Miracle-dz/UniFAR-FTUs huggingface dataset:
Hydrological and hydraulic solutions for the sustainability of habitat life in human altered streams

In this thesis, I aim to contribute to the research towards improving the sustainability of habitat life in streams affected by anthropogenic activities. With the growing trend of altering natural water regimes due to hydropower operations, irrigation, and wastewater treatment plants, for instance, it is vital to minimize environmental effects. Here, I aim to address issues regarding human-altered streams that have received less attention in the community. In particular, I intend to provide solutions to improve the water management in the reservoir systems as well as investigating the role of macroroughness elements on the ecosystem functioning. For the water management part, the aim is to improve the global efficiency of storage systems, with the main focus being on the environmental aspect. Minimum flow releases nowadays are widely used to reduce the environmental effects associated with streams affected by anthropogenic activities. However, these static flow release rules have been found to markedly affect the stream ecosystem, mainly by reducing biodiversity. Aiming to reduce the environmental impacts caused by reservoirs, I propose a Direct Policy Search (DPS) framework based on defining dynamic flow release rules. I employ the mathematical form of the Fermi-Dirac statistical distribution to formulate dynamic non-proportional redistribution rules that partition the flow for energy production and environmental use. The energy production is calculated from technical data and the environmental indicator associated with flow releases by integrating the Weighted Usable Area (WUA) for fishes with Richter’s hydrological indicators. State-of-the art multiobjective evolutionary algorithms are used to find optimal flow release policies that have efficient economic and environmental efficiency. The results show that non-proportional flow releases can substantially improve global efficiency, specifically the ecological one, of the hydropower system when compared to minimal flow releases. This is mainly due to better water management of flood events that enables flow releases that mimic natural flow variability. In the part of my Thesis on streambed macroroughness, I investigate the contribution of macroroughness elements to stream ecosystem functioning, which generally is not considered due to their relatively small scale, using both modeling and fieldwork approaches. Macroroughness elements contribute to stream ecosystem functioning mainly by providing shelter zones for fishes as well as enhancing reach scale gas exchange. I develop an environmental indicator based on the aforementioned benefits of macroroughness elements on stream ecosystem functioning. Environmental indicators help define improved water management strategies by better characterizing the environmental impacts associated with human altered flow regimes. I define a physically based analytical model to estimate the size of wake areas
Structure of β-trimyristin and β-tristearin from high-resolution X-ray powder diffraction data

The crystal structures of β-1,2,3-tritetradecanoylglycerol (β-trimyristin or β-MMM) and β-1,2,3-trioctadecanoylglycerol (β-tristearin or β-SSS) have been determined from high-resolution synchrotron X-ray powder diffraction data. Grid search and Rietveld refinement have been used to determine and refine the structure, respectively. Both substances crystallize in space group P\bar 1 with Z = 2. The unit-cell parameters for β-MMM are a = 12.0626 (6), b = 41.714 (1), c = 5.4588 (3) A, α = 73.388 (4), β = 100.408 (5) and γ = 118.274 (4)°. For β-SSS the unit-cell parameters are a = 12.0053 (7), b = 51.902 (2), c = 5.4450 (3) A, α = 73.752 (5), β = 100.256 (6) and γ = 117.691 (5)°. Soft-distance restraints have been applied to the molecules during refinement. For β-MMM the final Rp value obtained is 0.053 and for β-SSS the final Rp value is 0.041.
Temperature Evolution of the Crystal Structure of AgNbO3

X-ray powder diffraction patterns of the AgNbO3 have been obtained in a wide temperature range: from room temperature up to 850 K. The type of distortion and the multiplicity of the pseudo-cubic perovskite cell has been determined from the splitting of the main diffraction lines and from analysis of the superlattice peaks. The scheme of oxygen octahedra tilting and the sequence of the distorted pseudocubic cell is:
Heterogeneous reactivity of the nitrate radical: reactions on halogen salt at ambient temperature and on ice in the presence of HX (X=Cl, Br, I) at 190 K

