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Charge delocalization in Z-isomers of (4α→6', 2α→O→1')-phenylflavans with R=H, OH and OCH3: Effects on bond dissociation enthalpies and ionization potentials
(Elsevier Science Inc., 2013-02)
The (2→O→1')-bridged 4-phenylflavans comprise an interesting structure, included in natural antioxidants such as simple and dimeric A-type proanthocyanidins, catechins and condensed tannins. This work concerns the analysis ...
Improved atomistic Monte Carlo models based on ab-initio -trained neural networks: Application to FeCu and FeCr alloys
(American Physical Society, 2017-06)
We significantly improve the physical models underlying atomistic Monte Carlo (MC) simulations, through the use of ab initio fitted high-dimensional neural network potentials (NNPs). In this way, we can incorporate energetics ...
Computational study of the hydrogen peroxide scavenging mechanism of allyl methyl disulfide, an antioxidant compound from garlic
(Springer, 2019-11)
Although many sulfur containing garlic compounds present antioxidant activity, little is known about molecular mechanisms through which these compounds react with reactive oxygen species. In this work, the reactivity and ...
Natural modes of the two-fluid model of two-phase flow
(American Institute of Physics, 2021-03)
A physically based method to derive well-posed instances of the two-fluid momentum transport equations from first principles is presented. The basic tools used in this endeavor are the variational principles of field theory, ...
Analysis of a styrene-divinylester copolymerization: Reaction heats, double bond conversions and average sequence lengths
(Elsevier, 2000-12)
A simple model, based on the free radical copolymerization theory of Mayo and Lewis, is developed to predict reaction heats, calorimetric and molar conversions and average sequence lengths, during the crosslinking reaction ...
Molecular mechanisms of interphase evolution in the liquid polystyrene-glassy poly(phenylene oxide) system
(American Chemical Society, 2009-05)
We report a diffusion study on a series of interphases formed between a polystyrene-rich (PS) liquid layer and a poly(phenylene oxide) (PPO) glassy matrix. Diffusion was promoted by annealing the polymer pair at several ...
Binding of Oxygen on Single-Atom Sites on Au/Pd(100) Alloys with High Gold Coverages
(American Chemical Society, 2021-05-03)
Oxygen adsorption was studied on a Au/Pd(100) single crystal as a model for single-atom-alloy catalysts since the surface contains isolated palladium atoms surrounded by gold at high gold coverages, and density functional ...
Fotoelectroquímica en sistemas nanoestructurados: una discusión desde sus límites naturalesPhotoelectrochemistry in nanostructured systems: a discussion from their natural limitations
(Pontificia Universidad Católica Del Ecuador, 2021-03)
Luego de reconocer que la respuesta fotoelectroquímica depende de la yuxtaposición de fenómenos de transferencia y de recombinación de las cargas fotogeneradas, y que dichos procesos representan límites naturales al ...
Faceted patterns and anomalous surface roughening driven by long-range temporally correlated noise
(American Physical Society, 2019-06)
We investigate Kardar-Parisi-Zhang (KPZ) surface growth in the presence of power-law temporally correlated noise. By means of extensive numerical simulations of models in the KPZ universality class we find that, as the ...
Cooling balloons with liquid nitrogen
(American Association of Physics Teachers, 2010-12)
We present an undergraduate level experiment in which the radius of a rubber balloon is measured as it is cooled with liquid nitrogen. For balloons filled with simple gases that condense at liquid nitrogen temperatures, ...