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In this work, electrocatalytic changes of Cu(ii) triazole complexes (Cu(L)2) resulting from inductive effects on the ligands were evaluated to fabricate a sensor for hydrogen peroxide (H2O2) determination.

We report two different approaches to isolate neutral and cationic mesocate-type metallosupramolecular architectures derived from coinage monovalent ions. For this purpose, we use a thiocarbohydrazone ligand, H2L (1), conveniently tuned with bulky phosphine groups to stabilize the MI ions and prevent ligand crossing to achieve the selective formation of mesocates. The neutral complexes [Cu2(HL)2] (2), [Ag2(HL)2] (3), and [Au2(HL)2] (4) were prepared by an electrochemical method, while the cationic complexes [Cu2(H2L)2](PF6)2 (5), [Cu2(H2L)2](BF4)2 (6), [Ag2(H2L)2](PF6)2 (7), [Ag4(HL)2](NO3)2 (8), and [Au2(H2L)2]Cl2 (9) were obtained by using a metal salt as the precursor. All of the complexes are neutral or cationic dinuclear mesocates, except the silver nitrate derivative, which exhibits a tetranuclear cluster mesocate architecture. The crystal structures of the neutral and cationic copper(I), silver(I), and gold(I) complexes allow us to analyze the influence of synthetic methodology or the counterion role on both the micro- and macrostructures of the mesocates The research leading to these results received funding from FEDER-cofounded grants from Consellería de Cultura, Educación e Ordenación Universitaria, Xunta de Galicia [Grants 2017GRCGI-1682 (ED431C2017/01), 2018GRCGI-1584 (ED431C2018/13), and MetalBIONetwork (ED431D2017/01)], from Ministerio de Ciencia, Innovación y Universidades, METALBIO (Grant CTQ2017-90802-REDT), and from Ministerio de Ciencia e Innovación, MultiMetDRUGS (Grant RED2018-102471-T) and Project PID2021-127531NB-I00 (AEI/10.13039/501100011033/FEDER, UE) SI

We present the first example of a silver double-tetranuclear cluster helicate [Ag4L2]2 obtained from a bisthiosemicarbazone ligand using electrochemical synthesis. This cluster helicate undergoes a rare desulfurization process in chloroform giving rise to a cationic silver dihelicate [Ag2(H2L)2]SO4. This is the first silver mediated desulfurization reaction., FEDER cofunded-grants: from Consellería de Cultura, Educación e Ordenación Universitaria, Xunta de Galicia, 2017 GRC GI-1682 (ED431C 2017/01), 2018 GRC GI-1584 (ED431C 2018/13), MetalBIO Network (ED431D 2017/01), Ministerio de Ciencia, Innovación y Universidades, METALBIO (CTQ2017-90802-REDT) and MultiMetDrugs (RED2018-102471-T).

The coordination of metal ions to a carbamate ligand triggers its hydrolysis, which ends up in self-immolation of the complex releasing new metal species, a pendant molecule (A) and CO2.

The title compound 5-methyl-1,3- bis (3-nitrobenzyl)pyrimidine-2,4(1 H ,3 H )-dione was obtained by reaction of thymine with 3-nitrobenzylbromide in the presence of cesium carbonate. Characterization of the product was achieved by NMR spectroscopy and its stability was probed in basic condition using UV-Visible analysis. Furthermore, the molecular structure was confirmed by X-ray diffraction analysis. The compound crystallizes in orthorhombic Pna 21 space group with unit cell parameters a = 14.9594 (15) A, b = 25.711 (3) A, c = 4.5004 (4) A, V = 1731.0 (3) A 3 and Z = 4. The crystal packing of the title compound is stabilized by intermolecular hydrogen bond, π···π and C−H···π stacking interactions. The intermolecular interactions were furthermore analyzed through the mapping of different Hirshfeld surfaces. The two-dimensional fingerprint revealed that the most important contributions to these surfaces come from O···H (37.1%), H···H (24%) and H···C/C···H (22.6%) interactions. The interaction energies stabilizing the crystal packing were calculated and were presented graphically as framework energy diagrams. Finally, the energy-framework analysis reveals that π···π and C−H···π interactions energies are mainly dispersive and are the most important forces in the crystal.

