A5045586496- Advanced Chemical Physics Studies
- Atmospheric chemistry and aerosols
- Atmospheric Ozone and Climate
- Catalysis and Oxidation Reactions
- Energetic Materials and Combustion
- Spectroscopy and Laser Applications
- Catalytic Processes in Materials Science
- Thermal and Kinetic Analysis
- Combustion and Detonation Processes
- Advanced Combustion Engine Technologies
- Ionic liquids properties and applications
- Quantum and electron transport phenomena
- Gas Sensing Nanomaterials and Sensors
- Molecular Spectroscopy and Structure
- Various Chemistry Research Topics
- CO2 Reduction Techniques and Catalysts
- Chemical Reactions and Mechanisms
- Semiconductor materials and devices
- Metal and Thin Film Mechanics
- Chemical Reaction Mechanisms
- Molecular Junctions and Nanostructures
- Phase-change materials and chalcogenides
- Mass Spectrometry Techniques and Applications
- Phenothiazines and Benzothiazines Synthesis and Activities
- Force Microscopy Techniques and Applications
Nanjing Tech University
2025
Peking University
2020-2025
South China University of Technology
2025
University of Iowa
2024
Hubei University
2018-2021
Erich Schmid Institute of Materials Science
2018-2021
Austrian Academy of Sciences
2018-2021
Nanjing University of Science and Technology
2016-2018
Iowa State University
2018
Emory University
2003-2015
Abstract An analogue‐oriented synthetic route for the formulation of furazan‐functionalized 5‐nitroimino‐1,2,4‐triazoles has been explored. The process was found to be straightforward, high yielding, and highly efficient, scalable. Nine compounds were synthesized physicochemical energetic properties, including density, thermal stability, sensitivity, investigated, as well performance (e.g., detonation velocities pressures) evaluated by using EXPLO5 code. Among new materials, 4 – 6 11 possess...
Twenty-one high performance monoanionic and dianionic energetic salts based on the combination of 1,2,4-triazole 1,2,3-triazole rings were studied.
The photodissociation of phenol at 193 and 248 nm was studied using multimass ion-imaging techniques step-scan time-resolved Fourier-transform spectroscopy. major dissociation channels include cleavage the OH bond, elimination CO, H(2)O. Only former two are observed nm. translational energy distribution shows that H-atom occurs in both electronically excited ground states, but CO or H(2)O electronic state. Rotationally resolved emission spectra (1 <or= v 4) spectral region 1860-2330 cm(-1)...
Defects significantly affect the mechanical properties of materials. However, quantitatively correlating point defects with property could be a challenge. In this study, we explore defect effects on structure and magnetron sputtered TiN nanocrystalline films (synthesized using different negative bias potential) via combination analytical techniques density functional theory (DFT) calculations. We gain insights into structural evolution at length scales. It is found that nanocrystal...
Abstract 3‐Nitro‐4‐(5‐nitro‐1,2,4‐triazol‐3‐yl)furazan ( 2 ), N , N′ ‐bis(trinitroethyl)‐3,5′‐diamino‐4‐(1,2,4‐triazol‐3‐yl)furazan 3 ′‐bis(trinitroethyl)‐3,5′‐dinitramino‐4‐(1,2,4‐triazol‐3‐yl)furazan 4 ) and eighteen nitrogen‐rich salts 5 a b d–5 i g‐1 6 – were designed synthesized. These 4‐(1,2,4‐triazole‐5‐yl)furazan derivatives fully characterized by IR NMR spectra, elemental analysis, differential scanning calorimetry (DSC). The solid‐state structures of d e h g confirmed via single...
Mechanochemistry refers to chemical reactions induced by mechanical forces. Due different reaction mechanisms, products obtained through mechanochemistry can be distinct from those produced thermochemistry and photochemistry. Scanning probe microscopy is a powerful tool for studying single-molecule mechanochemical processes. Mechanical force vector that has both magnitude direction. Previous studies have focused on triggering forces measuring their magnitude. In this work, we use the...
The mechanism for the CH3+C2H5OH reaction has been investigated by modified Gaussian-2 method based on geometric parameters of stationary points optimized at B3LYP/6-311+G(d,p) level theory. Five transition states have identified production CH4+CH3CHOH (TS1), CH4+CH3CH2O (TS2), CH4+CH2CH2OH (TS3), CH3OH+CH3CH2 (TS4), and CH3CH2OCH3+H (TS5) with corresponding barriers 12.0, 13.2, 16.0, 44.7, 49.9 kcal/mol, respectively. predicted rate constants branching ratios three lower-energy...
Abstract Radical reactions : The ground‐state potential energy surface of the C 2 H 5 O system is investigated by ab initio methods using optimized geometries. rate constants for unimolecular isomerization and decomposition three isomeric radicals (see picture) are calculated microcanonical transition‐state theory at 200–3000 K, varying pressures diluents. magnified image system, including ethoxy (CH 3 CH O), 1‐hydroxyethyl CHOH), 2‐hydroxyethyl OH) radicals, computed modified Gaussian‐2...
The kinetics and mechanism for the H+C2H5OH reaction, a key chain-propagation step in high temperature decomposition combustion of ethanol, have been investigated with modified GAUSSIAN -2 (G2M) method using structures reactants, transition states products optimized at B3LYP/6-311+G(d,p) level theory. Four identified production H2+CH3CHOH (TS1), H2+CH2CH2OH (TS2), H2+C2H5O (TS3), H2O+C2H5 (TS4) corresponding barriers, 7.18, 13.30, 14.95, 27.10 kcal/mol. predicted rate constants branching...
