Effect of confinement on structure, energy and vibrational spectra of (HF) , n = 1–4
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.136670
Abstract: Abstract Interaction energy, enthalpy and Gibbs free energy for (HF)n@C60, n = 1–4 were calculated using the density functional theoretic method (DFT(MN15)/aug-cc-pVTZ//aug-cc-pVDZ). The interaction energy was found to be −14.9 kcal/mol for HF@C60 and −5.1 kcal/mol for (HF)2@C60. The… read more here.
Keywords: confinement structure; structure energy; energy vibrational; structure ... See more keywords
Effect of Confinement on Solvent-Driven Infiltration of the Polymer into Nanoparticle Packings
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DOI: 10.1021/acs.macromol.0c01057
Abstract: Nanocomposite films containing a high volume fraction (>50 vol %) of nanoparticles (NPs) in a polymer matrix are promising for their functionality and use as structural coatings and also provide a ... read more here.
Keywords: driven infiltration; confinement solvent; infiltration polymer; polymer nanoparticle ... See more keywords
Structural and Conformational Properties of Poly(ethylene oxide)/Silica Nanocomposites: Effect of Confinement
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DOI: 10.1021/acs.macromol.7b00811
Abstract: The conformations of polymer chains in poly(ethylene oxide)/silica nanoparticles, PEO/SiO2, nanohybrids have been investigated through a combined approach that involves molecular dynamics (MD) simulations and attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) measurements. Systems… read more here.
Keywords: effect confinement; poly ethylene; oxide silica; ethylene oxide ... See more keywords