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The properties of mixtures of butyltrimethylammonium bis(trifluoromethylsulfonyl)imide, [N4111][NTf2], with poly(ethyleneglycol) dimethyl ether, PEO, were described as a function of PEO chain size by molecular dynamics simulations. Both PEO chain size and mixture composition revealed to play a significant role in determining the structure and the dynamics of the fluids. The remarkably higher viscosity observed for mixtures composed by 0.25 mole fraction of PEO was attributed to the increase in the gauche population of OCCO dihedral of the polyether of longer chains. The negative solvation enthalpy (ΔsolH < 0) and entropy (ΔsolS < 0) revealed a favorable CO2 absorption by the neat and mixture systems. The CO2 absorption was higher in neat PEO, particularly considering longer chains. The gas solubility in the mixtures presented intermediate values in comparison to the neat PEO and neat ionic liquid. The CO2 solutions had their structures discussed in the light of the calculated radial and spatial distribution functions. [ABSTRACT FROM AUTHOR]

[Display omitted] • Determination of partition coefficients of VOCs alone or in mixtures. • Hydrophilic and hydrophobic DESs present high affinity towards various VOCs. • Evaluation of DESs absorption capacities using a bubble method under various conditions. • DESs can be easily regenerated and maintain their high absorption capacities. • DESs are promising absorbents to capture VOCs from industrial exhaust. Volatile organic compounds (VOCs) are primary air pollutants emitted directly from industries with adverse health effects and environmental impacts. Absorption is an attractive method to treat industrial exhaust loaded with VOCs, but most actual absorbents are often toxic and non-biodegradable. This work aims to evaluate deep eutectic solvents (DESs) as absorbents for VOCs using static and dynamic processes. The determination of vapour-liquid partition coefficient was performed for nine VOCs, from different chemical families, in eight hydrophilic and hydrophobic DESs, at different temperatures. The influence of VOC mixtures on DESs absorption capacities was determined for two different mixtures. DESs showed high absorption capacities for a variety of VOCs, without saturation even at high VOC concentration. The absorption capacities of DESs were also evaluated using a dynamic set-up which simulated an industrial absorption column. This set-up allows the modulation of the VOC flow rate, water content and column temperature. Both static and dynamic results are in good agreement. The DES based on tetrabutylammonium bromide and decanoic acid displayed high absorption capacities and versatility for the different tested VOCs, with a maximum enhancement of absorption reaching 60000-folds for 1-decene at 303 K, compared to water. The regeneration of the absorbent was carried out by several absorption/desorption cycles or after water removal, without loss of absorption capacity. The overall results show that DESs have characteristics that allow them to be considered as promising solvents for VOCs absorption. [ABSTRACT FROM AUTHOR]

The influence of the presence of a nitrile group in the cation of imidazolium-based ionic liquids on their transport properties was investigated. As these liquids can be used as electrolytes in lithium ion batteries, their mixtures with lithium salts were also considered. 1-Butyl-3-methylimidazolium bis(trifluoromethylsulphonyl)imide, [CCIm][NTf], 1-butylnitril-3-methylimidazolium bis(trifluoromethylsulphonyl)imide, [CCCNIm][NTf], and their mixtures with bis(trifluoromethylsulphonyl)imide lithium, Li[NTf], were studied. Their mass transport properties (viscosity, ionic conductivity, self-diffusion) were experimentally determined. NMR spectroscopy was also used to explore molecular organization and interactions in these systems. The addition of a cyano group increases the viscosity and the ionicity of the liquid. The effect of lithium ion is more pronounced on [CCCNIm][NTf], with interactions between Li and the nitrile group. [ABSTRACT FROM AUTHOR]

Numerous combinations of cations and anions are possible for the production of ionic liquids with fine-tuned properties once the correlation with the molecular structure is known. In this sense, computer simulations are useful tools to explain and even predict the properties of ionic liquids. However, quantum mechanical methods are usually restricted to either small clusters or short time scales so that parameterized force fields are required to study the bulk liquids. In this work, a method is proposed to enable a comparison between the quantum mechanical system and both polarizable and nonpolarizable force fields by means of the calculation of free energy surfaces for the translational motion of the anion around the cation in gas phase. This method was tested for imidazolium-based cations with 3 different anions, [BF4]−, [N(CN)2]−, and [NTf2]−. Better agreement was found with the density functional theory calculations when polarizability is introduced in the force field. In addition, the ion pair free energy surfaces reproduced the main structural patterns observed in the first coordination shell in molecular dynamics simulations of the bulk liquid, proving to be useful probes for the liquid phase structure that can be computed with higher level methods and the comparison with forcefields can indicate further improvements in their parameterization. [ABSTRACT FROM AUTHOR]

