New functionalities for the Tonatiuh ray-tracing software

ABSTRACT: Tonatiuh is an open source, freeware, Monte Carlo ray tracer suitable for CST applications, and is currently under further development to to increase and improve its functionalities. Work has recently been performed to implement the following functionalities: a flux distribution calculation utility; materials with incidence angle dependent optical properties; and the ability to import 3D geometries from CAD files. This paper provides a detailed account of these new functionalities, and the tests performed to establish their correct implementation in the new software version, Tonatiuh v 2.2.3info:eu-repo/semantics/publishedVersio

Physico-chemical properties and photo-reactivity relationship for para-substituted phenols in photo-assisted Fenton system

The reactivity of phenolic compounds can be drastically affected by the electronic nature of the substituting groups. In this work, the effect of physico-chemical properties on the reactivity via photo-assisted Fenton catalysis is reported for several para-substituted phenols (p-nitrophenol (p-NO2), p-chlorophenol (p-Cl), p-hydroxybenzaldehyde (p-CHO), phenol (p-H), p-methoxyphenol (p-OCH3), p-hydroxyphenol (p-OH)) in order to cover a wide range of electronics effects. Electronic descriptors (Hammett constants (sigma). frontier molecular orbital energies (E-HOMO), electronic and zero point energies (E, E-ZERO)). electrochemical descriptor (half wave potential for the oxidation of phenols to phenoxyl radical (E-1/2)), and other descriptors (acidity constants (pK(a)), maximum absorption wavelength (lambda(max)), 1-octanol/water partition coefficient (K-ow)) were correlated with the initial Fenton and photo-Fenton degradation rates (r(0)). Linear relationships were obtained between the initial Fenton and photo-Fenton degradation rates and electronic descriptors. However p-Cl and p-CHO showed higher photo-Fenton degradation rates than ones predicted by the model implying the presence of weaker bonds in these molecules. The biodegradability increase due to the photo-Fenton process was strong but poorly selective suggesting that the produced intermediates present a similar biodegradability. (C) 2009 Elsevier B.V. All rights reserved

Instance segmentation for single tree delineation using drone-based multispectral imagery and lidar data

104269269

Emergence of surfactant-​free micelles from ternary solutions

Curious effects ranging from enzyme activity to anomalies in evapn. rates that have been known for over fifty years suggest the existence and thermodn. stability of surfactant-free micelles. Only recently, joint X-ray, light and neutron scattering expts. have demonstrated that aggregates and bulk pseudo-phases coexist in presumably normal solns., in which a water insol. component is solubilized in a certain domain of concn. of a hydrotrope component like ethanol. Nevertheless, nothing is known about the mol.-level shape and structure of such aggregates. In this work we characterize mixts. of octanol, ethanol, and water by mol. dynamics simulations. For compns. in the "pre-ouzo" region (close to the single phase stability limit) we observe micelle-like aggregates that are clearly distinct from simple crit. d. fluctuations. We define an ethanol partition in the pseudo-phase from an integral of the van der Waals dispersion energy term. From this partition, octanol-rich aggregates swollen with ethanol appear with an emerging interface. Ethanol is present in the water pseudo-phase with an exponential decay similar to the one predicted by Marcelja and Radic forty years ago

Efficient and sustainable microplastics analysis for environmental samples using flotation for sample pre-treatment

Microplastics analysis in solid environmental samples like sediments and soils requires complex preparation steps to eliminate interfering matrix components. This is often combined with the use of highly concentrated, expensive, and environmentally harmful chemicals. These sample preparation methods can be very time-consuming. Hence, with regard to green analytical chemistry, reduction of emissions and hazards, these sample preparation methods should be modified or avoided, and more environmentally friendly methods should be developed. The characterization and evaluation of the optimized hydrophobicity-water/air-based enrichment cell for microplastics (µSEP) are presented in this study. The separation mechanism of µSEP is based on the hydrophobic adhesion of microplastic on finely dispersed upstreaming air bubbles, serving as a sustainable and practical microplastic sample preparation method. The separation mechanism requires only water and air to considerably reduce the matrix for microplastic analysis. Using soil samples as an example, the applicability of the µSEP sample preparation method for the analysis of microplastics by Raman microspectroscopy (µRaman) and thermal extraction-desorption gas chromatography-mass spectrometry (TED-GC–MS) is demonstrated. Within a sample preparation time of 60 min, for polyethylene terephthalate (PET), an average recovery of 77% ± 11%, for polystyrene (PS), 42% ± 11%, and for polypropylene (PP) 65% ± 12% was determined. Furthermore, this study evaluates µSEP and other sample preparation methods regarding their ecotoxicological impact based on the recently released software tool AGREEprep. This tool considers ten individual criteria to cover influencing factors of green analytical chemistry

