On the mechanical properties of novamene: A fully atomistic molecular dynamics and DFT investigation
Sign Up to like & getrecommendations! Published in 2018 at "Carbon"
DOI: 10.1016/j.carbon.2018.07.038
Abstract: We have investigated through fully atomistic reactive molecular dynamics and DFT simulations, the mechanical properties and fracture dynamics of novamene, a new 3D carbon allotrope structure recently proposed. Our results showed that novamene is an… read more here.
Keywords: dynamics dft; molecular dynamics; mechanical properties; fully atomistic ... See more keywords
Polyfuran-based chemical sensors: Identification of promising derivatives via DFT calculations and fully atomistic reactive molecular dynamics
Sign Up to like & getrecommendations! Published in 2020 at "European Polymer Journal"
DOI: 10.1016/j.eurpolymj.2020.110085
Abstract: Abstract Organic polymers are promising materials for the design of active layers of chemical sensors. In this context, polyfuran (PF) derivatives have not been largely investigated, mainly due to stability problems and poorer electrical properties.… read more here.
Keywords: reactive molecular; atomistic reactive; molecular dynamics; chemical sensors ... See more keywords
Fully Atomistic Molecular Dynamics Simulation of a TIPS-Pentacene:Polystyrene Mixed Film Obtained via the Solution Process
Sign Up to like & getrecommendations! Published in 2023 at "Nanomaterials"
DOI: 10.3390/nano13020312
Abstract: Organic thin-film transistors using small-molecule semiconductor materials such as 6,13-bis(triisopropylsilylethynyl)pentacene (TIPS-P) have been recently studied for the production of flexible and printed electronic devices. Blending a semiconductor with an insulating polymer, such as polystyrene, is… read more here.
Keywords: fully atomistic; molecular dynamics; atomistic molecular; film ... See more keywords