The heterogeneous reactions of NO3 on salt (NaCl, KBr, KI and NaI) and on ice in the presence of HX (X=Cl, Br and I) were studied using a Knudsen cell reactor. The uptake of NO3 on solid salt at ambient temperature was found to be fast with an uptake coefficient of γ=(4.6±4)×10-2 for NaCl, γ=0.2±0.1 for KBr and γ=0.33±0.09 for KI and NaI. The solid salt substrate contains approximately 10 formal monolayers of adsorbed H2O which enables the ionic exchange reaction. For KBr and KI the primary products Br and I were detected. We observed Br2 and I2 as secondary products resulting from heterogeneous recombination of Br and I, respectively. The reaction of NO3 with NaCl resulted in HCl which was the sole observed product. The uptake of NO3 on ice in the presence of HX was studied at 190 K. In the presence of HCl an upper limit for the uptake of NO3 on ice of γ<1×10-4 was determined and no products were observed. In the presence of a concurrent flow of HBr and HI the uptake coefficients of NO3 on ice were found to be high with γ=0.35±0.08 for HBr and γ=0.55±0.1 for HI. The secondary products Br2 and I2, owing to the heterogeneous recombination of halogen atoms, were observed. In the case of HI we detected the primary product I as well as the secondary product IO formed in the reaction of NO3 with I.
Effect of the side group on the helix‐forming tendency of α‐alkyl‐β‐L‐aspartamyl residues

The conformational preferences of the monomeric units of a series of poly(α-alkyl-β-L-aspartate)s were examined by quantum mechanical calculations. α-Alkyl-β-aspartamyl m-oligopeptides with a number of residues m ranging from 1 to 7 and arranged in the conformations experimentally observed for their corresponding polymers were computed. Both their total relative energies and their cooperative energy differences were compared as a function of the length of the oligopeptide and the nature of the alkyl side group. Results revealed that the 13/4 helical arrangement is the most stable structure for the isolated polymer chain for any side group, although a 17/4 helix becomes favored in the case of methyl and ethyl groups due to the packing effects. On the other hand, the stability of the 4/1 helix appears to be the preferred conformation for side groups with a branched constitution. © 1997 John Wiley & Sons, Inc. Biopoly 41: 721–729, 1997
Electrochemical sensors: theory and experiment

A comparison is made of potentiometric and amperometric sensors. For amperometric sensors there are advantages in using the wall–jet system with ring–disc or packed-bed electrodes. Particular applications to the determination of proteins, root death, total iron and the concentration of NO3– are described. Enzyme electrodes using organic salts are capable of the direct oxidation of the enzyme itself. A theoretical description is presented. Experiments with glucose oxidase show that the transport of glucose through the membrane is the rate-limiting step. By contrast with a sensor for choline, using choline oxidase, we find that the transport of substrate through the membrane and the unsaturated enzyme kinetics are each partially rate-limiting. Electrodes, made of conducting organic salts, also oxidise NADH. For an ethanol sensor, using ethanol dehydrogenase, we find that the rate-limiting steps are those involving homogeneous enzyme kinetics.
Treatment of wastewater contaminated with Cd(II)–NTA using Fe(VI)

Abstract The aim of the present investigation is to assess the applicability of Fe(VI) in the treatment of simulated wastewater contaminated with Cd(II)–nitrilotriacetic acid (NTA) soluble species as a cleaner and greener treatment technology. Initially, the degradation of NTA was observed in a single system treatment reactor that applied varied doses of NTA. Results were correlated with the change in Fe(VI) concentration measured by UV–visible spectrophotometer. As a next step, the Fe(VI) was introduced in the reaction reactor containing Cd(II)–NTA species as to investigate the degradation of NTA measured with the help of change in total organic carbon (TOC). The NTA degradation was observed by using the TOC values obtained at different time intervals at pH 10.0. Moreover, the treated samples were subjected to the change in total cadmium concentration as to observe the simultaneous removal of cadmium from the aqueous solutions. The reactivity of the Fe(VI) was also assessed varying the pH from 8.0 to 12.
Dispersion Characteristics of Organoclay in Nanocomposites Based on End-Functionalized Homopolymer and Block Copolymer

The dispersion characteristics of organoclay in nanocomposites based on end-functionalized polystyrene (PS) and end-functionalized polystyrene-block-polyisoprene (SI diblock) copolymer were investigated using X-ray diffraction (XRD), transmission electron microscopy (TEM), and oscillatory shear rheometry. For the study, a low-molecular-weight polystyrene (PSLMW), having molecular weight (M) lower than the viscosity critical molecular weight (Mc), and a high-molecular-weight polystyrene (PSHMW), having M > Mc, were synthesized via anionic polymerization. Each polystyrene (PS) was terminated by carboxylic acid (−COOH) group via carbonation, yielding PSLMW-t-COOH or PSHMW-t-COOH, which were then neutralized, yielding PSLMW-t-COONa or PSHMW-t-COONa. Further, two SI diblock copolymers were synthesized via anionic polymerization. In so doing, the PS block or PI block were end-functionalized via carbonation to yield IS-t-COOH or SI-t-COOH, which were then neutralized to obtain IS-t-COONa or SI-t-COONa. Each of t.
Proximate, Baking, and Sensory Qualities of Biscuits from Wheat and Fermented Breadfruit (Artocarpus communis Frost) Flour