The pressing problems of water scarcity in many parts of the planet make water desalination one of the technological solutions for guaranteeing the fresh water supply. However, desalination processes require high energy consumption, mainly provided by fossil fuels. The integration of renewable energy sources into desalination processes is a promising option for decarbonizing the desalination sector. As most water-scarce regions with access to seawater frequently have high solar irradiation levels, it seems appropriate to exploit the sun to power the desalination process. This work presents the assessment of two integrated solar power and desalination systems regarding efficiency and water production. Two desalination processes (multi-effect distillation and reverse osmosis) are studied for potential coupling with the combined cycle of a central receiver solar plant to produce electricity and freshwater. In the case of the multi-effect distillation plant, it is integrated by replacing the Rankine cycle condenser of the combined cycle. In the case of the reverse osmosis plant, it is powered by the electricity generated from the combined cycle. For this comparison, the 21st of March has been considered as the design point and Almería (in the Southeast of Spain) as the plant location. The results show that the thermal cogeneration option renders a worse outcome (thermal efficiency of 50.2% for LT-MED case) than the decoupled generation of electricity and water (thermal efficiency of 53.3% for RO case), producing 18% less fresh water than the RO configuration (3831 m3/d vs. 4640 m3/d), due to the 6% penalty in the efficiency of the Rankine power cycle in the MED configuration as a result of increasing the condensation temperature from 42.6 °C to 70 °C.

The use of thermal evaporation processes, such as multieffect distillation (MED) and membrane distillation (MD), is presented as a very interesting option to regenerate salt solutions when a closed-loop system is considered in a salinity gradient power heat engine (SGP-HE). It is due to the possible increase in the operating temperature of the evaporation processes by the use of working fluids preventing ions from scaling formation. This chapter shows the potential of both thermal evaporation processes in terms of thermal energy consumption to regenerate the salt solutions used in an SGP-HE. Several case studies are presented for MED and MD, using three different salt solutions: sodium chloride (NaCl), lithium chloride (LiCl), and potassium acetate (KAc) as working fluids. Results prove the high potential of both thermal evaporation processes to regenerate these salts, achieving minimum values of specific thermal energy consumption of 21.3 kWh/m3 in MED for concentrating a solution of NaCl from 1 to 5 M and 302 kWhth/m3 from 1.8 to 3.6 M for MD.

An efficient synthetic protocol was devised for the preparation of five cationic ruthenium-arene complexes bearing imidazol(in)ium-2-dithiocarboxylate ligands from the [RuCl2(p-cymene)]2 dimer and 2 equiv of an NHC·CS2 zwitterion. The reactions proceeded cleanly and swiftly in dichloromethane at room temperature to afford the expected [RuCl(p-cymene)(S2C·NHC)]Cl products in quantitative yields. When the [RuCl2(p-cymene)]2 dimer was reacted with only 1 equiv of a dithiolate betaine under the same experimental conditions, a set of five bimetallic compounds with the generic formula [RuCl(p-cymene)(S2C·NHC)][RuCl3(p-cymene)] was obtained in quantitative yields. These novel, dual anionic and cationic ruthenium-arene complexes were fully characterized by various analytical techniques. NMR titrations showed that the chelation of the dithiocarboxylate ligands to afford [RuCl(p-cymene)(S2C·NHC)]+ cations was quantitative and irreversible. Conversely, the formation of the [RuCl3(p-cymene)]- anion was limited by an equilibrium, and this species readily dissociated into Cl- anions and the [RuCl2(p-cymene)]2 dimer. The position of the equilibrium was strongly influenced by the nature of the solvent and was rather insensitive to the temperature. Two monometallic and two bimetallic complexes cocrystallized with water, and their molecular structures were solved by X-ray diffraction analysis. Crystallography revealed the existence of strong interactions between the azolium ring protons of the cationic complexes and neighboring donor groups from the anions or the solvent. The various compounds under investigation were highly soluble in water. They were all strongly cytotoxic against K562 cancer cells. Furthermore, with a selectivity index of 32.1, the [RuCl(p-cymene)(S2C·SIDip)]Cl complex remarkably targeted the erythroleukemic cells vs mouse splenocytes., info:eu-repo/semantics/published

