Graphullerene: A Fully Atomistic Analysis of the Tensile Characteristics Under Temperature Variation
Sign Up to like & getrecommendations! Published in 2024 at "Advanced Engineering Materials"
DOI: 10.1002/adem.202301128
Abstract: Based on the molecular dynamics simulations, mechanical properties of the most recently synthesized covalent fullerene network, i.e., graphullerene sheet, under uniaxial tension, are determined. These properties include Young's modulus, ultimate stress, failure strain, tensile toughness,… read more here.
Keywords: temperature; atomistic analysis; analysis tensile; graphullerene fully ... See more keywords
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
Modelling Across Multiple Scales to Design Biopolymer Membranes for Sustainable Gas Separations: 2-Multiscale Approach
Sign Up to like & getrecommendations! Published in 2024 at "Polymers"
DOI: 10.3390/polym16192776
Abstract: The majority of materials used for membrane-based separation of gas mixtures are non-renewable and non-biodegradable, and the assessment of alternative bio-based polymers requires expensive and time-consuming experimental campaigns. This effort can be reduced by adopting… read more here.
Keywords: co2 ch4; experimental data; gas; modelling across ... See more keywords