Morphologies Observed in Ultraflexible Microemulsions with and without the Presence of a Strong Acid

International audienceWe show that three different morphologies exist near the two-phase boundary of ternary systems containing a hydrotropic cosolvent. Based on synchrotron small-and wide-angle X-ray scattering combined with molecular dynamics, we rationalize the specific scattering signature of direct, bicontinuous, and reverse mesoscale solubilization. Surprisingly, these mesostructures are resilient toward strong acids, which are required in industrial applications. However, on a macroscopic scale, the phase boundary shifts in salting-in and salting-out in the direct and respectively reverse regime, leading to a crossing of the binodal

Green Textile Materials for Surface Enhanced Raman Spectroscopy Identification of Pesticides Using a Raman Handheld Spectrometer for In-Field Detection

Surface enhanced Raman spectroscopy (SERS) has evolved into a powerful analytical method in food and environmental analytical sciences due to its high sensitivity. Pesticide analysis is a major discipline therein. Using sustainable materials has become increasingly important to adhere to Green Chemistry principles. Hence, the green textiles poly-(L-lactic acid) (PLA) and the mixed fabric polyethylene terephthalate polyamide (PET/PA) were investigated for their applicability as solid supports for gold nanoparticles to yield SERS substrates. Gold nanoparticle solutions and green textile supports were prepared after preparation optimization. Particle size, dispersity, and particle distribution over the textiles were characterized by absorption spectroscopy and transmission electron imaging. The performance of the SERS substrates was tested using the three pesticides imidacloprid, paraquat, and thiram and a handheld Raman spectrometer with a laser wavelength of 785 nm. The resulting SERS spectra possessed an intra-substrate variation of 7–8% in terms of the residual standard deviation. The inter-substrate variations amounted to 15% for PET/PA and to 27% for PLA. Substrate background signals were smaller with PLA but more enhanced through PET/PA. The pesticides could be detected at 1 pg on PET/PA and at 3 ng on PLA. Hence, PET/PA woven textile soaked with gold nanoparticle solution provides green SERS substrates and might prove, in combination with fieldable Raman spectrometers, suitable for in-field analytics for pesticide identification

Determination of atmospherically deposited microplastics in moss: Method development and performance evaluation

The investigation of atmospheric microplastic pollution is a rising topic within microplastic research. However, sampling strategies concerning atmospheric microplastics are not standardized yet and strongly depend on the scientific objectives investigated. A few research groups are currently focused on determining atmospherically deposited microplastics in moss, as it can be a biomonitoring system for other atmospheric pollutants such as heavy metals, nitrogen, and persistent organic components. In this context, and for atmospheric microplastics in general, almost all examinations focus on determining microplastic numbers and shapes, while polymer masses are barely investigated. However, particle- and mass-based information are needed to assess the fate of atmospherically transported microplastics in the environment. For this purpose, this study shows the development and evaluation of a new sample preparation method for determining microplastics in moss for both analytical approaches using thermal extraction desorption-gas chromatography-mass spectrometry (TED-GC-MS) and Raman microspectroscopy (µRaman). Further, this newly developed microplastics/moss separation method (µPEEL) was compared to oxidative digestion using Fenton's reagent, usually used as a sample preparation method for organic-rich samples and moss. The method comparison was performed concerning green analytical chemistry (GAC) and its respective method functionality. The greenness was assessed using the software tool AGREEprep, which covers ten comprehensive aspects of GAC. Both methods’ functionality was assessed regarding observable matrix interferences and the data quality achieved. It is demonstrated that µPEEL benefits GAC and method functionality since harmful chemicals can be avoided, matrix interferences can be minimized, and the separation quality is increased