The hydrolysis of 2-methyl-2 H -1,2,4-benzothiadiazine 1,1-dioxide (2) during crystallization under humidity (85 %) conditions, lead to N -(2-( N -methylsulfamoyl)phenyl)formamide as second step hydrolysis product, identified in the proposed degradation mechanism. Crystal of N -(2-( N -methylsulfamoyl)phenyl)formamide C 8 H 10 N 2 O 3 S (4), was obtained and characterized. The molecular structure determination was carried out with MoKα X-ray and data measured at 100 K. The compound 4 crystallizes in triclinic P 1 space group with unit cell parameters a = 4.8465(4) A, b = 8.1942(9) A, c = 11.8686(13) A, α = 77.080(4)°, β = 82.069(4)°, γ = 80.648(4)°, V = 450.76 (8) A 3 and Z = 2. The crystal structure is stabilized by intramolecular N-H···O and intermolecular C-H···O and N-H···O hydrogen bonds that extended as infinite 1D chain along [100]. Stabilization is also ensured by oxygen-π stacking interaction between the aromatic ring and oxygen of the sulfonamide group. The analysis of intermolecular interactions through the mapping of d norm and shape-index revel that the most significant contributions to the Hirshfeld surface 40.6 and 33.9% are from H···H and O···H contacts, respectively.

The title compound corresponds to an enaminone E isomer in the solid state. X-ray structure shows that this crystallizes in the orthorrombic system, with space group Pna21 with 2 independent molecules in the asymmetric unit in a non-centrosymmetric setting. The CNNC unit forms dihedral angles of 5.9(3)/2.1(3); 19.7(3)/17.6(3)° with the pyrrole and phenol rings for molecules A and B respectively. The main differences between both molecules is the dihedral torsion between rings, their mean planes form dihedral angles of 25.45(15) and 15.38(15)° for the molecules A and B. In the asymmetric unit, molecules are linked by two weak N – H···O hydrogen bonds with set graph-motif

The self-cooling greenhouse is a concept to enable crop cultivation in adversely hot climates. It sacrifices a fraction γ of the incident solar energy to drive a refrigeration system, thus lowering the internal temperature below ambient. Heat is actively rejected to a stream of coolant such as air or water. To maintain availability of sunlight for photosynthesis, γ should be as small as possible. Nonetheless, the laws of thermodynamics dictate a minimum value of γ. Using the approach of endoreversible thermodynamics and the theory of selective blackbody absorbers, we determine ideal minimum values achievable for cases of both thermal and photovoltaic solar collection with and without solar concentration. To achieve an internal temperature 10 °C below that of the incoming coolant, a minimum γ = 0.056 is needed using multicolour absorption at maximum concentration C = 46300 – representing an absolute minimum for either type of solar collection. Without concentration (C = 1) a selective thermal collector permits minimum γ = 0.089 and a single-junction PV solar collector permits minimum γ = 0.15. We discuss briefly implications for development of a real self-cooling greenhouse to approximate the performance of these ideal cases.

Two major themes for the space sector in recent years have been the resurgence of missions to the Moon, facilitating the expansion of human presence into the Solar System, and the rapid growth in CubeSat launches. Lunar missions will play an important role in sustainable space exploration, as discussed in the Global Exploration Roadmap. The Roadmap outlines the next steps for the current and next generation of explorers and reaffirms the interest of 14 space agencies to return to the Moon. Over the past decade, a more daring approach to space innovation and the proliferation of low-cost small satellites have invited commercialization and, subsequently, have accelerated the development of miniaturized technologies and substantially reduced the costs associated with CubeSats. In this context, CubeSats are increasingly being considered as platforms for pioneering missions beyond low-Earth orbit. This paper describes a 3U nanosatellite mission to the Moon, designed as part of the UKSEDS Satellite Design Competition, capable of capturing and analysing details of the lunar environment. To achieve the primary mission objectives, a camera and an infrared spectrometer have been included to relay information about historic lunar landmarks to Earth. The design was developed to be integrated with Open Cosmos' OpenKit and reviewed by experts in the field from SSPI. The paper includes a detailed assessment of the current state of miniaturized instruments and the quality of scientific return which can be achieved by a lunar CubeSat mission. This concludes in an overall feasibility study of lunar CubeSats, a discussion of the current limitations and challenges associated with CubeSat technologies and a framework for future missions.

