reservoir fluids.
Based on the SAFT Equation of State, the interfacial SAFT, or iSAFT, Density Functional Theory has also been developed in the group. iSAFT has proven to be accurate and versatile in providing more detailed information of material, including micro-structure, surface forces, wettability and morphological transition. The development of iSAFT is currently one of the focuses in the group.
We have also been actively contributing to the study of challenging problems emerged in the petroleum industry. Our method of characterizing reservoir fluid and model of asphaltene precipitation has been validated by experimental reports. We are looking to combine thermodynamics with multiphase flow equations to develop sophisticated asphaltene deposition model.