Carbon-doped metal oxide interfacial nanofilms for ultrafast and precise separation of molecules

B Sengupta, Q Dong, R Khadka, DK Behera, R Yang… - Science, 2023 - science.org
Membranes with molecular-sized, high-density nanopores, which are stable under
industrially relevant conditions, are needed to decrease energy consumption for …

[HTML][HTML] Experimental and MD simulation of 3-dodecyloxypropanamine and 3-tetradecyloxypropylamine adsorbed onto quartz (1 0 1) surface

Z Cheng, Y Zhu, Y Li, S Butt - International Journal of Mining Science and …, 2021 - Elsevier
In this paper, two surfactants, 3-dodecyloxypropanamine (DOPA) and 3-
tetradecyloxypropylamine (TOPA), were synthesized and used as collectors in the quartz …

Atomistic insights into formaldehyde (HCHO) high-temperature treatment and syngas production via ReaxFF MD simulations

Y Yang, R Kai, H Watanabe - Energy, 2024 - Elsevier
Formaldehyde (HCHO), typically known as an industrial waste gas, can be recycled to
generate syngas. Our study focuses on the high-temperature and high-pressure treatment of …

[HTML][HTML] Atomistic insights into bias-induced oxidation on passivated silicon surface through ReaxFF MD simulation

J Gao, X Luo, W Xie, Y Qin, RMM Hasan, P Fan - Applied Surface Science, 2023 - Elsevier
The study investigated the bias-induced oxidation through ReaxFF molecular dynamics
simulations in order to bridge the knowledge gaps in the understanding of physical …

Molecular dynamics simulation of the high-temperature pyrolysis of methylcyclohexane

Y Liu, J Ding, KL Han - Fuel, 2018 - Elsevier
To better understand the initiation and intermediate reaction mechanisms associated with
the high-temperature pyrolysis of methylcyclohexane (MCH), the dissociation of MCH is …

Development of the reactive force field and silicon dry/wet oxidation process modeling

J Noaki, S Numazawa, J Jeon, S Kochi - npj Computational Materials, 2023 - nature.com
We developed the Si/O/H reactive force field parameter set and applied to silicon dry/wet
oxidation process to understand the underlying physics of the thermal oxidation of the Si …

Atomic insights into the thermal runaway process of hydrogen peroxide and 1, 3, 5-trimethybenzene mixture: Combining ReaxFF MD and DFT methods

Y Qian, W Xu, JH Zhan, X Jia, F Zhang - Process Safety and Environmental …, 2021 - Elsevier
The explosive hazard of hydrogen peroxide (H 2 O 2) and organics mixtures had drawn
much attention, but the mechanism is still unclear. In this work, the atomic insights into the …

Sensitivity analysis of the catalysis recombination mechanism on nanoscale silica surfaces

L He, Z Cui, X Sun, J Zhao, D Wen - Nanomaterials, 2022 - mdpi.com
A deep understanding of surface catalysis recombination characteristics is significant for
accurately predicting the aeroheating between hypersonic non-equilibrium flow and thermal …

Oxide growth characteristics on Al (100),(110), and (111) surfaces: A chemo-mechanical evaluation

Y Kim, J Choi - Materials Today Communications, 2021 - Elsevier
The oxide growth mechanism on Al (100),(110) and (111) and the corresponding oxide film
properties were examined using all-atom molecular dynamics simulations. The growth …

ReaxFF molecular dynamics simulation study of nanoelectrode lithography oxidation process on silicon (100) surface

RMM Hasan, O Politano, X Luo - Applied Surface Science, 2019 - Elsevier
The nanoelectrode lithography has been strengthened in recent years as one of the most
promising methods due to its high reproducibility, low cost and ability to manufacture nano …