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37 papers · 1 filter
Pentagonal PdTe2 Monolayer for Sustainable Solar-driven Hydrogen Production
Narender Kumar, Shambhu Bhandari, Dario Alfè +2
This investigation demonstrates that the pentagonal PdTe (penta-PdTe) monolayer is a highly tunable two-dimensional (2D) photocatalyst, characterized by a bandgap of 1.87~e…
Photocatalytic Properties of Anisotropic -PtX (X= S, Se) and Janus -PtSSe monolayers
Pooja Jamdagni, Ashok Kumar, Sunita Srivastava +2
The highly efficient photocatalytic water splitting to produce clean energy requires novel semiconductor materials to achieve high solar-to-hydrogen energy conversion efficiency. H…
An Atomistic-based Finite Deformation Continuum Membrane Model for Monolayer Transition Metal Dichalcogenides
Upendra Yadav, Susanta Ghosh
A finite-deformation crystal-elasticity membrane model for Transition Metal Dichalcogenide (TMD) monolayers is presented. Monolayer TMDs are multi-atom-thick two-dimensional (2D) c…
Machine learning based prediction of the electronic structure of quasi-one-dimensional materials under strain
Shashank Pathrudkar, Hsuan Ming Yu, Susanta Ghosh +1
We present a machine learning based model that can predict the electronic structure of quasi-one-dimensional materials while they are subjected to deformation modes such as torsion…
Molecular Dynamics Study to Predict Thermo-Mechanical Properties of DGEBF/DETDA Epoxy as a Function of Crosslinking Density
Sagar Umesh Patil, Sagar P. Shah, Michael N. Olaya +3
Epoxy resins are used extensively in composite materials for a wide range of engineering applications, including structural components of aircraft and spacecraft. The processing of…
Molecular Dynamics Modeling of Epoxy Resins using the Reactive Interface Force Field
G. M. Odegard, S. U. Patil, P. Deshpande +5
Predictive computational modeling of polymer materials is necessary for the efficient design of composite materials and the corresponding processing methods. Molecular dynamics (MD…