In this paper, we report the design, synthesis and biochemical evaluation of 2-amino-3-(7-methoxybenzo[d][1,3]dioxol-5-yl)propanoic acid 9, a myristicin derivative, from cheap and available vanillin as starting material. Compound 9 is identified as a potential precursor of natural brasiliamide derivatives. All the products are fully characterized. The crystal structure of the intermediate diethyl 2-acetamido-2-((7-methoxybenzo[d][1,3]dioxol-5-yl)methyl)malonate 16, a precursor of this amino acid, is obtained and presented. The interactions stabilizing the crystal packing of 16 were deeply analyzed by considering first the supramolecular stacking and finally, by analyzing the contacts descriptors on the Hirshfeld surface, the molecular fingerprint and the intermolecular energy. Different biochemical properties of the desired amino acid 9 and its selected precursors are investigated. In DPPH test, 9 showed the best anti-radical activity (IC50 = 80.91 μM). The enzymatic, HRP-H2O2/L012, chemiluminescence assay reveals excellent inhibitory effect on the peroxidase activity and a good antioxidant activity of all the tested compounds with the best activity for 9 (IC50 = 0.36 μM). The anti-peroxidase activity observed for compound 9 was confirmed by molecular docking exploration that allows to identify interactions in the HRP-9 complex. Docking results showed that 9 interacts with catalytic and active site residues, especially with Arg38, His42, Ser73, Phe68 and Pro139. Moreover, the inhibition of ROS production by activated HL-60 cells was moderately obtained with compounds 9 and 13. The MTS cell viability test reveals that all tested compounds, except myristicin aldehyde 13, were not cytotoxic indicating that the observed inhibition of ROS production of activated HL-60 cells was not due to cells death. Finally, physicochemical and ADME-Tox predictions suggested that compound 9 could be considered as promising drug candidate.

The effect of the ligand and/or metal-related factors on the formation of tristhiosemicarbazone metallosupramolecular complexes has been studied in this work. The crystal structures of zinc(II) and lead(II) tristhiosemicarbazone mesocates and a hydrolyzed cadmium(II) helicate let us better rationalize some factors involved in the selective formation of helicates or mesocates.

Desalting brines from Reverse Osmosis (RO) plants is one of the most promising applications of Membrane Distillation (MD) systems. The development of accurate models to predict MD system performances plays a significant role in the design of this kind of industrial applications. In this paper, a commercial-scale Permeate-Gap Membrane Distillation (PGMD) module was modelled by means of two different approaches: Response Surface Methodology (RSM) and Artificial Neural Networks (ANN). Condenser inlet temperature, evaporator inlet temperature, feed flow rate and feed water salt concentration were selected as inputs of the model, while permeate flux and Specific Thermal Energy Consumption (STEC) were chosen as responses. The prediction abilities of both RSM and ANN models were compared with further experimental data by using the Analysis of Variance (ANOVA) and the Root Mean Squared Error (RMSE). The results show that the ANN model is able to predict in a more precise way the behaviour of the module for the whole range of input variables. Thus, ANN model was used to find the optimal operating conditions, for the module operating at feed water salinity of 70 and 105 g/L, concentrations that can be reached when desalting RO brines.

An experimental characterization of the performance of two multi-channel spiral-wound air-gap membrane distillation modules at commercial-scale was carried out for seawater desalination. The only difference between them was the membrane surface areas: 7.2 m2 and 24 m2 and thus the length of the channels (1.5 and 5 m respectively). The influence of the main operating parameters (evaporator inlet temperature, condenser inlet temperature and feed flow rate) was quantified. It was observed that the trade-off between productivity and energy efficiency was mostly related to the heat recovery inside the module. This was affected by the operation and also by the design of the modules: the longer the channel, the better the thermal efficiency but the worse the productivity. Empirical models were derived for each module. Optimum values of the three operating parameters to simultaneously maximize permeate flux and minimize specific heat consumption were obtained using surface response methodology (RSM). In the longest module it was possible to find operating conditions that maximize the productivity without losing thermal efficiency, but in the shortest module a compromise had to be found between both.

