Computational optimization of bioadsorbents for the removal of pharmaceuticals from water

Pharmaceutically active ingredients are among the most persistent wastewater contaminants, resisting to wastewater treatment plants (WWTP) conventional processes, and some of them are proved to pose serious threats to organisms and the environment. In this context, adsorption by activated carbons (AC) is one of the most promising methodologies for the removal of pharmaceuticals from water due to its versatility and high removal efficiency. However, ACs are expensive and therefore not widely applied in WWTP. Primary sludge from paper mills has been previously appointed as a potential inexpensive and renewable source of carbon for AC production by pyrolysis. Computational chemistry may help shed some light into the molecular mechanisms underlying the adsorption of organic pollutants onto ACs. In this context, CarbGen, an online tool for Virtual Porous Carbon (VPC) models creation, was developed and made available for public use. A quantitatively validated model based on both physical and chemical characteristics of an experimentally produced AC is proposed. The produced model is in agreement with obtained experimental data in terms of elemental composition, functional group content and surface area. Grand Canonical Monte Carlo (GCMC) studies were performed on various VPC models with different levels of oxygen content, revealing the importance of electrostatic mechanisms in adsorption, with different degrees depending on the pharmaceutical molecular characteristics. The results further reinforce the importance of functional groups in future VPC models for correct molecular modelling.publishe

Influence of Galactic Cosmic Rays on atmospheric composition and dynamics

This study investigates the influence of the Galactic Cosmic Rays (GCRs) on the atmospheric composition, temperature and dynamics by means of the 3-D Chemistry Climate Model (CCM) SOCOL v2.0. Ionization rates were parameterized according to CRAC:CRII (Cosmic Ray induced Cascade: Application for Cosmic Ray Induced Ionization), a detailed state-of-the-art model describing the effects of GCRs in the entire altitude range of the CCM from 0–80 km. We find statistically significant effects of GCRs on tropospheric and stratospheric NO<sub>x</sub>, HO<sub>x</sub>, ozone, temperature and zonal wind, whereas NO<sub>x</sub>, HO<sub>x</sub> and ozone are annually averaged and the temperature and the zonal wind are monthly averaged. In the Southern Hemisphere, the model suggests the GCR-induced NO<sub>x</sub> increase to exceed 10 % in the tropopause region (peaking with 20 % at the pole), whereas HO<sub>x</sub> is showing a decrease of about 3 % caused by enhanced conversion into HNO<sub>3</sub>. As a consequence, ozone is increasing by up to 3 % in the relatively unpolluted southern troposphere, where its production is sensitive to additional NO<sub>x</sub> from GCRs. Conversely, in the northern polar lower stratosphere, GCRs are found to decrease O<sub>3</sub> by up to 3 %, caused by the additional heterogeneous chlorine activation via ClONO<sub>2</sub> + HCl following GCR-induced production of ClONO<sub>2</sub>. There is an apparent GCR-induced acceleration of the zonal wind of up to 5 m s<sup>−1</sup> in the Northern Hemisphere below 40 km in February, and a deceleration at higher altitudes with peak values of 3 m s<sup>−1</sup> around 70 km altitude. The model also indentifies GCR-induced changes in the surface air, with warming in the eastern part of Europe and in Russia (up to 2.25 K for March values) and cooling in Siberia and Greenland (by almost 2 K). We show that these surface temperature changes develop even when the GCR-induced ionization is taken into account only above 18 km, suggesting that the stratospherically driven strengthening of the polar night jet extends all the way down to the Earth's surface

