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 …

Carbon nanotube dispersion in solvents and polymer solutions: mechanisms, assembly, and preferences

C Pramanik, JR Gissinger, S Kumar, H Heinz - ACS nano, 2017 - ACS Publications
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 …

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 …

Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials

K Kanhaiya, S Kim, W Im, H Heinz - npj Computational Materials, 2021 - nature.com
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 …

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 …

Prediction of the interfacial properties of high-performance polymers and flattened CNT-reinforced composites using molecular dynamics

PP Deshpande, MS Radue, P Gaikwad, S Bamane… - Langmuir, 2021 - ACS Publications
The next generation of ultrahigh-strength composites for structural components of vehicles
for manned missions to deep space will likely incorporate flattened carbon nanotubes …

Interfacial characteristics between flattened CNT stacks and polyimides: A molecular dynamics study

SU Patil, MS Radue, WA Pisani, P Deshpande… - Computational Materials …, 2020 - Elsevier
New fabrication methods for carbon nanotube (CNT) networks have been reported,
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

T Jamil, A Javadi, H Heinz - Green Chemistry, 2020 - pubs.rsc.org
Obtaining insights into the adsorption and assembly of polyelectrolytes on chemically
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 …

ReaxFF reactive force field study of polymerization of a polymer matrix in a carbon nanotube-composite system

B Damirchi, M Radue, K Kanhaiya… - The Journal of …, 2020 - ACS Publications
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 …