A5101839983- Advanced Combustion Engine Technologies
- Advanced battery technologies research
- Electrocatalysts for Energy Conversion
- Advanced Chemical Physics Studies
- Photochemistry and Electron Transfer Studies
- Fuel Cells and Related Materials
- Catalytic Processes in Materials Science
- Thermochemical Biomass Conversion Processes
- Atmospheric chemistry and aerosols
- Heat transfer and supercritical fluids
- Spectroscopy and Quantum Chemical Studies
- Catalysis and Oxidation Reactions
- Combustion and flame dynamics
- Molecular Sensors and Ion Detection
- Organic Light-Emitting Diodes Research
- Luminescence and Fluorescent Materials
- Laser-Matter Interactions and Applications
- Free Radicals and Antioxidants
- Photoreceptor and optogenetics research
- Supercapacitor Materials and Fabrication
- Zeolite Catalysis and Synthesis
- Quantum, superfluid, helium dynamics
- Coal Combustion and Slurry Processing
- Advanced Fluorescence Microscopy Techniques
- Neutrophil, Myeloperoxidase and Oxidative Mechanisms
Dalian Institute of Chemical Physics
2012-2023
Chinese Academy of Sciences
2012-2023
Northwest Normal University
2022-2023
Ministry of Education of the People's Republic of China
2022-2023
State Key Laboratory of Molecular Reaction Dynamics
2013-2018
Henan Normal University
2008-2010
n-Heptane is the most important straight chain paraffin in fossil-fuel industry. In this work, pyrolysis of n-heptane at high temperature investigated by a series ReaxFF based reactive molecular dynamic simulations. The correlated intermediate reactions, product/intermediate distributions, and corresponding kinetics behaviors are systematically analyzed atomistic level. results indicate that entire process radical-dominated. unimolecular dissociation main pathway decomposition. Initiation...
The time-dependent density functional theory method was performed to investigate the electronically excited states of hydrogen-bonded complex formed by coumarin 102 (C102) chromophore and hydrogen-donating aniline solvent. At same time, electronic excited-state hydrogen-bonding dynamics for photoexcited C102 in solution also reconsidered. We demonstrated that intermolecular hydrogen bond C═O···H—N between molecules is significantly strengthened upon photoexcitation, since calculated energy...
Abstract N‐protonation for numerous fluorophores is widely known as an efficient switch the fluorescence turn‐on/off in acidic conditions, which has been applied various scenarios that involve pH monitoring. Yet universal mechanism regulation through still elusive. Herein, excited state deactivation processes are systematically investigated a series of nitrogen‐containing fluorescent probes theoretical approaches. Two types mechanisms complex phenomena by concluded: one transition to ππ*...
Abstract The geometric structures and infrared (IR) spectra in the electronically excited state of a novel doubly hydrogen‐bonded complex formed by fluorenone alcohols, which has been observed IR experimental study, are investigated time‐dependent density functional theory (TDDFT) method. both ground S 1 this FN‐2MeOH calculated using DFT TDDFT methods, respectively. Two intermolecular hydrogen bonds between FN methanol molecules complex. Moreover, formation second bond can make first become...
As a special fluorescence phenomenon, double has been widely developed and applied in various fields. Nevertheless, most of the research on emission channels focuses first excited state, while how to control channel through upper state is relatively under-explored. Here, we use time-dependent density functional theory method consider 2-(2'-hydroxyphenyl) benzoxazole (HBO) derivative system as an example study effect states fluorescence. According calculation results, new mechanism for dual...
Reactive force field (Reaxff) is a powerful method, which employs bond order/bond length formulism to describe breaking and reformation. In this work, modification the order formula was made Reaxff parameters were re-optimized. The underlying idea of these modifications improve energy gradient. Better agreements dissociation potential curves with quantum mechanical obtained on basis aforementioned changes. simulation carried out gain understandings iso-octane pyrolysis. apparent rate...
Boron–dipyrromethene derivatives (BODIPYs) are a category of molecules with excellent photophysical properties and can be applied to various fields. This work investigates the fluorescent two azomethine–BODIPY dyads in different solvents based on time-dependent density functional theory (TD-DFT) method. The potential energy curves (PECs) show that polar protic solvent enhanced π-conjugation effect lower proton-transfer (PT) barriers, causing main configuration NA-BODIPY methanol keto form,...
Flower-like Co3Ni1B nanosheets based on a reduced graphene oxide electrocatalyst exhibit better OER performance than commercial RuO 2 .
The time-dependent quantum wave packet method is used to investigate the dynamics for Li2 molecule, and time-resolved photoelectron spectra (TRPES) of molecule are calculated. At short delay time, particular phenomenon TRPES with four peaks qualitatively interpreted in a dressed state picture by analyzing motion on light-induced potential (LIP). significant difference electronic structure between inner outer turning points has an impact TRPES. control first excited initial discussed.
n-Heptane is the most important straight chain paraffin in fossil-fuel industry. In this work, pyrolysis behavior of n-heptane at high temperature investigated by a series ReaxFF based reactive molecular dynamics simulations. Temperature effects on and related products distributions have been detailedly analyzed. The simulation results indicate that effect characterized stages. High can accelerate decomposition n-heptane, but influence becomes small after it reaches certain level. According...