Carbon-doped metal oxide interfacial nanofilms for ultrafast and precise separation of molecules
Membranes with molecular-sized, high-density nanopores, which are stable under
industrially relevant conditions, are needed to decrease energy consumption for …
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 …
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 …
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
The study investigated the bias-induced oxidation through ReaxFF molecular dynamics
simulations in order to bridge the knowledge gaps in the understanding of physical …
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 …
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 …
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 …
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
A deep understanding of surface catalysis recombination characteristics is significant for
accurately predicting the aeroheating between hypersonic non-equilibrium flow and thermal …
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
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 …
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
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 …
promising methods due to its high reproducibility, low cost and ability to manufacture nano …