A5100712823- Supramolecular Self-Assembly in Materials
- Extraction and Separation Processes
- Microbial Metabolism and Applications
- Catalytic Processes in Materials Science
- Food Quality and Safety Studies
- Molecular Junctions and Nanostructures
- Fuel Cells and Related Materials
- Ionic liquids properties and applications
- Electrochemical Analysis and Applications
- Dyeing and Modifying Textile Fibers
- Lipid Membrane Structure and Behavior
- Catalysis and Oxidation Reactions
- Electron and X-Ray Spectroscopy Techniques
- Advanced Thermoelectric Materials and Devices
- Hydrogels: synthesis, properties, applications
- Advanced battery technologies research
- Environmental remediation with nanomaterials
- Electrocatalysts for Energy Conversion
- Metallurgy and Material Science
- Advanced Cellulose Research Studies
- Advanced oxidation water treatment
- Machine Learning in Materials Science
- Carbon Dioxide Capture Technologies
- Industrial Gas Emission Control
- Advancements in Battery Materials
Chicago Institute for Psychoanalysis
2023-2025
University of Chicago
2023-2025
East China Normal University
2024
Shanghai Jiao Tong University
2023
Yangtze University
2022
Collaborative Innovation Center of Chemistry for Energy Materials
2019-2020
National Synchrotron Radiation Laboratory
2019-2020
University of Science and Technology of China
2019-2020
Beijing University of Agriculture
2018
Amino acid ionic liquids (AAILs) are promising green materials for CO2 capture and conversion due to their large chemical structural tunability. However, the understanding of AAILs underlying reaction dynamics remains uncertain. Herein, we examine steric effects AAIL anions with various structures on behavior. Based ab initio free-energy sampling, assess mechanisms carbamate formation via a two-step pathway zwitterion intermediate undergoing dynamic proton transfer. Our results show that...
Resolving severe deactivation by alkali metals for selective catalytic reduction of NOx with NH3 (NH3-SCR) is challenging. Herein, surface Ce2(SO4)3 species as a self-protection armor originally exhibited antipoisoning potassium over ceria-based catalysts. The was also effective other (Na), alkali-earth (Ca), and heavy (Pb) metals, considerably resolving the SCR catalysts in practical applications. activity tests indicated that presence ∼0.8 wt % did not deactivate sulfated CeO2 catalysts,...
Simulating chemically reactive phenomena such as proton transport on nanosecond to microsecond and beyond time scales is a challenging task. Ab initio methods are unable currently access these routinely, traditional molecular dynamics feature fixed bonding arrangements that cannot account for changes in the system's topology. The Multiscale Reactive Molecular Dynamics (MS-RMD) method, implemented Rapid Approach Proton Transport Other Reactions (RAPTOR) software package LAMMPS code, offers...
Simulating chemically reactive phenomena such as proton transport on nanosecond to microsecond and beyond time- scales is a challenging task. Ab initio methods are unable currently access these timescales routinely, traditional molecular dynamics feature fixed bonding arrangements that cannot account for changes in the system’s topology. The Mul- tiscale Reactive Molecular Dynamics (MS-RMD) method, implemented Rapid Approach Proton Transport Other Reactions (RAPTOR) software package LAMMPS...
The formation of metastable, shared proton contact ion pairs (CIPs) between anions in aqueous sulfuric acid (H2SO4) solutions is investigated at a concentration around 0.5 mol/L (pH = 0.3). CIP can form relatively long-lived Zundel-like complex, where two share single proton, forming an unusual and strong hydrogen bonding configuration the anions. Utilizing ab initio molecular dynamics (AIMD) simulations combined with free energy sampling, profile dissociation barrier anion pairing are...
The room temperature ionic liquid (RTIL) air–liquid interface plays an important role in many applications. Herein, we present molecular dynamics simulation results for the of a common RTIL, 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide, [C4mim][NTf2]. To elucidate effects electronic polarizability and scaled-charge ions on properties RTIL interface, employ three different kinds force fields: nonpolarizable field (FF) with united ion charges (FixQ), FF by 0.8 (ScaleQ),...
This work describes the use of computational strategies to design megamolecule building blocks for self-assembly lattice networks. The megamolecules are prepared by attaching four Cutinase-SnapTag fusion proteins (CS fusions) a four-armed linker, followed functionalizing each with terpyridine linker. functionality is designed participate in metal-mediated process give manuscript simulation-guided strategy optimize peptide linker protein conformations that best suited self-assembly, and...
This work describes the use of computational strategies to design megamolecule building blocks for self-assembly lattice networks. The megamolecules are prepared by attaching four Cutinase-SnapTag fusion proteins (CS fusions) a four-armed linker, followed functionalizing each with terpyridine linker. functionality is designed participate in metal-mediated process give article simulation-guided strategy optimize peptide linker protein conformations that best suited and therefore streamlines...
Molecular dynamics simulation and enhanced free energy sampling are used to study hydrophobic solute transfer across the water–oil interface with explicit consideration of effect different electrolytes: hydronium cation (hydrated excess proton) sodium cation, both chloride counterions (i.e., dissociated acid salt, HCl NaCl). With Multistate Empirical Valence Bond (MS-EVB) methodology, we find that, surprisingly, can a certain degree stabilize solute, neopentane, in aqueous phase including at...
Chestnut shell was selected as the raw material for extracting brown pigment, and response surface methodology utilized optimizing extraction conditions. In this paper, effects of ethanol concentration, temperature time on color value were studied analysed by experiments. The results showed that quadratic regression model had ideal fitting effect to experimental results. When pH system 13, optimum conditions consisted an concentration 28wt%, a reaction 83°C, 2.3h. greatest influence pigment....
Nickel-iron bimetallic catalysts (Ni-Fe/Al2O3) with activated alumina as the carrier were prepared by impregnation pyrolysis, and structure morphology of analyzed characterization means X-ray diffractometer (XRD), field emission scanning electron microscopy (FESEM), photoelectron spectroscopy (XPS). The Ni-Fe/Al2O3 used to catalyze sodium hypochlorite (NaClO) for oxidative degradation methylene blue (MB). effects dosage iron nitrate in preparation process catalyst dosage, effective chlorine...
Sampled with the pigments extracted by alkali solution from chestnut shell, characteristic was compared caramel pigment. The spectrophotometer used to measure absorbance at different wavelengths. chromaticness, red index and stability of shell related. Compared pigments, lower chromacticness higher were shown. Furthermore, chromaticness samples increased pH value. In addition, better when value between 3.5∼6.0. But its in salt not as good pigments.