This work presents the evaluation of an innovative system based on vacuum multi-effect membrane distillation modules (V-MEMD) for seawater desalination at pilot scale. This four-effect unit introduces a remarkable modification from previous V-MEMD systems, consisting of the use of the seawater feed flow as cooling in the condenser, rather than a separate circuit. Preheating the feed in the condenser improved heat efficiency (maximum gained output ratio obtained for seawater was 3.2). Maximum distillate fluxes reached 8.5 l h−1 m−2 for hot feed temperature 75 °C and feed flow rate 150 l h−1. Increasing both parameters to raise the productivity was hindered by the inability of the condenser to cope with all the steam generated in previous effects, resulting in overheating and overpressure. Furthermore, a loss of 40% of distillate production was measured due to the increase of seawater cooling temperature by 8 °C along the year. Finally, it was observed that scaling reduced distillate production up to 50%. Acid cleaning successfully removed scaling and restored the performance. Subsequently, the use of an antiscalant as a pre-treatment was sufficient to prevent it.

In this work, novel 1,4-diacetyl-3,6-bis(phenylmethyl)-2,5-piperazinedione (2) is prepared exclusively as the (R,S)-stereoisomer evidenced and confirmed by X-ray diffraction analysis. In addition, spectroscopic (NMR, IR, Raman) analyses were used to characterize the new compound. 2 crystallizes in the Pbca orthorhombic space group, with a symmetry center located at the centroid of the diketopiperazine ring. The structure of 2 is compact with the two phenyl rings folded over and under the diketopiperazine ring, conferring thereby a unique S shape to the molecule. The crystal structure is stabilized by intramolecular interactions, whereas the crystal packing is stabilized by intermolecular H-bond and C−H···π interactions. The different intermolecular interactions were confirmed using Hirshfeld surface analysis and molecular fingerprint. Molecular 2D fingerprint that quantify the different interactions highlights that H···H (58.2%), H···O/O···H (24.8%) and C···H/H···C (14.2%) account for 97.2% of all contacts. The topology of the interaction energy in the crystal structure is obtained and described. The Cremer and Pople puckering parameters indicate that the diketopiperazine ring adopts a flattened chair conformation with Θ = 0.00 ° and Q = 0.2233 (11) A. Moreover, a computational investigation revealed that the optimized structure of 2 using DFT calculation shows excellent agreement with the experimental data. As potential pharmacological active molecule, the molecular docking on breast cancer resistance protein (BCRP) reveals that 2 could interacts with the binding domain residues Phe728, Tyr949, Ser975 and Val978 and could be consider as promising BCRP inhibitor.

© 2018 Desalination Publications. All rights reserved. A dual stage PRO process has been proposed for power generation from a salinity gradient across a semi-permeable membrane. Both closed-loop and open-loop dual stage PRO system were evaluated using 2 M NaCl and Dead Sea as draw solutions, whereas the feed solution was either fresh water or seawater. The impact of feed salinity gradient resource and feed pressure on the net power generation and water flux were evaluated. The results showed that power density in stage one reached a maximum amount at ΔP = p/2, but the maximum net power generation occurred at ΔP = p/2. This result was mainly attributed to the variation of net driving pressure in stage one and two of the PRO process. The dual stage PRO process was found to perform better at high osmotic pressure gradient across the PRO membrane, for example when Dead Sea brine or highly concentrated NaCl was the draw solution. Total power generation in the dual stage PRO process was up to 40% higher than that in the conventional PRO process. This outcome was achieved through harvesting the rest of the energy remaining in the diluted draw solution. Therefore, a dual stage PRO process has the potential of maximizing power generation from a salinity gradient resource.

