On estimating the interface normal and curvature in piecewise linear interface calculation-volume of fluid approach for three-dimensional arbitrary meshes

Volume of fluid (VOF) method with its Piecewise Linear Interface Calculation (PLIC) reconstruction algorithm is one of the most popular approaches in numerical simulation of interfacial flows with a wide range of applications in different areas. In an effort to evaluate the similarity of the PLIC-generated planes in comparison with the exact interface, a point-cloud, based on the polygon centers of PLIC planes is extracted, which later is used to form a triangular grid that represents the estimated interface. The main objective of this article is to evaluate the interface geometrical properties based on the extracted triangular grid of the interface. The methods presented in this article, characterized by a higher spatially convergence ratio, are compared with the commonly used methods. The proposed methods are tested for two 3-dimensional general test cases, where an evident improvement is seen in calculation accuracy and spatial convergence of the errors of interface normal vector and curvature.     

Neuropsychopharmacology of Emerging Drugs of Abuse: meta- and para-Halogen-Ring-Substituted α-PVP (“flakka”) Derivatives

Changes in the molecular structure of synthetic cathinones has led to an increase in the number of novel emerging drugs in the illicit drug market at an unprecedented rate. Unfortunately, little is known about the neuropsychopharmacology of recently emerged halogen-substituted α-PVP derivatives. Thus, the aim of this study was to investigate the role of para- and meta-halogen (F-, Cl-, and Br-) substitutions on the in vitro, in silico, and in vivo effects of α-pyrrolidinopentiophenone (α-PVP) derivatives. HEK293 cells expressing the human dopamine or serotonin transporter (hDAT and hSERT) were used for the uptake inhibition and transporter affinity assays. Molecular docking was used to model the interaction mechanism against DAT. Swiss CD-1 mice were used for the horizontal locomotor activity, open field test, and conditioned place preference paradigm. All compounds demonstrated potent DA uptake inhibition and higher DAT selectivity than cocaine. Meta-substituted cathinones showed higher DAT/SERT ratios than their para- analogs, which correlates with an increased psychostimulant effect in vivo and with different meta- and para-in silico interactions at DAT. Moreover, all compounds induced rewarding and acute anxiogenic effects in mice. In conclusion, the present study demonstrates the role of meta- and para-halogen substitutions in the mechanism of action and provides the first evidence of the rewarding and anxiety-like properties of halogenated α-PVP derivatives.     

Medicated Scaffolds Prepared with Hydroxyapatite/Streptomycin Nanoparticles Encapsulated into Polylactide Microfibers

The preparation, characterization, and controlled release of hydroxyapatite (HAp) nanoparticles loaded with streptomycin (STR) was studied. These nanoparticles are highly appropriate for the treatment of bacterial infections and are also promising for the treatment of cancer cells. The analyses involved scanning electron microscopy, dynamic light scattering (DLS) and Z-potential measurements, as well as infrared spectroscopy and X-ray diffraction. Both amorphous (ACP) and crystalline (cHAp) hydroxyapatite nanoparticles were considered since they differ in their release behavior (faster and slower for amorphous and crystalline particles, respectively). The encapsulated nanoparticles were finally incorporated into biodegradable and biocompatible polylactide (PLA) scaffolds. The STR load was carried out following different pathways during the synthesis/precipitation of the nanoparticles (i.e., nucleation steps) and also by simple adsorption once the nanoparticles were formed. The loaded nanoparticles were biocompatible according to the study of the cytotoxicity of extracts using different cell lines. FTIR microspectroscopy was also employed to evaluate the cytotoxic effect on cancer cell lines of nanoparticles internalized by endocytosis. The results were promising when amorphous nanoparticles were employed. The nanoparticles loaded with STR increased their size and changed their superficial negative charge to positive. The nanoparticles’ crystallinity decreased, with the consequence that their crystal sizes reduced, when STR was incorporated into their structure. STR maintained its antibacterial activity, although it was reduced during the adsorption into the nanoparticles formed. The STR release was faster from the amorphous ACP nanoparticles and slower from the crystalline cHAp nanoparticles. However, in both cases, the STR release was slower when incorporated in calcium and phosphate during the synthesis. The biocompatibility of these nanoparticles was assayed by two approximations. When extracts from the nanoparticles were evaluated in cultures of cell lines, no cytotoxic damage was observed at concentrations of less than 10 mg/mL. This demonstrated their biocompatibility. Another experiment using FTIR microspectroscopy evaluated the cytotoxic effect of nanoparticles internalized by endocytosis in cancer cells. The results demonstrated slight damage to the biomacromolecules when the cells were treated with ACP nanoparticles. Both ACP and cHAp nanoparticles were efficiently encapsulated in PLA electrospun matrices, providing functionality and bioactive properties.     

