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Length Absence of Spillover of Hydrogen Adsorbed on Small Palladium Clusters Anchored to Graphene Vacancies
(Elsevier, 2021-08-01)
Experimental evidence exists for the enhancement of the hydrogen storage capacity of porous carbons when these materials are doped with metal nanoparticles. One of the most studied dopants is palladium. Dissociation of the ...
Recyclable Epoxy Resin via Simultaneous Dual Permanent/Reversible Crosslinking Based on Diels-Alder Chemistry
(Wiley, 2021-09)
Taking advantage of the reversible Diels-Alder (DA) reaction, a simple strategy to obtain recyclable epoxy resins is presented. For this purpose, blends of furan-functionalized and nonfunctionalized epoxy resin are prepared. ...
Photoinduced desorption dynamics of CO from Pd(111): a neural network approach
(American Chemical Society, 2021-07-19)
[EN] Modeling the ultrafast photoinduced dynamics and
reactivity of adsorbates on metals requires including the effect of the
laser-excited electrons and, in many cases, also the effect of the highly
excited surface ...
Enhanced and Reusable Poly(hydroxy urethane)-Based Low Temperature Hot-Melt Adhesives
(American Chemical Society, 2022)
[EN] Poly(hydroxy urethane)s (PHUs) based on 5-membered cyclic carbonates have emerged as sustainable alternatives to conventional isocyanate-based polyurethanes. However, while from the point of view of sustainability ...
Disentangling Self-Atomic Motions in Polyisobutylene by Molecular Dynamics Simulations
(MDPI, 2021-02-23)
We present fully atomistic molecular dynamics simulations on polyisobutylene (PIB) in a wide temperature range above the glass transition. The cell is validated by direct comparison of magnitudes computed from the simulation ...
Insights on the Atmospheric-Pressure Plasma-Induced Free-Radical Polymerization of Allyl Ether Cyclic Carbonate Liquid Layers
(MDPI, 2021-08-25)
Plasma-induced free-radical polymerizations rely on the formation of radical species to initiate polymerization, leading to some extent of monomer fragmentation. In this work, the plasma-induced polymerization of an allyl ...
Experiment and Theory Clarify: Sc+ Receives One Oxygen Atom from SO2 to Form ScO+, which Proves to be a Catalyst for the Hidden Oxygen-Exchange with SO2
(Wiley, 2022-03-04)
[EN] Using Fourier-transform ion cyclotron resonance mass spectrometry, it was experimentally determined that Sc+ in the highly diluted gas phase reacts with SO2 to form ScO+ and SO. By O-18 labeling, ScO+ was shown to ...
Stars, combs and bottlebrushes of elastic single-chain nanoparticles
(Elsevier, 2022-10)
Hierarchical self-assembly of structural elements gives rise to superstructures often with outstanding properties when compared to individual elements, as first observed in nature. While folding of individual synthetic ...
Intra- vs Intermolecular Cross-Links in Poly(methyl methacrylate) Networks Containing Enamine Bonds
(American Chemical Society, 2022)
The molecular dynamics of a copolymer composed of methyl methacrylate (MMA) and (2-acetoacetoxy)ethyl methacrylate (AEMA) monomers and the influence on it of intra-to intermolecular cross-links of AEMA units with ethylenediamine ...
How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring**
(Wiley, 2021-11-02)
Large conjugated rings with persistent currents are novel promising structures in molecular-scale electronics. A six-porphyrin nanoring structure that allegedly sustained an aromatic ring current involving 78 pi electrons ...