The reaction of [RuCl2(p-cymene)]2 with potassium O-ethylxanthate and a set of nine representative Ph2P-X-PPh2 bidentate phosphines (dppm, dppe, dppp, dppb, dpppe, dppen, dppbz, dppf, and DPEphos) afforded monometallic [Ru(S2COEt)2(diphos)] chelates 1-9 in 62-96% yield. All the products were fully characterized by using various analytical techniques and their molecular structures were determined by X-ray crystallography. They featured a highly distorted octahedral geometry with a S-Ru-S bite angle close to 72° and P-Ru-P angles ranging between 73° and 103°. Bond lengths and IR stretching frequencies recorded for the anionic xanthate ligands strongly suggested a significant contribution of the EtO+[double bond, length as m-dash]CS22- resonance form. 1H NMR and XRD analyses showed that the methylene protons of the ethyl groups were diastereotopic due to a strong locking of their conformation by a neighboring phenyl ring. On cyclic voltammetry, quasi-reversible waves were observed for the Ru2+/Ru3+ redox couples with E1/2 values ranging between 0.65 and 0.80 V vs. Ag/AgCl. The activity of chelates 1-9 was probed in three catalytic processes, viz., the synthesis of vinyl esters from benzoic acid and 1-hexyne, the cyclopropanation of styrene with ethyl diazoacetate, and the atom transfer radical addition of carbon tetrachloride and methyl methacrylate. In the first case, 31P NMR analysis of the reaction mixtures showed that the starting complexes remained mostly unaltered despite the harsh thermal treatment that was applied to them. In the second case, monitoring the rate of nitrogen evolution revealed that all the catalysts under investigation behaved similarly and were rather slow initiators. In the third case, [Ru(S2COEt)2(dppm)] was singled out as a very active and selective catalyst already at 140 °C, whereas most of the other complexes resisted degradation up to 160 °C and were only moderately active. Altogether, these results were in line with the high stability displayed by [Ru(S2COEt)2(diphos)] chelates 1-9.

Nine representative [Ru(S2CNEt2)2(diphos)] complexes were prepared in almost quantitative yields (91–97%) from [RuCl2(p-cymene)]2, sodium diethyldithiocarbamate trihydrate, and a diphosphine (dppm, dppe, dppp, dppb, dpppe, dppen, dppbz, dppf, or DPEphos), using a novel, straightforward, one-pot procedure. The recourse to a monomodal microwave reactor was instrumental in reaching the thermodynamic equilibria favoring the targeted monometallic trichelates. All the products were fully characterized by using various analytical techniques and the molecular structures of seven of them were determined by X-ray crystallography. NMR, XRD, and IR spectroscopies evidenced a significant contribution of the thioureide resonance form Et2N+=CS22– to the electronic structure of the 1,1-dithiolate ligand. MS/MS spectrometry showed the formation of phosphine-free [Ru(S2CNEt2)2]+ cations in the gas phase, except when starting from [Ru(S2CNEt2)2(dppbz)]. The activity of the nine complexes was probed in three different catalytic processes, viz., the cyclopropanation of styrene with ethyl diazoacetate, the synthesis of vinyl esters from benzoic acid and 1-hexyne, and the atom transfer radical addition (ATRA) of carbon tetrachloride and methyl methacrylate. In the first two reactions, the saturated trichelates were poorly efficient. This was most likely due to their high stability, which prevented the formation of coordinatively unsaturated species. Contrastingly, with a turnover number of 2000 and an initial turnover frequency of 2080 h–1 for a 0.05 mol% catalyst loading, the [Ru(S2CNEt2)2(dppm)] complex emerged as a very robust, latent ATRA initiator, whose activity matched or outperformed those displayed by the most efficient ruthenium catalysts described so far.

Membrane distillation (MD) is an emerging thermal-based membrane technology that has the capacity to treat a wide range of feed waters, including high salinity brines and wastewater. Compared with pressure-driven processes, MD has the following advantages: low electrical energy consumption, complete removal of non-volatile solutes and ambient operating pressures. On the other hand, membrane fouling and pore wetting remain a challenge holding back its wider industrial implementation. To manage this issue, effective pretreatment and cleaning strategies are essential, as with other membrane processes. Despite the importance of these aspects for achieving a stable and reliable water treatment process, far too little attention has been paid to them in the MD literature. Evidence of this is that a comprehensive review on both membrane cleaning and pretreatment in MD is still lacking, despite the large and growing number of publications related to the technology. In this work, we first provide an overview of the three main types of fouling present in MD: inorganic, organic and biological fouling. After this we review, in detail, the use of pretreatment protocols in a range of MD applications, highlighting their efficacy in preventing fouling and ensuring stable performance. Next, we review the use of state-of-the-art chemical and physical cleaning strategies and discuss the development of ‘self-cleaning’ membranes that are superhydrophobic or omniphobic. Finally, future research directions are suggested, with the aim of helping researchers working in this field to develop membrane distillation technology towards wider commercial implementation.