The unimolecular decomposition of C(6)H(5)OH on its singlet-state potential energy surface has been studied at the G2M//B3LYP/6-311G(d,p) level theory. result shows that most favorable reaction channel involves isomerization and phenol via 2,4-cyclohexadienone other low-lying isomers prior to fragmentation process, producing cyclo-C(5)H(6) + CO as major products, supporting earlier assumption important role intermediate. rate constant predicted by microcanonical RRKM theory in temperature...
The kinetics and mechanism of the CH3 + O reaction related isomerization–decomposition CH3O CH2OH radicals have been studied by ab initio molecular orbital theory based on CCSD(T)/aug-cc-pVTZ//CCSD/aug-cc-pVTZ, CCSD/aug-cc-pVDZ, G2M//B3LYP/6-311+G(3df,2p) levels theory. predicted potential energy surface shows that CHO H2 products can be directly generated from TS3 → LM1 TS7 LM2 TS4 path, in which both are very loose is roaming-like. result for CH2O H there three low-energy barrier processes...
Abstract An analogue‐oriented synthetic route for the formulation of furazan‐functionalized 5‐nitroimino‐1,2,4‐triazoles has been explored. The process was found to be straightforward, high yielding, and highly efficient, scalable. Nine compounds were synthesized physicochemical energetic properties, including density, thermal stability, sensitivity, investigated, as well performance (e.g., detonation velocities pressures) evaluated by using EXPLO5 code. Among new materials, 4 – 6 11 possess...
The photodissociation of gaseous benzaldehyde (C(6)H(5)CHO) at 193, 248, and 266 nm using multimass ion imaging step-scan time-resolved Fourier-transform infrared emission techniques is investigated. We also characterize the potential energies with CCSD(T)/6-311+G(3df,2p) method predict branching ratios for various channels dissociation. Upon photolysis 248 nm, two major formation HCO CO, relative 0.37:0.63 0.20:0.80, respectively, are observed. C(6)H(5)+HCO channel has components large...
The potential energy surfaces of H-atom reactions with CH3CH2O and CH3CHOH, two major radicals in the decomposition oxidation ethanol, have been studied at CCSD(T)/6-311+G(3df,2p) level theory geometric optimization carried out BH&HLYP/6-311+G(3df,2p) level. direct hydrogen abstraction channels indirect association/decomposition from chemically activated ethanol molecule considered for both reactions. rate constants calculated 100−3000 K 10−4 Torr to 103 atm Ar pressure by microcanonical...
Four polynitro esters were derived from 2,2,2-trinitroethanol with multi-nitrobenzoic acids by transesterification.
The reaction of OH with ClO has been investigated by ab initio molecular orbital and variational transition state theory calculations. Both singlet triplet potential energy surfaces predicted the G2M method are presented. was shown to take place primarily over surface two main channels producing HO2+Cl HCl+O2(1Δ), former being dominant. total rate constant, kt=5.27×10−9 T1.03 exp (−40/T) cm3 molecule−1 s−1, product branching ratios in temperature range 200–500 K at P&lt;200 atm agree...
Abstract The reactants, products, and transition states of the CH 2 O + NO reaction on ground electronic potential energy surface have been searched at both B3LYP/6−311+G(d,p) MPW1PW91/6−311+G(3df,2p) levels theory. forward reverse barriers are further improved by a modified Gaussian‐2 method. theoretical rate constants for two most favorable channels 1 producing CHO cis ‐HONO HNO , respectively, calculated over temperature range from 200 to 3000 K using conventional variational...
Kinetics and mechanisms for NH3 reactions with ClOx (x = 0−4) radicals have been investigated at the G2M level of theory in conjunction statistical calculations. The geometric parameters species stationary points involved optimized B3LYP/6-311+G(3df,2p) theory. Their energetics further refined method. results show that H-abstraction process is most favorable channel each reaction barriers predicted decreasing order are OClO > ClO Cl ClO3 ClO4. All were found to occur by hydrogen-bonding...
The reaction of HO2 with ClO has been investigated by ab initio molecular orbital and variational transition state theory calculations. geometric parameters the system + were optimized at B3LYP BH&HLYP levels basis set 6-311+G(3df,2p). Both singlet triplet potential energy surfaces predicted modified Gaussian 2 (G2M) method. On surface, forms two HOOOCl isomers lying below reactants 20 kcal/mol. Their stabilization contributes significantly to observed overall rate constant. high-...
The kinetics and mechanism for the reaction of HCO with NO occurring by both singlet triplet electronic state potential-energy surfaces (PESs) have been studied at modified Gaussian-2 level theory based on geometric parameters optimized Becke-3 Lee-Yang-Parr/6-311G(d,p) method. There are two major channels PESs studied: one is direct H abstraction producing CO+HNO other association forming a stable HC(O)NO (nitrosoformaldehyde) molecule. dominant predicted to be primarily lowest-energy path...
SUMMARY We and others previously found that a misannotated long noncoding RNA encodes for conserved mitochondrial transmembrane microprotein named Mitoregulin (Mtln). Beyond an established role Mtln in lipid metabolism, has also been shown to more broadly influence mitochondria, boosting respiratory efficiency Ca 2+ retention capacity, while lowering ROS, yet the underlying mechanisms remain unresolved. Prior studies have identified possible protein interaction partners; however, lack of...
The potential energy surfaces of four reactions including (a) HOCl + H, (b) O, (c) HO, (d) HO(2), have been studied by the CCSD(T)/aug-cc-pVTZ//CCSD/aug-cc-pVDZ, CCSD(T)/aug-cc-pVTZ//CCSD/cc-pVDZ, and CCSD(T)/6-311+G(3df,2p)//BH&HLYP/6-311+G(3df,2p) levels theory. For both H direct Cl-abstraction channels take place via lowest barriers; for HO barrier are indirect H-abstraction HO(x) (x = 1, 2) long-lived reaction intermediates. rate constants low calculated in temperature range 200-3000 K...