Interleukin-1β Modulation of the Mechanobiology of Primary Human Pulmonary Fibroblasts: Potential Implications in Lung Repair

Pro-inflammatory cytokines like interleukin-1β (IL-1β) are upregulated during early responses to tissue damage and are expected to transiently compromise the mechanical microenvironment. Fibroblasts are key regulators of tissue mechanics in the lungs and other organs. However, the effects of IL-1β on fibroblast mechanics and functions remain unclear. Here we treated human pulmonary fibroblasts from control donors with IL-1β and used Atomic Force Microscopy to unveil that IL-1β significantly reduces the stiffness of fibroblasts concomitantly with a downregulation of filamentous actin (F-actin) and alpha-smooth muscle (α-SMA). Likewise, COL1A1 mRNA was reduced, whereas that of collagenases MMP1 and MMP2 were upregulated, favoring a reduction of type-I collagen. These mechanobiology changes were functionally associated with reduced proliferation and enhanced migration upon IL-1β stimulation, which could facilitate lung repair by drawing fibroblasts to sites of tissue damage. Our observations reveal that IL-1β may reduce local tissue rigidity by acting both intracellularly and extracellularly through the downregulation of fibroblast contractility and type I collagen deposition, respectively. These IL-1β-dependent mechanical effects may enhance lung repair further by locally increasing pulmonary tissue compliance to preserve normal lung distension and function. Moreover, our results support that IL-1β provides innate anti-fibrotic protection that may be relevant during the early stages of lung repair.     

Novel Monocyclam Derivatives as HIV Entry Inhibitors: Design,Synthesis, Anti‐HIV Evaluation,and Their Interaction with the CXCR4 Co‐receptor

The CXCR4 receptor has been shown to interact with the human immunodeficiency virus (HIV) envelope glycoprotein gp120, leading to fusion of viral and cell membranes. Therefore, ligands that can attach to this receptor represent an important class of therapeutic agents against HIV, thus inhibiting the first step in the cycle of viral infection: the virus–cell entry/fusion. Herein we describe the in silico design, synthesis, and biological evaluation of novel monocyclam derivatives as HIV entry inhibitors. In vitro activity testing of these compounds in cell cultures against HIV strains revealed EC₅₀ values in the low micromolar range without cytotoxicity at the concentrations tested. Docking and molecular dynamics simulations were performed to predict the binding interactions between CXCR4 and the novel monocyclam derivatives. A binding mode of these compounds is proposed which is consistent with the main existing site‐directed mutagenesis data on the CXCR4 co‐receptor. Moreover, molecular modeling comparisons were performed between these novel monocyclams, previously reported non‐cyclam compounds from which the monocyclams are derived, and the well‐known AMD3100 bicyclam CXCR4 inhibitors. Our results suggest that these three structurally diverse CXCR4 inhibitors bind to overlapping but not identical amino acid residues in the transmembrane regions of the receptor.     

Active nano-CuPt3 electrocatalyst supported on graphene for enhancing reactions at the cathode in all-vanadium redox flow batteries

Graphene-supported monometallic (Pt) and bimetallic (CuPt₃) cubic nanocatalysts have been investigated as new positive electrode materials for improving the VO₂⁺/VO²⁺ redox process occurring in the vanadium redox flow batteries (VRB). High-resolution transmission electron microscopy (HRTEM) and scanning electron microscopy (SEM) have been employed to characterize the electrodes. The presence of the CuPt₃ nanocubes on graphene conferred higher electrocatalytic activity due to the much higher electroactive area compared to that obtained with the Pt nanoparticles. The electrochemical surface area of the nano-(CuPt₃)-decorated graphene electrode was 105% higher compared to non-decorated graphene, being then a promising alternative for improving the VRB.     