This study evaluated the effects of replacing wheat flour (WF) with fermented breadfruit flour (FBF) at between 10 to 40% substitution level on the qualities of biscuit produced from the blends of composite flour. Farinograph and gluten properties of the flour were determined. Baking, proximate, and sensory qualities of the biscuit were also evaluated. Substitution of WF for FBF decreased gluten and dough stability from 10.01 to 8.31% and 10.01 to 6.50 minutes, while water absorption and mixing tolerance index increased from 57.61% and 20.1 Brabender unit (BU) to 63.91% and 60.0 BU, respectively. Biscuit flow, break strength, and oven spring decreased from 93.84 to 14.29%, 2.12 to 0.92 kg and 3.38 to 0.45 mm, respectively. Protein contents of the biscuit decreased significantly (p < 0.05) from 12.01 to 9.41% while fiber and ash increased from 2.40 to 2.60 and 1.45 to 2.45%, respectively. Biscuit of acceptable qualities were obtained from blends at 20% substitution level.
The effect of diluting crystallization droplets on protein crystallization in vapor diffusion method

In this study, effects of diluting either protein or crystallization agents in the droplets on the success rate of protein crystallization was investigated. Diluting the crystallization agent was found to increase the success rate of protein crystallization. Theoretical analysis showed that, concentration ranges of both protein and crystallization agent that can be scanned during the vapor diffusion process are wider with diluting the crystallization agent than that without dilution, resulting in more opportunities for the crystallization solution to be in the nucleation zone. On the other hand, diluting protein could lead to controversial results depending on the location of the initial concentration relative to that of the nucleation zone in the phase diagram. The method of diluting the crystallization agent is therefore proposed as an alternative modification to the conventional vapor diffusion method for obtaining more crystallization conditions in protein crystallization screening. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Exposure and Genotoxicity Assessment Methodologies - The Case of Formaldehyde Occupational Exposure

Formaldehyde (FA) ranks 25 th in the overall U.S. chemical production, with more than 5 million tons produced each year. Given its economic importance and widespread use, many people are exposed to FA occupationally. Recently, based on the correlation with nasopharyngeal cancer in humans, the International Agency for Research on Cancer (IARC) confirmed the classification of FA as a Group I substance. Considering the epidemiological evidence of a potential asso- ciation with leukemia, the IARC has concluded that FA can cause this lymphoproliferative disorder. Our group has devel- oped a method to assess the exposure and genotoxicity effects of FA in two different occupational settings, namely FA- based resins production and pathology and anatomy laboratories. For exposure assessment we applied simultaneously two different techniques of air monitoring: NIOSH Method 2541 and Photo Ionization Detection Equipment with simultane- ously video recording. Genotoxicity effects were measured by cytokinesis-blocked micronucleus assay in peripheral blood lymphocytes and by micronucleus test in exfoliated oral cavity epithelial cells, both considered target cells. The two exposure assessment techniques show that in the two occupational settings peak exposures are still occurring. There was a statistical significant increase in the micronucleus mean of epithelial cells and peripheral lymphocytes of ex- posed individuals compared with controls. In conclusion, the exposure and genotoxicity effects assessment methodologies developed by us allowed to determine that these two occupational settings promote exposure to high peak FA concentrations and an increase in the micronucleus mean of exposed workers. Moreover, the developed techniques showed promising results and could be used to confirm and extend the results obtained by the analytical techniques currently available.
Selecting wheat and oat germplasm with allelopathic action against parasitic weeds

Trabajo presentado en el II Spanish Symposium on Physiology and Breeding of Cereals (II SEFiMeC), celebrado en Cordoba (Espana) el 6 y 7 de marzo de 2019. -- Organized by excellence network AGL2016-81855-REDT.
High hydrostatic pressure extraction of flavonoids from propolis