Twins traditionally retain a special status in many African societies. In Guinea-Bissau, twins are often well regarded yet still suffer from a very high mortality, especially in the perinatal and infant period. At the Bandim Health Project, a health and demographic surveillance site, we have recently established one of the first twin registries in Sub-Saharan Africa. Our short-term aim is to describe twin mortality and morbidity in order to design appropriate health interventions. Our long-term goal is a large-scale database to explore the pathogenesis of prevalent diseases; for example, diabetes mellitus, metabolic syndrome, and infectious diseases such as HIV, tuberculosis, and malaria. A major focus area is also the etiology of low birth weight and how epigenetic processes might modulate the consequences of low birth weight in Sub-Saharan Africa. For this, monozygotic twin studies represent a powerful tool. Though twin studies have been carried out by the Bandim Health Project for more than 30 years, the renewed registry described here was officially established in 2009 and includes both a cohort of newborn twins and a cohort of young and adult twins. Currently more than 1,500 twins are being followed in the two cohorts combined. We believe that the registry holds exciting possibilities and will encourage the establishment of further twin registries across the region. [ABSTRACT FROM AUTHOR]

Research on secondary metabolites (SMs) has been mostly focused on Gram-positive bacteria, especially Actinobacteria. The association of genomics with robust bioinformatics tools revealed the neglected potential of Gram-negative bacteria as promising sources of new SMs. The family Sphingobacteriaceae belongs to the phylum Bacteroidetes having representatives in practically all environments including humans, rhizosphere, soils, wastewaters, among others. Some genera of this family have demonstrated great potential as plant growth promoters, bioremediators and producers of some value-added compounds such as carotenoids and antimicrobials. However, to date, Sphingobacteriaceae’s SMs are still poorly characterized, and likewise, little is known about their chemistry. This study revealed that Sphingobacteriaceae pangenome encodes a total of 446 biosynthetic gene clusters (BGCs), which are distributed across 85 strains, highlighting the great potential of this bacterial family to produce SMs. Pedobacter, Mucilaginibacter and Sphingobacterium were the genera with the highest number of BGCs, especially those encoding the biosynthesis of ribosomally synthesized and post-translationally modified peptides (RiPPs), terpenes, polyketides and nonribosomal peptides (NRPs). In Mucilaginibacter and Sphingobacterium genera, M. lappiensis ATCC BAA-1855, Mucilaginibacter sp. OK098 (both with 11 BGCs) and Sphingobacterium sp. 21 (6 BGCs) are the strains with the highest number of BGCs. Most of the BGCs found in these two genera did not have significant hits with the MIBiG database. These results strongly suggest that the bioactivities and environmental functions of these compounds, especially RiPPs, PKs and NRPs, are still unknown. Among RiPPs, two genera encoded the production of class I and class III lanthipeptides. The last are associated with LanKC proteins bearing uncommon lyase domains, whose dehydration mechanism deserves further investigation. This study translated genomics into functional information that unveils the enormous potential of environmental Gram-negative bacteria to produce metabolites with unknown chemistries, bioactivities and, more importantly, unknown ecological roles.Graphical abstract: Research on secondary metabolites (SMs) has been mostly focused on Gram-positive bacteria, especially Actinobacteria. The association of genomics with robust bioinformatics tools revealed the neglected potential of Gram-negative bacteria as promising sources of new SMs. The family Sphingobacteriaceae belongs to the phylum Bacteroidetes having representatives in practically all environments including humans, rhizosphere, soils, wastewaters, among others. Some genera of this family have demonstrated great potential as plant growth promoters, bioremediators and producers of some value-added compounds such as carotenoids and antimicrobials. However, to date, Sphingobacteriaceae’s SMs are still poorly characterized, and likewise, little is known about their chemistry. This study revealed that Sphingobacteriaceae pangenome encodes a total of 446 biosynthetic gene clusters (BGCs), which are distributed across 85 strains, highlighting the great potential of this bacterial family to produce SMs. Pedobacter, Mucilaginibacter and Sphingobacterium were the genera with the highest number of BGCs, especially those encoding the biosynthesis of ribosomally synthesized and post-translationally modified peptides (RiPPs), terpenes, polyketides and nonribosomal peptides (NRPs). In Mucilaginibacter and Sphingobacterium genera, M. lappiensis ATCC BAA-1855, Mucilaginibacter sp. OK098 (both with 11 BGCs) and Sphingobacterium sp. 21 (6 BGCs) are the strains with the highest number of BGCs. Most of the BGCs found in these two genera did not have significant hits with the MIBiG database. These results strongly suggest that the bioactivities and environmental functions of these compounds, especially RiPPs, PKs and NRPs, are still unknown. Among RiPPs, two genera encoded the production of class I and class III lanthipeptides. The last are associated with LanKC proteins bearing uncommon lyase domains, whose dehydration mechanism deserves further investigation. This study translated genomics into functional information that unveils the enormous potential of environmental Gram-negative bacteria to produce metabolites with unknown chemistries, bioactivities and, more importantly, unknown ecological roles. [ABSTRACT FROM AUTHOR]