Unusually Chemoselective Photocyclization of 2-(Hydroxyimino)aldehydes to Cyclobutanol Oximes: Synthetic, Stereochemical, and Mechanistic Aspects.

Photocyclization of carbonyl compounds (known as the Norrish-Yang reaction) to yield cyclobutanols is, in general, accompanied by fragmentation reactions. The latter are predominant in the case of aldehydes so that secondary cyclobutanols are not considered accessible via the straightforward Norrish-Yang reaction. A noteworthy exception has been reported in our laboratory, where cyclobutanols bearing a secondary alcohol function were observed upon UV light irradiation of 2-(hydroxyimino)aldehydes (HIAs).

A Non-Isothermal Moving-Boundary Model for Continuous and Intermittent Drying of Pears.

A non-isothermal moving-boundary model for food dehydration, accounting for shrinkage and thermal effects, is proposed and applied to the analysis of intermittent dehydration in which air temperature, relative humidity, and velocity vary cyclically in time. The convection-diffusion heat transport equation, accounting for heat transfer, water evaporation, and shrinkage at the sample surface, is coupled to the convection-diffusion water transport equation. Volume shrinkage is not superimposed but predicted by the model through the introduction of a point-wise shrinkage velocity.

Modeling Retrograde Vitrification in the Polystyrene-Toluene System.

Atactic polystyrene, as reported in a recent contribution by our group, displays a marked change in glass transition when exposed to toluene vapor due to plasticization associated with vapor sorption within the polymer. The dependence of the glass transition temperature of the polymer-penetrant mixture on the pressure of toluene vapor is characterized by the so-called "retrograde vitrification" phenomenon, in that, at a constant pressure, a rubber to glass transition occurs by increasing the temperature. In this contribution, we have used a theoretical approach, based on the nonrandom lattice fluid thermodynamic model for the polymer-toluene mixture, to predict the state of this system, i.

A multiscale approach to triglycerides simulations: from atomistic to coarse-grained models and back.

The aim of this paper is to provide a simulation strategy to study the liquid-solid transition of triglycerides. The strategy is based on a multiscale approach. A coarse-grained model, parameterized on the basis of reference atomistic simulations, has been used to model the liquid-solid transition.

Development of a coarse-grained model for simulations of tridecanoin liquid-solid phase transitions.

Novel coarse-grained models for molecular dynamics of tridecanoin melts are here proposed as results of a coarse-graining step procedure. The procedure is implemented to develop three coarse-grained models of increasing number of particle types from two to four. Force fields are computed by minimization of the deviations of appropriate distribution functions of the coarse-grained models from those of a reference atomistic one.