A5065940196- Thermochemical Biomass Conversion Processes
- Coal and Its By-products
- Combustion and flame dynamics
- Advanced Combustion Engine Technologies
- Spectroscopy and Quantum Chemical Studies
- Thermal and Kinetic Analysis
- Advanced Chemical Physics Studies
- Coal Combustion and Slurry Processing
- Graphene research and applications
- Lignin and Wood Chemistry
- Coal Properties and Utilization
- Signaling Pathways in Disease
- Fiber-reinforced polymer composites
- Quantum Information and Cryptography
- Supercapacitor Materials and Fabrication
- Cardiac Fibrosis and Remodeling
- Cardiac electrophysiology and arrhythmias
- Catalysis and Hydrodesulfurization Studies
- Iron and Steelmaking Processes
- Surface Modification and Superhydrophobicity
- Catalysts for Methane Reforming
- Rocket and propulsion systems research
- Radiative Heat Transfer Studies
- Electrowetting and Microfluidic Technologies
- Quantum optics and atomic interactions
Jilin University
2022-2024
State Key Laboratory of Superhard Materials
2022-2024
Harbin Institute of Technology
2016-2023
Heilongjiang University of Science and Technology
2023
Zhaoqing University
2023
University of Minnesota
2019-2020
China Medical University
2020
Direct dynamics by mixed quantum-classical nonadiabatic methods is an important tool for understanding processes involving multiple electronic states. Very often, the computational bottleneck of such direct simulation comes from structure theory. For example, at every time step a trajectory, requires potential energy surfaces, their gradients, and matrix elements coupling surfaces. The need couplings can be alleviated employing derivatives wave functions, which evaluated overlaps functions...
In this paper, the chemical structures of coal and three types biomass were investigated by Fourier transform infrared spectroscopy. To evaluate effects blending ratio, heating rate, type on co-pyrolysis behaviors, pyrolysis behaviors coal, biomass, coal–biomass blends studied through nonisothermal thermogravimetric analysis. The results expose that is rich in aromatic C═C, however O–H group C–O group. For main functional groups same, but relative content them different. During processes...
It has been recommended that the best representation to use for trajectory surface hopping (TSH) calculations is fully adiabatic basis in which Hamiltonian diagonal. Simulations of intersystem crossing processes with conventional TSH methods require an explicit computation nonadiabatic coupling vectors (NACs) molecular-Coulomb-Hamiltonian (MCH) basis, also called spin-orbit-free order compute gradient (also diagonal representation). This requirement destroys some advantages overlap-based...
The many-body GW approximation, especially the G0W0 method, has been widely used for condensed matter and molecules to calculate quasiparticle energies ionization, electron attachment, band gaps. Because calculations are well-known have a strong dependence on orbitals, goal of present work is provide guidance choice density functional generate orbitals recommend that gives most broadly accurate results. We systematically investigated 100 8 crystals by considering obtained with diverse set...
The photoinduced ring-opening reaction of 1,3-cyclohexadiene to produce 1,3,5-hexatriene is a classic electrocyclic and also prototype for many reactions biological synthetic importance. Here, we simulate the ultrafast nonadiabatic dynamics in manifold three lowest valence electronic states by using extended multistate complete-active-space second-order perturbation theory (XMS-CASPT2) combined with curvature-driven coherent switching decay mixing (κCSDM) dynamical method. We obtain an...
The cogasification reactivity of Shenmu bituminous coal (SM) char and corn straw (CS) in CO2 was evaluated by a fixed-bed/fluidized-bed reactor mass spectrometry. effects blend ratio, gasification temperature, CS volatiles on the were characterized synergistic index. results show that interaction with low temperature ratio changed from inhibition to promotion increasing conversion. increase can weaken enhance synergy. Furthermore, volatile–potassium (K) could promote reaction, effect...
To understand the mechanism underlying regression of cardiac hypertrophy, we investigated pathological changes after isoproterenol (ISO) withdrawal in ISO-induced cardiomyopathy models rats and neonatal cardiomyocytes. Cardiac hypertrophy was induced by two weeks ISO administration; however, did not regress three natural maintenance administration withdrawn (ISO-wdr group). The remaining ISO-wdr group accompanied a sustained increase level phosphorylated Ca2+/calmodulin-dependent protein...
Physicochemical properties (i.e., morphological variation, functional groups, and carbon structure change) alkali alkaline earth metal retention of chars during coal corn stalks (CS) copyrolysis were investigated in this research. The char samples obtained at the temperature ranging from 400 to 1000 °C intervals 100 under argon atmosphere by a horizontal furnace. results indicate that synergistic effects on yields are slight or even negligible. presence CS promotes formation plastic mass...
Arc in vacuum is one of the important methods used to prepare carbon materials. However, use increases cost arc method. This paper introduces an discharge device working at atmospheric pressure. The current-limiting resistor, capacitor and inductor make gentle. electrode temperature can be adjusted from 2040 K 3673 K. Carbon nanofibres were prepared 3645 by using this device.
The influences of active alkali and alkaline earth metals (Ac-AAEMs) on the physicochemical properties chars during co-pyrolysis-gasification coupling were studied in this paper. mixed samples obtained according to four mixing ways: original coal corn stovers (OSM+OCS), pickling (PSM+OCS), (OSM+PCS), (PSM+PCS). Ac-AAEMs OSM (Ac-AAEMs-OSM), OCS (Ac-AAEMs-OCS), OSM+OCS (Ac-AAEMs-blends) pore structures gasification characterized by IOSM, IOCS, IOSM+OCS, respectively. results showed that...