Abstract: A high hydrostatic pressure extraction (HHPE) method is presented for the extraction ofﬂavonoids from propolis. Various experimental conditions of the HHPE process, such as solvents, ethanolconcentration(35–95%,v/v),HHPEpressure(100–600MPa),HHPEtime(1–10min)andsolid/liquidratio(1:5–1:45gcm − 3 ), were investigated to optimize the extraction process. The extraction yield with HHPEfor 1min was higher than those using extraction at room temperature for 7days and heat reﬂux extractionfor 4h respectively. From the viewpoints of extraction time, the extraction efﬁciency and the extractionyield of ﬂavonoids, HHPE was more effective than the conventional extraction methods studied.  2004 Society of Chemical Industry Keywords: propolis; ﬂavonoids; high hydrostatic pressure extraction; extraction 1 INTRODUCTION Propolis is a strongly adhesive resinous substance col-lected, transformed and used by bees to seal holesin their honeycombs, smooth out the internal wallsand protect the entrance against intruders.
Recent Advances in Hybrid Optoelectronics

Polymer/organic optoelectronic devices have drawn the attention of both the academic and industrial research communities due to the potential for a low-cost, large-area, solution-processable technology alternative to conventional inorganic optoelectronics. Issues related to the stability and degradation of the organic/polymer-based optoelectronics are hampering the progress in the field. The use of poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT : PSS) as the anode and reactive metals as the cathode, as well as the degradation of organic semiconductors in ambient atmosphere, are some of the stability issues to be addressed. To resolve these issues, in the past decade, there has been a growing interest in research of hybrid optoelectronic devices which employ metal oxides as air-stable charge injecting/extracting layers that sandwich the photo-responsive organic active layer and protect it from the ambient oxygen and moisture and prevent photo-oxidation by absorbing UV light. Herein, we review the recent advances made in hybrid optoelectronics and discuss the tremendous potential of these devices.
Enhanced Mechanical Properties of Graphene-Based Poly(vinyl alcohol) Composites

Graphene, flat carbon nanosheets, has generated huge activity in many areas of science and engineering due to its unprecedented physical and chemical properties. With the development of wide-scale applicability including facile synthesis and high yield, this exciting material is ready for its practical application in the preparation of polymer nanocomposites. Here we report that nanocomposites based on fully exfoliated graphene nanosheets and poly(vinyl alcohol) (PVA) are prepared via a facial aqueous solution. A significant enhancement of mechanical properties of the graphene/PVA composites is obtained at low graphene loading; that is, a 150% improvement of tensile strength and a nearly 10 times increase of Young’s modulus are achieved at a graphene loading of 1.8 vol %. The comparison between the experimental results and theoretical simulation for Young’s modulus indicates that the graphene nanosheets in polymer matrix are mostly dispersed randomly in the nanocomposite films.
Studies dealing with the alkylation-[1,3]-rearrangement reaction of some phenylthio-substituted allylic sulfones

A series of 2-(phenylthio)-3-(phenylsulfonyl)alkenes are easily metalated with n-butyllithium, and the resulting carbanion is regioselectively alkylated by alkyl halides in the α-position to give β,γ-unsaturated sulfones in high yield. These substituted phenylthio allyl sulfones undergo a 1,3-sigmatropic phenylsulfonyl shift by thermal, light-induced, and in some cases acid-catalyzed pathways. Rearrangement occurs where the product sulfone is thermodynamically more stable than the starting material. Cross-over experiments and inhibition studies suggest that the thermal/photochemical reaction occurs by a radical chain mechanism involving a phenylsulfonyl radical. Alkylation of the rearranged sulfones could also be performed under mild conditions. A sequential 1,3-rearrangement-cyclization reaction of 3-alkenyl-substituted allylic sulfones was also studied
A cocrystal strategy for the precipitation of liquid 2,3-dimethyl pyrazine with hydroxyl substituted benzoic acid and a Hirshfeld surfaces analysis of them

