Research Interests:
Energy, environment
and bio-technology systems are major challenges, which are faced and can be contributed
to by chemical engineering science. Our research interests are therefore focused
on relevant materials and complex systems, including porous
nanomaterials, metallic cluster catalysts, room temperature
ionic liquids, polymers and surfactants etc, and their applications in
the above three fields by using experimental, molecular simulation methods as follows.
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Hydrogen and methane storage, purification of natural gas and CO2 sequestration by porous nanomaterials: Experimental preparation, characterization and molecular simulation |
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Preparation and experimental characterization of novel porous nanomaterials, including CMK, SBA, MOFs, MCMBs (activated meso-carbon micro beads), and ACFs (activated carbon fibers), CNTs, MCM-41, ZSM zeolites, etc.
Measurements of hydrogen and methane storage, purification of natural gas and CO2 sequestration of the porous nanomaterials by using the intelligent gravimetric analyzer (IGA-003).
Molecular simulation of MCMBs, ACFs, CNTs etc. for their capabilities in hydrogen and methane storage.
Simulating synthesis of SiNT (silicon nanotubes) and doped COFs: A multiscale simulation method, which combines QM/MM and grand canonical Monte Carlo, is used for syntheses of the materials and predictions of the capacities in hydrogen storage, in particular. Quantum mechanics method is used for the structures and metal loading on the nanomaterials.
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Metallic cluster catalysts: Understanding and designing by experimental preparation and characterization, theoretical calculation and simulation of metallic cluster catalysts |
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Preparation and experimental characterization of monometallic and bimetallic nanoclusters with narrow size distributions, including gold, platinum, rhodium, palladium etc. The bimetallic clusters have special structures with different metal atom arrays. Catalytic performances of the colloidal and carrier (ZSM, MCM, SBA, CMK)-supported metal clusters are evaluated on oxidation of alkane (methane and cyclohexane) and many selective hydrogenations (α, β-unsaturated compounds and chloronitrobenzene etc.).
Molecular simulation of free and supported bimetallic cluster catalysts: Understanding their structural and thermal properties, specially in relation to the size, composition, and atomic ordering
DFT method in combination with molecular simulation to understand diffusions and reactions on metallic catalysts: Developing the interaction models fitted to DFT data, and measuring the diffusion and reaction energy barriers by means of Nudget Elastic Band calculations in MD codes
Simulating synthesis of new ordered mesoporous metal materials for catalysts: Describing the “bottom up” assembly process by modeling nanoparticle building blocks in any desired position, and guiding the chemical synthetic routes of ordered mesoporous metallic catalysts
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Room temperature ionic liquids (RTILs): their application in CO2 sequestration by molecular simulation and experiment |
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The all-atom and united force fields are developed for RTILs based AMBER with good accuracy.Screening of RTILs for CO2 sequestration by using the COSMO-RS method.Measurements of the solubility of CO2 in the RTILs on the screening results.
In addition, molecular simulation of the CO2 solubility in the RTILs with our force field is carried out for the prediction of the solubility.
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Adsorption and self-assembly of surfactant molecules, structure-property relationship of biomemebrane |
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Understanding of adsorption and self-assembly of surfactants on solid surfaces is vital for their roles in industrial processes. Our main interests are focused on the equilibrium and kinetic properties of surfactant systems in the presence of solid surfaces by molecular simulation.
Lipid bilayers with embedded proteins are often used as model system of cell membrane and to relate the structure of membranes to their biological function. Our interest in this field is to understand the structure-property relationship of biomembranes formed by amphphilic lipids with dispersive particle dynamics (DPD) and relevant simulation methods.
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Adsorption, diffusion and transport phenomena in nanopores and membrane materials by MC, MD and Non-equilibrium MD (NEMD) |
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Nanopore size in a membrane material often dominates the diffusion and transport of fluids confined in the membrane, especaily for the metal-decorated membrane. Furthermore, the adsorption properties of the membrane also affect diffusion behavior of the fluids. Monte Carlo simulation and Non-equilibrium MD are used to investigate adsorption, diffusion and transport phenomena of fluids in the membrane. The object is to find the relationship between transport phenomena of fluids and the parameters of nanopores.
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Molecular simulation and density functional theory for microstructure and self-assembly of charged polymers with complex architecture |
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Architectures of polymers and the thermodynamic properties for blocks often determine the microstructure and morphology of the self-assmbled polymers in nanochannels. The density functional theory (DFT) is used to investigate microstructure and self-assembly of polymers with complex architectures. In the DFT, single chain Monte Carlo simulation is adopted to evaluate the ideal-gas contribution of the Helmholtz energy and density functional for the excess part.
Besides, molecular simulation is used to explore microscopic properties of charged star-shaped and brached polymers. The emphasis is placed on the effect of the added salt on the morphology and electircal properties of the charged polymers.
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