New paper published in the Journal of Physical Chemistry A
Our research study, led by Leon Thijs and titled “Effect of Fe–O ReaxFF on Liquid Iron Oxide Properties Derived from Reactive Molecular Dynamics”, was just published in the Journal of Physical Chemistry A! In this work, we investigate the influence of currently available reactive force fields (ReaxFFs) on a number of properties of the liquid…
New paper published in Combustion Science and Technology
We are excited to share our latest research, led by Majd Sayed Ahmad, titled “A Reactive Molecular Dynamics Investigation of Nanoparticle Interactions in Hydrocarbon Combustion”, published in Combustion Science and Technology! In this study, we investigate the role of nanomaterials in the consumption of hydrocarbon fuel vapor using reactive molecular dynamics. Findings confirm that the…
New paper published in Combustion and Flame
We are pleased to announce our latest research, led by Leon Thijs, where we investigate the thermal and mass accommodation coefficients (TAC and MAC, respectively) for the combination of iron(-oxide) and air using reactive molecular dynamics. The work has been published in Combustion and Flame.Read more at https://doi.org/10.1016/j.combustflame.2023.112871
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 Combustion and Flame
Our paper on the effects of electric fields on n-dodecane combustion using reactive Molecular Dynamics (MD) has been published in Combustion and Flame. This study provides fundamental understanding of the interactions between heavy hydrocarbons and electrostatic fields for the development of future hybrid thermal-electrical technologies.Read more at https://doi.org/10.1016/j.combustflame.2022.112238