We here report the cocrystal strategy for the precipitation of liquid 2,3-dimethyl pyrazine (2,3-DMP) with the hydroxyl substituted benzoic acids: salicylic acid (SA), m-hydroxybenzoic acid (MHBA) and p-hydroxybenzoic acid (PHBA) under identical conditions, and obtained three cocrystals (cocrystal 1–3), respectively. Their crystal structures were characterized by single-crystal X-ray diffraction, IR spectra, differential scanning calorimetry (DSC), thermogravimetric analyses (TGA), hot stage microscopy (HSM) and X-ray powder diffraction (XRPD). Wherein, 1 forms a 1 : 2 2,3-DMP : SA cocrystal; 2 forms a 1 : 1 2,3-DMP : MPHA cocrystal and 3 forms a 1 : 1 : 1 2,3-DMP : PHBA : H2O cocrystal. The structure determination shows that the three cocrystals are all primarily stabilized by a strong O–H⋯N hydrogen bonding interaction between 2,3-DMP and the hydroxyl substituted benzoic acid. We also prepared and analysed Hirshfeld surfaces and fingerprint plots of the reported cocrystals and reveal that the structures are stabilized by H⋯H, O–H⋯N, O–H⋯N, C–H⋯π, π⋯π and lone-pair⋯π intermolecular interactions. Additionally, what is interesting is that cocrystal 2 sublimes half the 2,3-DMP at about 110 °C during the heating procedure, while the other half sublimes at about 226 °C, which was confirmed by the XRPD measurement. This may be developed for the controlled release of 2,3-DMP.
Cardenolide Glycosides from Thevetia ahouai (LINN.) A.DC.

Twenty cardenolide glycosides were obtained from the leaves, wood and twigs of Thevetia ahouai (LINN.) A.DC. , Apocynaceae. Among these, four compounds were determined to be new combinations of known aglycones and sugars, based on spectral and chemical evidence, and nine compounds were C-nor-D-homo cardenolide glycosides. The new compounds were thevetiogenin 3-O-β-gentiobiosyl-(1→4)-α-L-rhamnopyranoside, thevetiogenin 3-O-β-D-glucopyranosyl-(1→4)-α-L-rhamnopyranoside, digitoxigenin 3-O-β-D-glucopyranosyl-(1→4)-α-L-acofriopyranoside and digitoxigenin 3-O-β-D-glucopyranosyl-(1→4)-2'-D-acetyl-α-L-thevetopyranoside.
Temperature-Dependent Kinetics of the Gas-Phase Reactions of OH with Cl2, CH4, and C3H8

The reactions of OH with molecular chlorine (reaction 1), methane (reaction 2), and propane (reaction 3) have been studied experimentally using a pulsed laser photolysis/pulsed-laser-induced fluorescence technique over wide ranges of temperatures (297−826, 298−1009, and 296−908 K, respectively) and at pressures between 6.68 and 24.15 kPa. The rate coefficients obtained for reactions 1−3 demonstrate no dependence on pressure and exhibit positive temperature dependences that can be represented with modified three-parameter Arrhenius expressions within their corresponding experimental temperature ranges: k1 = 3.59 × 10-16 T1.35 exp(−745 K/T) cm3 molecule-1 s-1, k2 = 3.82 × 10-19 T2.38 exp(−1136 K/T) cm3 molecule-1 s-1, and k3 = 6.64 × 10-16 T1.46 exp(−271 K/T) cm3 molecule-1 s-1. For the OH + Cl2 reaction, the potential energy surface has been studied using quantum chemical methods, and a transition-state theory model has been developed on the basis of calculations and experimental data. Model predictions s.
Estimates of regional surface carbon dioxide exchange and carbon and oxygen isotope discrimination during photosynthesis from concentration profiles in the atmospheric boundary layer

Abstract The integrating properties of the atmospheric boundary layer allow the influence of surface exchange processes on the atmosphere to be quantified and estimates of large-scale fluxes of trace gases and plant isotopic discrimination to be made. Five flights were undertaken over two days in and above the convective boundary layer (CBL) in a vegetated region in central Siberia. Vertical profiles of CO2 and H2O concentrations, temperature and pressure were obtained during each flight. Air flask samples were taken at various heights for carbon and oxygen isotopic analysis of CO2. Two CBL budget methods were compared to estimate regional surface fluxes of CO2 and plant isotopic discrimination against 13CO2 and C18O16O. Flux estimates were compared to ground-based eddy covariance measurements. The fluxes obtained for CO2 using the first method agreed to within 10% of fluxes measured in the forest at the study site by eddy covariance. Those obtained from the second method agreed to within 35% when a correction was applied for air loss out of the integrating column and for subsidence. The values for 13C discrimination were within the range expected from knowledge of C3 plant discriminations during photosynthesis, while the inferred 18O discrimination varied considerably over the two-day period. This variation may in part be explained by the enrichment of chloroplast water during the day due to evaporation from an initial signature in the morning close to source water. Additional potential complications arising from the heterogeneous nature of the landscape are discussed.