Tuning the reactivity of Ni/MoS2 membrane for efficient methane pyrolysis and hydrogen production: a multi-scale study

W Zhou, W Zhou, H Qiu, D Li, Y Zhang… - Energy Conversion and …, 2023 - Elsevier
This study investigates the performance of a Ni-coated MoS 2 membrane for catalysis and
separation in the methane pyrolysis process. Bifunctional membranes provide a low-energy …

DeepCV: A deep learning framework for blind search of collective variables in expanded configurational space

R Ketkaew, S Luber - Journal of Chemical Information and …, 2022 - ACS Publications
We present Deep learning for Collective Variables (DeepCV), a computer code that provides
an efficient and customizable implementation of the deep autoencoder neural network …

Inhibition mechanism of electric field on polycyclic aromatic hydrocarbon formation during n-decane pyrolysis: A ReaxFF MD and DFT study

W Zhou, X Zhang, W Zhou, L Yang, Z Jia - Journal of the Energy Institute, 2022 - Elsevier
Polycyclic aromatic hydrocarbon (PAH) is the soot precursor in hydrocarbon fuel pyrolysis
process, which results in serious combustion and environmental issues. This work …

Impact of chemical and physical properties of organic solvents on the gas and hydrogen formation during laser synthesis of gold nanoparticles

T Fromme, LK Tintrop, S Reichenberger… - …, 2023 - Wiley Online Library
Laser ablation in liquids has been established as a scalable preparation method of
nanoparticles for various applications. Particularly for materials prone to oxidation, it is …

Experimental and kinetic modeling study on high-temperature autoignition of cyclohexene

J Liang, F Li, S Cao, X Li, R He, MX Jia, QD Wang - ACS omega, 2022 - ACS Publications
Cyclohexene is an important intermediate during the oxidation of cycloalkanes, which
comprise a significant portion of real fuels. Thus, experimental data sets and kinetic models …

The impact of cyclic fuels on the formation and structure of soot

M Salamanca, ML Botero, JW Martin, JAH Dreyer… - Combustion and …, 2020 - Elsevier
This paper investigates the impact of cyclic fuels on the nanostructure, nucleation and
overall production of soot in an n-heptane (C 7 H 16) laminar coflow diffusion flame. The …

Synergistic effects in toluene/C3H4 isomers co-pyrolysis: Formation of indene and naphthalene

Z Liu, X Fan, H Chen, J Yang, L Zhao, CK Law… - Proceedings of the …, 2023 - Elsevier
A combination of experimental and kinetic modeling study is performed to explore
synergistic effects between toluene and C 3 H 4 isomers on the formation of polycyclic …

Experimental and numerical study of soot formation in laminar n-butylcyclohexane and n-butylbenzene diffusion flames at elevated pressures

Z Lyu, T Yan, Y Qian, L Cen, D Zhou, X Lu - Combustion and Flame, 2024 - Elsevier
The soot formation characteristics of laminar nitrogen-diluted n-butylcyclohexane and n-
butylbenzene diffusion flames were experimentally and numerically investigated at …

[HTML][HTML] A comparative study of the sooting tendencies of various C5–C8 alkanes, alkenes and cycloalkanes in counterflow diffusion flames

L Xu, F Yan, Y Wang - Applications in Energy and Combustion Science, 2020 - Elsevier
In this work, sooting tendencies of various vaporized C 5-C 8 alkanes, alkenes, cycloalkanes
were investigated in a counterflow diffusion flame (CDF) configuration. Mie scattering and …

Correlation in quantum chemical calculation and its effect on the uncertainty of theoretically predicted rate coefficients and branching ratios

C Huang, Z Zhou, B Yang, F Zhang - Combustion and Flame, 2022 - Elsevier
The transition state theory (TST) and RRKM/master equation (ME) method have been well
acknowledged in developing combustion models. Uncertainties in input parameters, such as …