We present in this study the synthesis and characterization of a new 3,3-dimethyl-substituted 1,2,4-benzothiadiazine 1,1-dioxide. 3,3-dimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide 10, was obtained by reacting 2-aminobenzenesulfonamide with acetone. The molecular structures of the starting sulfonamide and the new benzothiadiazine were obtained by X-ray diffraction analysis and the interactions like hydrogen bonds stabilizing the crystal packing were discussed. The contacts are confirmed by non-covalent interaction analysis. Analyses of Hirshfeld surface mapped over di, de, dnorm and shape-index were further used to identify the intermolecular interactions. The fingerprint histogram allow to show that H···H (45.7%) and O···H (30.1%) contacts are the dominant interactions in the crystal packing of 10. The effects of the molecular environment were accessed by analyzing the electron density isosurface and the 3D-topology of energy frameworks. The prediction of physicochemical properties suggested that 10 could be considered as a lead-like drug. Therefore, molecular docking study was performed on the α-amino-3‑hydroxy-5-methyl-4-isoxazolepropionic acid receptor (AMPAR) and suggested that 10 could interact with the allosteric site located on the ligand binding domain of AMPAR and could be a positive allosteric modulator. Docking results show that 10 can bind in a symmetrical way in the GluA2 ligand binding domain with two molecules at the dimer interface. The results also demonstrated that the presence of two methyl groups at the 3-position of the thiadiazine ring induced rotation of 10 in the binding site leading to close contacts with Pro494, Ser497, Ser729 and Ser754.

The feasibility of pressure-retarded osmosis (PRO) for power generation was evaluated with consideration of the energy inputs and losses in the process. The effects of the concentration polarization, reverse salt diffusion, and external resistance at the membrane porous layer were quantified, for the first time, along the membrane module to determine their contributions to the energy loss in the PRO process. Concentration polarization was responsible for up to 40% of the energy loss during the PRO process. However, increasing the PRO membrane modules from 1 to 4 resulted in a variable increase of the energy output depending on the salinity gradient. The energy requirements for draw and feed solution pretreatment were estimated to be over 38% of the total energy inputs. Results showed that coupling seawater (SW) with river water (RW) was unable to generate sufficient energy to compensate for the energy inputs and losses during the PRO process. With 0.39 kwh/m 3 maximum specific energy in the PRO process, the energy yield of reverse osmosis brine (ROB)-wastewater (WW) salinity gradient was slightly greater than the total energy inputs, although using Dead Sea-SW/ROB salinity gradient was more promising. Overall, the primary current limitation is the lack of suitable PRO membranes that can withstand a high hydraulic pressure.

In this paper, a commercial spiral wound PGMD module was modeled and optimized for seawater desalination using Response Surface Methodology (RSM). Permeate flux (P flux ) and specific thermal energy consumption (STEC) were the main performance parameters to optimize, while evaporator inlet temperature (T evap ), condenser inlet temperature (T cond ) and feed flow rate (F) were the three operating parameters chosen. Analysis of variance (ANOVA) was used to evaluate statistically the response surface models. According to the study, T evap had the strongest effect on P flux and STEC, increasing the former and decreasing the latter, F increased both responses, and T cond had a weak effect on P flux and practically none on STEC. The models were validated with further experimental data and a good correlation between experimental and predicted values of the responses was obtained for P flux and STEC respectively. An optimization was performed to determine the operating conditions that produce a maximum value of P flux and a minimum value of STEC simultaneously. The result of the multiple responses optimization using desirability function was a maximum P flux of 2.66 l/h·m 2 and a minimum STEC of 255.8 kWh/m 3 .

© 2017 Elsevier Ltd This work proposes an analysis of conventional (single stage) and dual stage Closed-Loop Pressure Retarded Osmosis (CLPRO) for power generation from a salinity gradient resource. Model calculations were performed taking into account the influence of operating parameters such as the draw solution concentration, membrane area, and draw solution pressure on the performance of the CLPRO process. Modeling results showed that the dual stage CLPRO process outperformed the conventional CLPRO process and power generation increased 18% by adding a second stage of PRO membrane. Multi-Effect Distillation (MED) was selected for the regeneration of the draw solution taking advantage of an available source of waste heat energy. The performance of MED process has been assessed by investigating two key parameters: the specific thermal consumption and the specific heat transfer area. The model calculations showed that the power generation by the single and dual stage CLPRO was higher than the electrical power consumption by the MED plant. In the case of the power generation obtained by the dual stage CLPRO, it was 95% higher than the electrical power consumption by the MED plant, proving the possibility of using low-grade heat for producing electricity from a salinity gradient resource.

