2 papers
cond-mat.mtrl-sci2026
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…
cond-mat.mtrl-sci2023
Functionalized carbophenes as high-capacity versatile gas adsorbents: An ab initio study
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais +7
This study employs density functional theory (DFT) and density functional tight-binding theory (DFTB) to determine the adsorption properties of carbon dioxide (CO), methane (CH…