Planctomycetes as Novel Source of Bioactive Molecules

Marine environments are a fruitful source of bioactive compounds some of which are the newest leading drugs in medicinal therapeutics. Of particular importance are organisms like sponges and macroalgae and their associated microbiome. Planctomycetes, abundant in macroalgae biofilms, are promising producers of bioactive compounds since they share characteristics, like large genomes and complex life cycles, with the most bioactive bacteria, the Actinobacteria. Furthermore, genome mining revealed the presence of secondary metabolite pathway genes or clusters in 13 analyzed Planctomycetes genomes.In order to assess the antimicrobial production of a large and diverse collection of Planctomycetes isolated from macroalgae from the Portuguese coast, molecular and bioactivity assays were performed in 40 bacteria from several taxa. Two genes commonly associated with the production of bioactive compounds, nonribosomal peptide synthetases (NRPS) and polyketide synthases (PKS) genes were screened. Molecular analysis revealed that 95 % of the planctomycetes potentially have one or both secondary bioactive genes; 85 % amplified with PKS-I primers and 55 % with NRPS primers. Some of the amplified genes were confirmed to be involved in secondary metabolite pathways. Using bioinformatic tools their biosynthetic pathways were predicted. The secondary metabolite genomic potential of strains LF1, UC8 and FC18 was assessed using in silico analysis of their genomes. Aqueous and organic extracts of the Planctomycetes were evaluated for their antimicrobial activity against an environmental Escherichia coli, Escherichia coli ATCC 25922, Pseudomonas aeruginosa ATCC 27853, Staphylococcus aureus ATCC 25923, Bacillus subtilis ATCC 6633 and a clinical isolate of Candida albicans. The screening assays showed a high number of planctomycetes with bioactive extracts revealing antifungal (43 %) and antibacterial (54 %) activity against C. albicans and B. subtilis, respectively. Bioactivity was observed in strains from Rhodopirellula lusitana, R. rubra, R. baltica, Roseimaritima ulvae and Planctomyces brasiliensis.This study confirms the bioactive capacity of Planctomycetes to produce antimicrobial compounds and encourages further studies envisaging molecule isolation and characterization for the possible discovery of new drugs

Influence of the Precipitating Energetic Particles on Atmospheric Chemistry and Climate

We evaluate the influence of the galactic cosmic rays (GCR), solar proton events (SPE), and energetic electron precipitation (EEP) on chemical composition of the atmosphere, dynamics, and climate using the chemistry-climate model SOCOL. We have carried out two 46-year long runs. The reference run is driven by a widely employed forcing set and, for the experiment run, we have included additional sources of NO x and HO x caused by all considered energetic particles. The results show that the effects of the GCR, SPE, and EEP fluxes on the chemical composition are most pronounced in the polar mesosphere and upper stratosphere; however, they are also detectable and statistically significant in the lower atmosphere consisting of an ozone increase up to 3% in the troposphere and ozone depletion up to 8% in the middle stratosphere. The thermal effect of the ozone depletion in the stratosphere propagates down, leading to a warming by up to 1K averaged over 46years over Europe during the winter season. Our results suggest that the energetic particles are able to affect atmospheric chemical composition, dynamics, and climat

Generalized commutation relations and Non linear momenta theories, a close relationship

A revision of generalized commutation relations is performed, besides a description of Non linear momenta realization included in some DSR theories. It is shown that these propositions are closely related, specially we focus on Magueijo Smolin momenta and Kempf et al. and L.N. Chang generalized commutators. Due to this, a new algebra arises with its own features that is also analyzed.Comment: accepted version in IJMP

A Tool to Explore Spectral, Spatial and Temporal Features of Smallholder Crops : powerpoint