Enyne-substituted benzoisothiazole derivatives have been synthesised under one-pot, operationally simple conditions using 2-iodo-N-(trimethylsilylethynyl)benzenesulfonamides and terminal alkynes as starting materials and a palladium–copper-based catalytic system. The structure of these heterocycles has been demonstrated by NMR spectroscopy and confirmed by X-ray crystallographic analysis. A plausible reaction mechanism has been proposed.

The present study evaluates the feasibility of applying forward osmosis (FO) process for the pretreatment of feed solution to a Multi Stage Flash (MSF) desalination plant. For the first time, real brine reject and real seawater were used as the draw solution and the feed solution, respectively in the FO process. The FO pretreatment is expected to dilute the brine reject and reduce the concentration of divalent ions, which are responsible for scale formation on the surface of heat exchanger in the MSF evaporator unit. The FO experiments were performed at different draw solution temperatures ranging between 25 and 40 °C, different draw and feed solutions flowrates and different membrane orientations. A maximum average membrane flux of 22.3 L/m2·h was reported at a draw solution temperature of 40 °C and 0.8 and 2.0 LPM flow rate of draw and feed solutions, respectively. The experimental results also revealed the process sensitivity to the feed solution temperature. It was found that the average membrane flux in the FO process operating at 0.8 and 2 LPM draw and feed solution flow rates, respectively was 16.9 L/m2·h at 25 °C brine temperature but increased to 22.3 L/m2·h at 40 °C brine temperature. These membrane fluxes resulted in 3% and 8.5% dilution of the draw solution at 25 °C and 40 °C temperatures, respectively. The average membrane flux in the FO mode was equal to that in the PRO mode at low flow rates but it was lower than that in the PRO mode at high flow rates of the feed and draw solutions. The outcomes of the study are very promising with regard to membrane flux and dilution of draw solution. This research is made possible by NPRP award (NPRP10-0117-170176) from Qatar National Research Fund (QNRF). The statements made herein are solely the responsibility of the authors. In addition, the authors wish to thank Qatar Foundation for the financial support provided to one of the co-authors through a graduate sponsorship research award ( GSRA4-2-0402-17013 ). The authors also wish to thank Qatar Electricity and Water Company (QEWC) for the supply of brine. Scopus

In this work, the salinity of permeate obtained with membrane distillation (MD) in pilot scale systems was analyzed. Experiments were performed with three different spiral-wound commercial modules, one from Solar Spring with 10 m2 surface membrane area and two from Aquastill with 7.2 and 24 m2. Intermittent operation meant that high permeate conductivity was measured in the beginning of each experiment, which was gradually decreasing until reaching a constant value (3&ndash, 143 &micro, S&middot, cm&minus, 1 for seawater feed). The final quality reached did not depend on operating conditions, only the time it took to reach it. This can be because the permeate flux dilutes the minimal feed leak taking place through pinholes in the membranes. Larger feed leak through the membrane was observed when operating in vacuum-enhanced air-gap MD configuration (V-AGMD), which is compatible with this explanation. However, for the increase of feed leak with salinity (up to 1.8 M), a conclusive explanation cannot be given. Pore wetting due to crystallization is discarded because the high permeate quality was recovered after washing with distilled water. More studies at higher salinities and also at membrane level are required to investigate this.

We herein describe the straightforward synthesis of a stable pyridyl(4-methoxyphenyl)iodonium salt and its [18F] radiolabeling within a one-step, fully automated and cGMP compliant radiosynthesis of [18F]UCB-H ([18F]7), a PET tracer for the imaging of synaptic vesicle glycoprotein 2A (SV2A). Over the course of 1 year, 50 automated productions provided 34 ± 2% of injectable [18F]7 from up to 285 GBq (7.7 Ci) of [18F]fluoride in 50 min (uncorrected radiochemical yield, specific activity of 815 ± 185 GBq/μmol). The successful implementation of our synthetic strategy within routine, high-activity, and cGMP productions attests to its practicality and reliability for the production of large doses of [18F]7. In addition to enabling efficient and cost-effective clinical research on a range of neurological pathologies through the imaging of SV2A, this work further demonstrates the real value of iodonium salts for the cGMP 18F-PET tracer manufacturing industry, and their ability to fulfill practical and regulatory ...