Research Interests

1. Design of innovative solvents. We are particularly interested in solvents of ionic liquids, deep eutectic solvents, and polymers.

(1) Multi-scale methodology for solvent design. We develop two methodologies for innovative solvent design integrating the solubility and activity coefficient of component, system phase equilibrium, and process simulation, together with constraints of physical properties of solvents. We developed two approaches for activity coefficients based on COSMO theory and experimental data, respectively. Moreover, we propose two multi-scale simulation based computer-aided solvent design strategies, the MINLP problems are solved by the mixed simulated annealing-genetic algorithm and decomposition-based method, respectively.

(2) Solvent effect on processes. We rely on quantum chemical calculation and molecular simulation to understand the effects of innovative solvents on hard-to-separate systems and controllable reactions, and thus outline the intensification mechanism from the molecular level.

Fig. 1 A multi-scale simulation based ionic liquid design strategy

2.  Intensified processes

(1) Processes of hard-to-separate mixtures. Our interested liquid separation are: (1) recovery of vitamin E from the deodorizer distillate of vegetable oil refinery by an associative extraction to in-situ form deep eutectic solvent; (2) deep desulfurization of gas oil by deep eutectic solvent; and (3) simultaneous removal of aromatic and sulfur compounds from solvent oil. Moreover, we are also interested in gas mixture separation, like CO2 and CH4 capture.

Fig. 2 Vitamin E recovery by in-situ formation of deep eutectic solvent

(2) Controllable chemical reactions. We focus on long chain ester formation with the intensification of dual functional solvent of ionic liquid and deep eutectic solvent. For this purpose, we design the suitable solvent structure relying on the liquid-liquid equilibrium, and further outline the suitable windows of operation parameters.

Fig. 3 Reactive extraction process for long chain ester formation

(3) Reactive distillation processes. We are interested in direct formation of dimethyl carbonate from CO2 with methanol intensified by a side-reactor, and reactive distillation processes intensified by direct and indirect auxiliary chemical reactions.

Fig. 4 Reactive distillation for DMC formation

3.  Process analysis platform

​We develop a gPROMS based platform by in-situ integrating Aspen properties and bifurcation solver. The platform is capable for steady and dynamic simulation and bifurcation analysis of complex process, and we apply for integrated processes like reactive distillation and reactive extraction.

Fig. 5 Process analysis platform

4.  Solvents assisted synthesis of nanocatalysts

​(1) Fuels from renewable resources. We develop subnanometric metal catalysts, low-cost metal oxides, the combinations of solvent intensification and theory calculation, and by doing so aims to tackle renewable resources related challenges by providing the society with sustainable fuels.

Fig. 6 Catalytic transformation of platform chemicals into fuels

(2) Solar energy conversion. The construction of visible-light responsive photocatalysts with the surface plasmon resonance, heterojunction, or Z-scheme bridge, etc. promotes the usage of sunlight, is a desirable target for environmental protection and sustainable energy economy.

Fig. 7 Design for direct usage of solar energy

  © qi research group 

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