Have you ever wondered whether charging a water or ice cluster with a plasma can change its shape? Or why ice particles in astrophysical plasmas are often elongated rather than spherical?
In our recent paper, we investigate how electrostatic stresses affect the structure of water and ice clusters in plasma environments! We develop a theoretical model and compare it with molecular dynamics simulations, finding perfect agreement! We also assess the commonly used conductivity assumption of ice using quantum mechanical calculations.
A special thank you to my supervisors, William Goddard and Paul Bellan, for their invaluable support on this project!
For more details, check out the full paper here:https://doi.org/10.1063/5.0270908
Tag: Molecular Dynamics
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New paper published in Physics of Plasmas
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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 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 use of nanomaterials is beneficial to accelerate the decomposition of fuel and that the combustion behavior of the selected hydrocarbon is strongly dependent on the type of nanomaterial used in combination with the base fuel.
Read more at https://doi.org/10.1080/00102202.2023.2240451 -
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 -
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