A5100660492- Catalytic Processes in Materials Science
- Machine Learning in Materials Science
- Free Radicals and Antioxidants
- Catalysis and Oxidation Reactions
- Advanced Chemical Physics Studies
- Supercapacitor Materials and Fabrication
- Luminescence Properties of Advanced Materials
- Advanced battery technologies research
- Industrial Gas Emission Control
- Perovskite Materials and Applications
- Microbial Metabolic Engineering and Bioproduction
- Polyoxometalates: Synthesis and Applications
- Advancements in Battery Materials
- Heat transfer and supercritical fluids
- Electromagnetic wave absorption materials
- Thermochemical Biomass Conversion Processes
- Advanced Combustion Engine Technologies
- Advanced Antenna and Metasurface Technologies
- Ammonia Synthesis and Nitrogen Reduction
- Corrosion Behavior and Inhibition
- Magnesium Alloys: Properties and Applications
- Chemical Thermodynamics and Molecular Structure
- Advanced Photocatalysis Techniques
- Computational Drug Discovery Methods
- X-ray Diffraction in Crystallography
Henan University of Science and Technology
2023-2025
Luoyang Institute of Science and Technology
2023-2025
Xi'an Jiaotong University
2025
Central South University
2024
Massachusetts Institute of Technology
2016-2024
Changshu Institute of Technology
2023-2024
Wuhan University of Technology
2024
Shandong University of Science and Technology
2023-2024
Anhui University
2019-2022
Zhejiang University
2021
In chemical kinetics research, kinetic models containing hundreds of species and tens thousands elementary reactions are commonly used to understand predict the behavior reactive systems. Reaction Mechanism Generator (RMG) is a software suite developed automatically generate such by incorporating extrapolating from database known thermochemical parameters. Here, we present recent version 3 release RMG highlight improvements since previously published description v1.0. Most notably, can now...
The Reaction Mechanism Generator (RMG) database for chemical property prediction is presented. RMG consists of curated datasets and estimators accurately predicting the parameters necessary constructing a wide variety kinetic mechanisms. These are mostly published enable thermodynamics, kinetics, solvation effects, transport properties. For thermochemistry prediction, contains 45 libraries thermochemical with combination 4564 entries group additivity scheme 9 types corrections including...
Abstract Due to the slow dynamics of mass and charge transfer at Zn|electrolyte interface, stable operation Zn–air batteries (ZABs) is challenging, especially low temperature. Herein, inspired by cell membrane, a hydrophilic‐hydrophobic dual modulated interface constructed. This amphiphilic design enables quasi‐solid‐state (QSS) ZABs display long‐term cyclability 180 h@50 mA cm −2 25 °C. Moreover, record‐long time 173 h@4 −60 °C also achieved, which almost threefolds untreated QSS ZABs....
The advancement of machine learning and the availability large-scale reaction datasets have accelerated development data-driven models for computer-aided synthesis planning (CASP) in past decade. Here, we detail newest version ASKCOS, an open source software suite that makes available several research advances a freely available, practical tool. Four one-step retrosynthesis form basis both interactive automatic modes. Retrosynthetic is complemented by other modules feasibility assessment...
Synthesis planning programs trained on chemical reaction data can design efficient routes to new molecules of interest, but are limited in their ability leverage rare transformations. This challenge is acute for enzymatic reactions, which valuable due selectivity and sustainability few number. We report a retrosynthetic search algorithm using two neural network models retrosynthesis-one covering 7984 transformations one 163,723 synthetic transformations-that balances the exploration...
The development of efficient electromagnetic wave (EMW) absorbing materials relies on rational microstructures and loss mechanisms. This study innovatively proposes a design strategy based micronano structural regulation─heterogeneous interface construction─synergistic optimization fabricates MoC@NiCo layered double hydroxide (LDH) composite material with 3D chrysanthemum-like morphology. petal-like microstructure enhances the multiple reflection scattering effects incident EMWs, while...
Abstract The open‐source statistical mechanics software described here, Arkane–Automated Reaction Kinetics and Network Exploration–facilitates computations of thermodynamic properties chemical species, high‐pressure limit reaction rate coefficients, pressure‐dependent coefficient over multi‐well molecular potential energy surfaces (PES) including the effects collisional transfer on phenomenological kinetics. Arkane can use estimates to fill in information for molecules or reactions where...
In chemical kinetics research, kinetic models containing hundreds of species and tens thousands elementary reactions are commonly used to understand predict the behavior reactive systems. Reaction Mechanism Generator (RMG) is a software suite developed automatically generate such by incorporating extrapolating from database known thermochemical parameters. Here, we present recent version 3 release RMG highlight improvements since previously published description v1.0. One important change...
Abstract Exfoliation corrosion (EFC) on extruded Mg-4Li-1Ca alloys as bone implant materials has not been reported. This study aimed to elucidate the degradation mechanism of a type-exfoliation occurred an alloy under interaction glucose (Glu) and bovine serum albumin (BSA) in Hank’s solution. The microstructure, chemical composition, texture, stress distribution Volta potential maps were characterized using metallographic microscopy, scanning electron microscopy backscattered diffraction,...
With the rise in production of natural gas, there is increased interest homogeneous partial oxidation (POX) to convert methane syngas (CO + H2), ethene (C2H4) and acetylene (C2H2). In POX, polycyclic aromatic hydrocarbons (PAH) are important undesired byproducts. To improve productivity such POX processes, it necessary have an accurate chemical mechanism for methane-rich combustion including PAH. A new was created capture chemistry from C0 C12, incorporating information derived recent...
Fuel microchannels for regenerative cooling are receiving increasing attention in advanced aviation technologies. Those allow heat integration between the endothermic cracking of jet fuels and their subsequent combustion. In this work, a detailed elementary-step kinetic model is developed to gain insights into chemistry Jet A surrogate (n-dodecane, isooctane, n-propyl benzene, 1,3,5-trimethylbenzene), which allows further optimization those dedicated procedure described automated generation...
The automated Reaction Mechanism Generator (RMG), using rate parameters derived from ab initio CCSD(T) calculations, is used to build reaction networks for the thermal decomposition of di-tert-butyl sulfide. Simulation results were compared with data pyrolysis experiments and without addition a cyclohexene inhibitor. Purely free-radical chemistry did not properly explain reactivity sulfide, as previous experimental work showed that sulfide decomposed via first-order kinetics in presence...
Abstract Uncertainty analysis is a useful tool for inspecting and improving detailed kinetic mechanisms because it can identify the greatest sources of model output error. Owing to very nonlinear relationship between thermodynamic parameters computed concentrations, predictions be extremely sensitive uncertainties in some while other irrelevant. Error propagation becomes even more convoluted automatically generated models, where input are correlated through rate rules group values. Local...
Many important chemical kinetic systems require detailed models to resolve. These can involve thousands of species and hundreds reactions, making them difficult construct by hand. Modern automatic mechanism generation algorithms mostly be divided into two classes: rule rate based. Rule-based generators choose based on user defined constraints reaction classes. Rate-based generate a much larger set potentially reactions then which ones add running simulations deemed calculating the flux...