A5000659203- Advanced Chemical Physics Studies
- Thermal and Kinetic Analysis
- Innovative Microfluidic and Catalytic Techniques Innovation
- Chemical Reaction Mechanisms
- Advanced Photocatalysis Techniques
- Advanced Control Systems Optimization
- Process Optimization and Integration
- Energetic Materials and Combustion
- Gas Sensing Nanomaterials and Sensors
- Fluid Dynamics and Mixing
- Heat Transfer and Boiling Studies
- Crystallization and Solubility Studies
- Oxidative Organic Chemistry Reactions
- Fluorine in Organic Chemistry
- Heat Transfer and Optimization
- Crystallography and molecular interactions
- Advanced oxidation water treatment
- Inorganic and Organometallic Chemistry
- Simulation and Modeling Applications
- Pickering emulsions and particle stabilization
- Risk and Safety Analysis
- Chemical Synthesis and Reactions
- Catalytic Processes in Materials Science
- Molecular Junctions and Nanostructures
- Molecular Spectroscopy and Structure
Harbin Institute of Technology
2021-2025
Nanjing Tech University
2019-2024
Ocean University of China
2006-2022
Nawi Graz
2022
University of Graz
2022
Xiamen University
2022
State Key Laboratory of Advanced Welding and Joining
2021
Ministry of Industry and Information Technology
2021
CRRC (China)
2019
McMaster University
2015-2016
Developing efficient and robust anodic electrocatalysts to implement the proton-exchange membrane (PEM) electrolyzer is critical for hydrogen generation. Nevertheless, only known applicable anode catalyst IrOx in PEM electrolyzers still requires high overpotential due weak binding energy between oxygen intermediates active sites, limiting its wide applications. Herein, a ternary Ir0.7 W0.2 Sn0.1 Ox nanocatalyst synthesized through sol-gel strategy, exhibits low of 236 mV (10 mA cm-2geo )...
E2 elimination and SN2 substitution reactions are of central importance in preparative organic synthesis due to their stereospecificity. Herein, atomistic dynamics a prototype reaction ethyl chloride with hydroxide ion uncovered that show strikingly distinct features from the case fluoride anion. Chemical simulations reproduce experimental rate reveal proceeding through direct mechanism dominates over for reaction. This unexpected finding pronounced contribution dynamics, even at...
The effect of nucleophiles on the gas-phase E2/SN2 competition is still not completely elucidated, despite its importance in chemistry. In current work, electronic structure calculations prototypical reactions X- + CH3CH2Cl (X = OH, F, Cl, Br, and I) are performed at MP2 level with aug-cc-pVDZ or ECP/d. effects competing E2 SN2 terms correlation between barrier height reaction energy, electronegativity X, bond length, charge distribution, proton affinity anionic nucleophile explored...
Ubiquitous competition of stereospecific E2 elimination versus SN2 substitution is central importance in chemical synthesis. Herein, we uncover how the nature leaving group affects intrinsic competing dynamics that remains largely unknown as opposed to its role reactivity. Results are presented for a prototype case fluoride anion reacting with ethyl chloride, compared iodide. Chemical simulations reproduce scattering signatures observed experiments and reveal direct stripping/rebound...
Planning, scheduling, and real time optimization are currently implemented using different types of models, which causes discrepancies between their results. This work presents a single model crude distillation unit (preflash, atmospheric, vacuum towers) suitable for all these applications, thereby eliminating models used in decision processes. Product true boiling point (TBP) curves predicted via partial least squares from the feed TBP curve operating conditions (flows, pumparound heat...
The competition between E2 and SN2 reactions is essential in organic chemistry. In this paper, the reaction mechanism of F- + CH3CH2Cl investigated utilizing direct dynamics simulations, unravel how collision energy (Ecoll) leaving group affect CH3CH2Y (Y = Cl Br) reactions. Simulation results for show that anti-E2 channel dominant, but with increase Ecoll from 0.04 to 1.9 eV branching ratio pathway significantly decreases by 21%, becomes more important. A transition indirect has been...
In this work, the continuous flow nitration of naphthalene to 1-nitronaphthalene was systematically studied from microreactor mesoscale reactor and safety issues during reaction process were investigated. The effect molar ratio nitric acid naphthalene, residence time, temperature, sulfuric strength on comprehensively investigated in microreactor. Under optimal conditions, yield could reach 94.96%. Due rapid exothermic characteristics nitration, a quick heat transfer assessment proposed...
Abstract In this study, different calorimetric and analytical techniques were used to evaluate the thermal behavior of preparation 1‐nitronaphthalene through nitration naphthalene with mixed acid. Differential scanning calorimetry adiabatic revealed that lacks decomposition characteristics. The results reaction calorimetry, high‐performance liquid chromatography, density function theory method combined analyze mechanism. An expanded Stoessel criticality diagram was developed process safety...
Reaction mechanism conversion caused by competition between leaving group and nucleophile in the X − + CH 3 Y reactions.
Production planning and scheduling optimize feedstocks usage in refineries by using crude simplified distillation models which relate feed true boiling point (TBP) curves to product TBP from these calculate yields properties. We compare yield properties calculated the swing-cut methods (fixed-cut, weight/volume transfer, light/heavy) with results pseudocuts TBP-based method. The latter uses computed via hybrid model. Swing-cut use assumptions lead lower accuracy of predicting vs model...