We are excited to share our latest research, titled “Investigation of the effect of electrostatic fields and iron nanoparticles on hydrogen-oxygen combustion“! In this study, led by Emin Saridede, we investigate the combustion of hydrogen–oxygen systems with iron nanoparticles and external electrostatic fields using reactive molecular dynamics simulations with the ReaxFF force field. The present results provide new insights for the development of clean combustion technologies with enhanced control over the reactive process enabled by external electrostatic fields and iron nanoparticles.
Read more at https://doi.org/10.1016/j.proci.2024.105769
Tag: Electric fields
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New paper published in the Proceedings of the Combustion Institute
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New paper published in the Journal of Physical Chemistry C
We are pleased to share our latest research led by Zhaoran Zhu, titled “Effect of Electric Fields on the Decomposition of Phosphate Esters“, published in The Journal of Physical Chemistry C. We use nonequilibrium molecular dynamics (NEMD) simulations to study the decomposition of tri-n-butyl phosphate (TNBP) molecules nanoconfined between ferrous surfaces (iron and iron oxide) under electrostatic fields. Understanding how electric fields affect phosphate ester decomposition into protective films is crucial for applications such as lubricants for electric vehicles and wind turbines.
Read more at https://doi.org/10.1021/acs.jpcc.4c04412 -
New paper published in the Journal of Physical Chemistry C
Exciting news! Our work, providing new fundamental insights into the influence of external electric fields on the oxidation mechanism of iron nanoparticles, has been published in the Journal of Physical Chemistry C.
Read more at https://doi.org/10.1021/acs.jpcc.4c00722 -
New paper published in the Journal of Chemical Physics
Exciting news! Our study, “Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics“, has been published in the Journal of Chemical Physics. I am grateful to Aditya Lele, Adri van Duin, and my supervisor Andrea Giusti for their guidance and support throughout this project.
Read more at https://doi.org/10.1063/5.0134785 -
New paper published in the Proceedings of the Combustion Institute
In this work, we examine the use of iron nanoparticles as additives and external electric fields as reagents in hydrocarbon combustion. Electric fields can also be used for the synthesis of chemically tailored nanoparticles. The paper can be found in the Proceedings of the Combustion Institute.
Read more at https://doi.org/10.1016/j.proci.2022.07.003 -
New paper published in the Journal of Physical Chemistry A
Our paper on the assessment of different methods for molecular dynamics simulations of electrostatic field effects on hydrocarbon combustion has been published in the Journal of Physical Chemistry A!
Read more at https://doi.org/10.1021/acs.jpca.0c08040