256 citations · 334 across the 7 of their papers we have counts for
8 papers
PolyGraphPy: A unified Python framework for atomistic simulation and machine learning-driven polymer design
João G. C. S. Duarte, Shruti Venkatram, Morgan Cencer +2
Polymers are indispensable materials with daily applications ranging from electronics to medicine, owing to their versatility, which can be tailored by adjusting their chemical com…
A Panoramic View of MXenes via a New Design Strategy
Noah Oyeniran, Oyshee Chowdhury, Chongze Hu +11
Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from…
Local ultra-densification of single-walled carbon nanotube films: modeling and experiment
Artem K. Grebenko, Grigorii Drozdov, Yuriy G. Gladush +15
Fabrication of nanostructured metasurfaces poses a significant technological and fundamental challenge. Despite developing novel systems that support reversible elongation and dist…
Phononic thermal transport along graphene grain boundaries
Zhen Tong, Alessandro Pecchia, ChiYung Yam +2
We reveal that phononic thermal transport in graphene is not immune to grain boundaries (GBs) aligned along the direction of the temperature gradient. Non-equilibrium molecular dyn…
Ultralow thermal conductivity in two-dimensional MoO
Zhen Tong, Traian Dumitrică, Thomas Frauenheim
Monolayer molybdenum trioxide (MoO) is an emerging two-dimensional (2D) material with high electrical conductivity. Using first-principles calculations and a Boltzmann transpor…
Densification of Single-Walled Carbon Nanotube Films: Mesoscopic Distinct Element Method Simulations and Experimental Validation
Grigorii Drozdov, Igor Ostanin, Hao Xu +10
Nanometer thin single-walled carbon nanotube (CNT) films collected from the aerosol chemical deposition reactors have gathered attention for their promising applications. Densifica…
Computational Study of Ultrathin CNT Films with the Scalable Mesoscopic Distinct Element Method
Igor Ostanin, Traian Dumitrică, Sebastian Eibl +1
In this work we present a computational study of the small strain mechanics of freestanding ultrathin CNT films under in-plane loading. The numerical modeling of the mechanics of r…
Breakdown of continuum mechanics for nanometer-wavelength rippling of graphene
Levente Tapaszto, Traian Dumitrica, Sung J. Kim +3
Understanding how the mechanical behavior of materials deviates at the nanoscale from the macroscopically established concepts is a key challenge of particular importance for graph…