A5008248697- Advanced Chemical Physics Studies
- Fullerene Chemistry and Applications
- Cultural Heritage Materials Analysis
- Astrophysics and Star Formation Studies
- Boron and Carbon Nanomaterials Research
- Atomic and Molecular Physics
- Archaeology and ancient environmental studies
- Astro and Planetary Science
- Advanced materials and composites
- Diamond and Carbon-based Materials Research
- Mineralogy and Gemology Studies
- Metal and Thin Film Mechanics
University of Bucharest
2023
The encapsulation of hydrogen within fullerene/fullerane cages offers a promising avenue for studying high pressure dynamics. Through ab initio molecular dynamics simulations, we investigate the behavior system consisting atoms enclosed in \ch{C20H20} dodecahedrane. Our findings reveal significant structural and dynamical changes as cage undergoes compression, corresponding to radial symmetric vibration. We analyze geometric, energetic, thermodynamic parameters, highlighting correlations...
The encapsulation of He inside C20H20 cage has been investigated in the framework molecular dynamics for incident atom energy a range close to threshold value, corresponding projectile passing through pentagonal carbon ring. entrance into dodecahedrane is analyzed terms static and dynamic potential barriers. details helium capture box revealed by using geometric energetic parameters, being associated with response atomic configuration near collision site on cage. transferred from...
The central collision between a neon atom and dodecahedrane cage has been investigated within the framework of ab initio Hartree-Fock molecular dynamics simulations for various initial velocities incident atom. Four scenarios regarding interaction's outcome have identified. A reaction channel involving encapsulation projectile inside studied simulation time 4.8 ps. analysis is focused on: rate energy exchange Ne C20H20, mechanical oscillation frequencies cage, also, on frequency with which...
A new method for the synthesis and deposition of tungsten oxide nanopowders directly on surface a carbon-fiber-reinforced polymer composite (CFRP) is presented. The CFRP was chosen because this material has very good thermal mechanical properties chemical resistance. Also, CFRPs have low melting points are transparent under ionized radiation. based direct interaction between high-power-density microwaves metallic wires to generate high-temperature plasma in an oxygen-containing atmosphere,...