Ecological Compensation Estimation of Soil and Water Conservation Based on Cost-Benefit Analysis

Soil and water conservation ecological compensation can be simply defined as a monetary payment to offset the environmental loss. An illustration is given in this study describing the payment compensation to water resource conservation and soil losses in Erlongshan reservoir catchment, China. A semi-distributed hydrological SWAT model was applied to establish compensation standard considering six scenarios of land use changes by combined application of remote sensing and geographic information systems. Cost-benefit analysis (CBA) method is applied to evaluate the function of soil and water conservation, of which marginal opportunity cost and market value methods have been explored calculate the cost and benefit of water and soil conservation ecological function from provider and beneficiaries. Finally the ecological compensation of soil and water conservation for different land-use scenarios is calculated incorporating benefit apportion coefficient. The results provide an economically evaluated and market-oriented standard for the study of eco-compensation of environmental services and will be of great benefit to the implementation of soil and water conservation at a mesoscale catchment scale.     

Comparison between Ozonation and Photo-Fenton Processes for Pesticide Methomyl Removal in Advanced Greenhouses

So-called “Advanced Greenhouses” are a new approach to the concept of protected agriculture. Among other technological and structural improvements, these facilities give the possibility of recycling the irrigation surplus water, rich in lixiviates, salts, pesticides and its metabolites. After many cycles, the current is so concentrated on those substances that it becomes necessary for the presence of a membrane separation stage which brine, highly concentrated on those named pollutants, has to be treated before being sent to the public sewage system. Advanced Oxidation Processes, among other chemical treatments, can be considered an alternative to process this current effluent. In this work, concentrated aqueous solutions of methomyl as model pesticide (200 mg·L^?1) have been subjected to two of those processes: ozonation and photo-Fenton reaction. Analysis of the elimination of the pesticide itself and the grade of mineralization achieved have shown how, while the ozonation is the most effective process decomposing the pesticide (eliminating the total concentration in 60 minutes), the photo-Fenton reaction mineralizes successfully the 40% of the total organic load (the ozonation only can cope with 20%) but only decompose a 40% of the pesticide. Evolution of biodegradability and toxicity of the effluent along both processes was also analyzed. Intermediates generated both by ozonation and photo-Fenton did not increase the biodegradability of the treated effluents. Nevertheless, while acute toxicity just after 15 minutes of treatment with ozone is notably higher than for raw solution, and it is maintained till the end of the experiment (120 min), though, toxicity along photo-Fenton reaction has two growing and decreasing regions, always shows lower values than the provoked during ozonation. None of the two assayed processes has been proved to increase biocompatibility of highly concentrated methomyl solutions.     

Current distribution and recent development of sessile oak forests in Montseny (1956–2015)

There is a distribution limit of sessile oak (Quercus petraea) in the northern half of the Iberian Peninsula, with its southernmost populations located at the xeric limit for the species. We present here the current distribution of these populations in the Montseny Massif (N.E. Catalonia) and how the surface area they cover has developed over the last 50 years. Using a new high-resolution map (1:5000) we have calculated that Q. petraea currently covers 64.1 ha, and is found between 450 and 1150 m above sea level with a predominantly southern exposure, with the north-facing slopes being dominated by beech forests. With regard to its recent development, 44% of what is now dense forest was, in 1956, much more dispersed while 11% of it consisted of open spaces or shrubs. Such changes clearly show that, in Montseny, Q. petraea is well capable of regenerating its forest canopy as well as colonising adjacent environments.     

A Fittingness Factor-Based Spectrum Management Framework for Cognitive Radio Networks

In order to increase cognitive radios (CRs) operation efficiency, there has been an increasing interest in strengthening awareness level about spectrum utilisation. In this respect, this paper proposes to exploit the fittingness factor concept to capture the suitability of spectral resources exhibiting time-varying characteristics to support a set of heterogeneous CR applications. First, a new knowledge management functional architecture for optimizing spectrum management has been constructed. It integrates a set of advanced statistics capturing the influence of the dynamic radio environment on the fittingness factor. Then, a knowledge manager (KM) exploiting these statistics to monitor time-varying suitability of spectrum resources has been proposed to support the spectrum selection (SS) decision-making process. In particular, a new Fittingness Factor-based strategy combining two SS and spectrum mobility (SM) functionalities has been proposed, following either a greedy or a proactive approach. Results have shown that, with a proper fittingness factor function, the greedy approach efficiently exploits the KM support at low loads and the SM functionality at high loads to introduce significant gains in terms of the user dissatisfaction probability. The proactive approach has been shown to maintain the introduced performance gain while minimizing the signalling requirements in terms of spectrum handover rate.