Molecular engineering of interphases in polymer/carbon nanotube composites to reach the limits of mechanical performance
C Pramanik, D Nepal, M Nathanson… - … Science and Technology, 2018 - Elsevier
After more than 50 years of development, carbon fiber composites exhibit an order of
magnitude higher specific strength as compared to structural metals such as steel. However …
magnitude higher specific strength as compared to structural metals such as steel. However …
Carbon nanotube dispersion in solvents and polymer solutions: mechanisms, assembly, and preferences
Debundling and dispersion of carbon nanotubes (CNTs) in polymer solutions play a major
role in the preparation of carbon nanofibers due to early effects on interfacial ordering and …
role in the preparation of carbon nanofibers due to early effects on interfacial ordering and …
Structure, Properties, and Applications of Silica Nanoparticles: Recent Theoretical Modeling Advances, Challenges, and Future Directions
B McLean, I Yarovsky - Small, 2024 - Wiley Online Library
Silica nanoparticles (SNPs), one of the most widely researched materials in modern science,
are now commonly exploited in surface coatings, biomedicine, catalysis, and engineering of …
are now commonly exploited in surface coatings, biomedicine, catalysis, and engineering of …
Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials
The earlier integration of validated Lennard–Jones (LJ) potentials for 8 fcc metals into
materials and biomolecular force fields has advanced multiple research fields, for example …
materials and biomolecular force fields has advanced multiple research fields, for example …
Exploration of pull–push effect for novel photovoltaic dyes with A–π–D design: a DFT/TD-DFT investigation
AU Hassan, SH Sumrra - Journal of Fluorescence, 2022 - Springer
The π-rich versus π-poor units in 4, 6-di (thiophen-2-yl) pyrimidine (DTB) alternating the π-
backbone of solar cells dyes have been extended with a push–pull technique to lower their …
backbone of solar cells dyes have been extended with a push–pull technique to lower their …
Prediction of the interfacial properties of high-performance polymers and flattened CNT-reinforced composites using molecular dynamics
The next generation of ultrahigh-strength composites for structural components of vehicles
for manned missions to deep space will likely incorporate flattened carbon nanotubes …
for manned missions to deep space will likely incorporate flattened carbon nanotubes …
Interfacial characteristics between flattened CNT stacks and polyimides: A molecular dynamics study
New fabrication methods for carbon nanotube (CNT) networks have been reported,
producing self-assembled stacks of flattened CNTs (flCNTs), which could potentially be …
producing self-assembled stacks of flattened CNTs (flCNTs), which could potentially be …
Mechanism of molecular interaction of acrylate-polyethylene glycol acrylate copolymers with calcium silicate hydrate surfaces
Obtaining insights into the adsorption and assembly of polyelectrolytes on chemically
variable calcium silicate hydrate (CSH) surfaces at the atomic scale has been a …
variable calcium silicate hydrate (CSH) surfaces at the atomic scale has been a …
Structure-based screening of sp2 hybridized small donor bridges as donor: acceptor switches for optical and photovoltaic applications: DFT way
AU Hassan, SH Sumrra - Journal of Molecular Modeling, 2024 - Springer
Context This research aims to investigate the potential of pyrazine-based small donor
moieties as donor–acceptor switches for optical and photovoltaic applications. The designed …
moieties as donor–acceptor switches for optical and photovoltaic applications. The designed …
ReaxFF reactive force field study of polymerization of a polymer matrix in a carbon nanotube-composite system
Human transport to Mars and deep-space explorations demand the development of new
materials with extraordinarily high performance-to-mass ratios. Promising candidates to fulfill …
materials with extraordinarily high performance-to-mass ratios. Promising candidates to fulfill …