Analytical first derivatives of molecular surfaces with respect to nuclear coordinates

We present analytical expressions for the first derivatives of area and other geometrical quantities of polygonal tesserae defined on molecular surfaces. This is a necessary step in the calculation of free energy derivatives with respect to nuclear coordinates for molecular solutes, in the framework of the polarizable continuum method. An application to solute-solvent dispersion energy derivatives is presented. © 1996 by John Wiley & Sons, Inc.     

An Edible Oil Enriched with Lycopene from Pink Guava (Psidium guajava L.) Using Different Mechanical Treatments

According to the regulations of the United States Food and Drug Administration (FDA), organic solvents should be limited in pharmaceutical and food products due to their inherent toxicity. For this reason, this short paper proposes different mechanical treatments to extract lycopene without organic solvents to produce an edible sunflower oil (SFO) enriched with lycopene from fresh pink guavas (Psidium guajava L.) (FPGs). The methodology involves the use of SFO and a combination of mechanical treatments: a waring blender (WB), WB+ high-shear mixing (HSM) and WB+ ultrafine friction grinding (UFFG). The solid:solvent (FPG:SFO) ratios used in all the techniques were 1:5, 1:10 and 1:20. The results from optical microscopy and UV–vis spectroscopy showed a correlation between the concentration of lycopene in SFO, vegetable tissue diameters and FPG:SFO ratio. The highest lycopene concentration, 18.215 ± 1.834 mg/g FPG, was achieved in WB + UFFG with an FPG:SFO ratio of 1:20. The yield of this treatment was 66% in comparison to the conventional extraction method. The maximal lycopene concentration achieved in this work was significantly higher than the values reported by other authors, using high-pressure homogenization for tomato peel and several solvents such as water, SFO, ethyl lactate and acetone.     

Chemical Composition and Evaluation of Insecticidal Activity of Calendula incana subsp. maritima and Laserpitium siler subsp. siculum Essential Oils against Stored Products Pests

The problems of the environment and human health related to the use of synthetic and broad-spectrum insecticides have increasingly motivated scientific research on different alternatives and among these, the use of green systems, such as essential oils, have been explored. Several species of the Apiaceae and Asteraceae families, aromatic herbs rich in secondary bioactive metabolites, are used in the industrial field for pharmaceutical, cosmetic, and food purposes. Different essential oils extracted from some species of these families have shown acute toxicity and attractive and/or repellent effects towards different insects. In our work, we investigated the toxic potential of Calendula incana subsp. maritima and Laserpitium siler subsp. siculum essential oils against four insect species, Sitophilus oryzae, Lasioderma serricorne, Necrobia rufipes, and Rhyzoperta dominica, which are common pests of stored products. The composition of both oils, extracted by hydrodistillation from the aerial parts of the two plants, was evaluated by GC×GC-MS. Calendula incana subsp. maritima essential oil was rich in oxygenated sesquiterpenoids, such as cubebol (35.39%), 4-epi-cubebol (22.99%), and cubenol (12.77%), while the Laserpitium siler subsp. siculum essential oil was composed mainly of monoterpene hydrocarbons, such as β-phellandrene (42.16%), limonene (23.87%), and β-terpinene (11.80%). The toxicity Petri dish bioassays indicated that C. maritima oil killed a mean of 65.50% of S. oryzae and 44.00% of R. dominica adults, indicating a higher biocidal activity in comparison with L. siculum oil, while toward the other species, no significant differences in mortality were recorded. Calendula maritima oil could be, then, considered a promising candidate for further tests as an alternative biocide toward S. oryzae and R. dominica. The possibility that the relatively high content of oxygenated sesquiterpenoids in C. maritima essential oil determines its higher biocidal activity is discussed.     

New convolutions and their applicability to integral equations of Wiener-Hopf plus Hankel type

We propose four new convolutions exhibiting convenient factorization properties associated with two finite interval integral transformations of Fourier-type together with their norm inequalities. Moreover, we study the solvability of a class of integral equations of Wiener-Hopf plus Hankel type (on finite intervals) with the help of the factorization identities of such convolutions. Fourier-type series are used to produce the solution formula of such equations, and a Shannon-type sampling formula is also obtained.     

Pump−probe experiments at the TEMPO beamline using the low‐α operation mode of Synchrotron SOLEIL

The SOLEIL synchrotron radiation source is regularly operated in special filling modes dedicated to pump–probe experiments. Among others, the low‐α mode operation is characterized by shorter pulse duration and represents the natural bridge between 50 ps synchrotron pulses and femtosecond experiments. Here, the capabilities in low‐α mode of the experimental set‐ups developed at the TEMPO beamline to perform pump–probe experiments with soft X‐rays based on photoelectron or photon detection are presented. A 282 kHz repetition‐rate femtosecond laser is synchronized with the synchrotron radiation time structure to induce fast electronic and/or magnetic excitations. Detection is performed using a two‐dimensional space resolution plus time resolution detector based on microchannel plates equipped with a delay line. Results of time‐resolved photoelectron spectroscopy, circular dichroism and magnetic scattering experiments are reported, and their respective advantages and limitations in the framework of high‐time‐resolution pump–probe experiments compared and discussed.     

Properties of quantum Markovian master equations

In this paper we give an essentially self-contained account of some general structural properties of the dynamics of quantum open Markovian systems. We review some recent results regarding the problem of the classification of quantum Markovian master equations and the limiting conditions under which the dynamical evolution of a quantum open system obeys an exact semigroup law (weak coupling limit and singular coupling limit). We discuss a general form of quantum detailed balance and its relation to thermal relaxation and to microreversibility.     

Holographic optical elements as scanning lidar telescopes

We have developed and investigated the use of holographic optical elements (HOEs) and holographic transmission gratings for scanning lidar telescopes. Rotating a flat HOE in its own plane with the focal spot on the rotation axis makes a very simple and compact conical scanning telescope. We developed transmission and reflection HOEs for use at the first three harmonic wavelengths of Nd:YAG lasers. The diffraction efficiency, diffraction angle, focal length, focal spot size and optical losses were measured for several HOEs and holographic gratings, and found to be suitable for use as lidar receiver telescopes, and in many cases could also serve as the final collimating and beam steering optic for the laser transmitter. Two lidar systems based on this technology have been designed, built, and successfully tested in atmospheric science applications. This technology will enable future spaceborne lidar missions by significantly lowering the size, weight, power requirement and cost of a large aperture, narrow field of view scanning telescope.