5 papers
A ReaxFF-based thermomechanical analysis of N-carbophenes: phase-change, thermal expansion, and high temperature synthesis pathway
Chad E. Junkermeier, Kat Lavarez, R. Martin Adra +6
N-carbophenes are a class of two-dimensional covalent organic frameworks with potential for solid-state gas storage and as 2D topological materials. Previous studies have demonstra…
Surface segregation of liquid metal plasma-facing component alloys: A ReaxFF investigation
Md Adnan Mahathir Munshi, Abdul Aziz Shuvo, Mike Kotschenreuther +2
Engineering liquid metal alloys offers a transformative pathway for plasma-facing components (PFC) by enabling chemically tailored surfaces that can simultaneously optimize plasma-…
Epitaxial formation of ultrathin HfO2 on graphene by sequential oxidation
Zhenjing Liu, Qian Mao, Varun Kamboj +6
We demonstrate the formation of epitaxial, ultrathin hafnia (HfO2) on graphene. Monoclinic hafnia (m-HfO2) forms as the end of a series of sequential oxidation reactions. Starting…
Surface Orientation-dependent Corrosion Behavior of NiCr Alloys in Molten FLiNaK Salt
Hamdy Arkoub, Daniel Flynn, Adri C. T. van Duin +1
The corrosion behavior of NiCr alloys in molten FLiNaK salt is governed by complex Cr-F chemical interactions, necessitating a fundamental understanding for enhancing alloy perform…
Critical nanoparticle formation in iron combustion: single particle experiments with in-situ multi-parameter diagnostics aided by multi-scale simulations
Tao Li, Bich-Diep Nguyen, Yawei Gao +6
The formation of iron oxide nanoparticles (NPs) presents challenges such as efficiency losses and fine dust emissions in practical iron combustion systems, highlighting the need fo…