We present a crop characteristics database plus web-based open data exploration tool as one of the results produced by the STARS project (www.stars-project.org). STARS aims to address the information scarcity around smallholder farming in Africa and Asia through the use of high-resolution satellite images. We conducted a number of studies in sites in W and E Africa as well as S Asia, which brought together fieldwork-derived and image-derived characteristics of farm fields into a central database, which we call the Crop Spectrotemporal Signature Library (CSSL). We present its structure and contents. The CSSL does not hold image data, but it does hold statistical characterizations derived from analyzing both multispectral and panchromatic images through a fully automated workflow. Consequently, we obtained a decent number of vegetation indices and their in-field variability, a number of other spectral characteristics, as well as a number of GLCM-based textural characteristics (different lags, different angles). We continue to enrich that list with other image-based analytics. Thus, on the imaging side, our analysis produced various tens of characteristics of farm fields that are either spectral or textural in nature, while fieldwork produced a number of in situ agronomic measurements, characterizing crop growth and field maintenance. All such data was semi-synchronously collected throughout the crop season at regular two-week intervals. Our philosophy is that a collection of this nature can support studies in crop identification, farm field delineation, farm practice detection and other crop-related phenomena in smallholder contexts. We thus also present an online exploration tool that allows inspection of characteristics and their correspondences, and invite the larger scientific community to start using this resource, which accommodate time series comparisons, for instance, between different vegetation indices and textural or in situ measurements. We invite the scientific audience to use the tool, and those conducting image-based projects on smallholder farming, to contribute to its baseline through collaboration with us to enrich it with more crops, more years, and a wider geographic coverage

1-D Harmonic Oscillator in Snyder Space, the Classic and the Quantum

The 1-D dimension harmonic oscillator in Snyder space is investigated in its classical and quantum versions. The classical trajectory is obtained and the semiclassical quantization from the phase space trajectories is discussed. In the meanwhile, an effective cutoff to high frequencies is found. The quantum version is developed and an equivalent usual harmonic oscillator is obtained through an effective mass and an effective frequency introduced in the model. This modified parameters give us an also modified energy spectra.Comment: 8 pages, 2 figure

Preparação de nanoestruturas metálicas associadas a um peptídeo para a construção de biossensor.

As nanopartículas de ouro preparadas com peptídeos podem ser utilizadas como biossensores devido às suas prioridades físico-químicas estáveis, funcionalidade ajustável e boa biocompatibilidade. Íons metálicos como o Cu(II) são encontrados no solo e na água em níveis elevados, podendo acarretar alterações de fisiologia e bioquímica vegetal e animal, gerando impacto para o agronegócio. Adicionalmente, a utilização de fungicidas cúpricos e de nanoestruturas antimicrobianas contendo Cu(II) aumenta o risco de estresse biótico. Deste modo, é necessário um método analítico como um biossensor automontado sobre Au(O) para a detecção de Cu(II). O peptídeo escolhido como elemento de reconhecimento ao íon metálico Cu(II) tem a seguinte sequência de resíduos de aminoácido: H-CVNITKQHTVTTTT-NH2. As nanopartículas de ouro foram preparadas por meio de redução de sais de Au+ com citrato, caracterizadas em todas as fases em relação ao raio hidrodinâmico, índice de polidispersão e potencial zeta em equipamento Zetasizer, que faz medidas de espalhamento dinâmico de luz

BreastScreening: On the Use of Multi-Modality in Medical Imaging Diagnosis

This paper describes the field research, design and comparative deployment of a multimodal medical imaging user interface for breast screening. The main contributions described here are threefold: 1) The design of an advanced visual interface for multimodal diagnosis of breast cancer (BreastScreening); 2) Insights from the field comparison of single vs multimodality screening of breast cancer diagnosis with 31 clinicians and 566 images, and 3) The visualization of the two main types of breast lesions in the following image modalities: (i) MammoGraphy (MG) in both Craniocaudal (CC) and Mediolateral oblique (MLO) views; (ii) UltraSound (US); and (iii) Magnetic Resonance Imaging (MRI). We summarize our work with recommendations from the radiologists for guiding the future design of medical imaging interfaces.Comment: AVI 2020 Short Papers, 5 pages, 2 figures, for associated files, see https://github.com/MIMBCD-UI/avi-2020-short-pape

An exact analytical solution for generalized growth models driven by a Markovian dichotomic noise

Logistic growth models are recurrent in biology, epidemiology, market models, and neural and social networks. They find important applications in many other fields including laser modelling. In numerous realistic cases the growth rate undergoes stochastic fluctuations and we consider a growth model with a stochastic growth rate modelled via an asymmetric Markovian dichotomic noise. We find an exact analytical solution for the probability distribution providing a powerful tool with applications ranging from biology to astrophysics and laser physics