First-principle calculations of anomalous spin-state excitation in LaCoO3

We investigate the different spin states of LaCoO₃ employing the state-of-the-art ab initio band structure calculations within a rotationally invariant formulation of local density approximation (LDA) + U approach. The various magnetically ordered spin states of different supercells have been studied, including the low-spin state (LS), intermediate-spin state (IS), high-spin state (HS) Co³⁺ ions, as well as all combinations among these three states. The ground state is correctly predicted to be an insulator nonmagnetic state. Our calculations, together with previous susceptibility measurements for IS excitations in the LS ground state, lead to the conclusion that the nonmagnetic–paramagnetic transition in LaCoO₃ at 90 K is caused by a gradual population of IS Co³⁺ ionic states. Our results show that the first thermally excited spin-state occurs from LS to an LS (Co_LS³⁺ = 87.5%)–IS (Co_IS³⁺ = 12.5%) ordered state, which can be distinguished from the LS–HS or IS state. We find that the mixture of LS–IS, LS–HS, and HS–IS spin states may develop an orbital ordering.     

Evaluation of the genetic polymorphism among Lactococcus lactis subsp. cremoris strains using comparative genomic hybridization and multilocus sequence analysis

Genetic diversity of Lactococcus lactis subsp. cremoris provides an important reservoir of industrial functions. Knowledge of strain diversity is an important step for the selection of starter cultures, because technological and sensorial attributes are strain-dependent and it may help to distinguish strains with particular technological properties and performances. In the present study, microarray-based comparative genomic hybridization (CGH) and multilocus sequence analysis (MLSA) were used to investigate the genetic variation among eight strains of Lactococcus lactis subsp. cremoris. The CGH analysis allows strain grouping and identification of absent or divergent genes involved in metabolism, amino acid biosynthesis, osmoregulation and proteolysis. The MLSA clustering of strains based on the partial sequence of eight genes shows good correlation with the CGH grouping. Strains HP, ATCC 19257 and Wg2 were clustered together, followed by E8, and finally SK11 was in a separate cluster. The combined information provides genetic markers for distinguishing between strains and their variants. By selecting strains according to their genetic profiles, compatible and complementary mixed starters can be formulated, opening new avenues for industrial applications.     

SAFT-VNDN: A Socially-Aware Forwarding Technique in Vehicular Named Data Networking

Vehicular Social Networks (VSNs) is the bridge of social networks and Vehicular Ad-Hoc Networks (VANETs). VSNs are promising as they allow the exchange of various types of contents in large-scale through Vehicle-to-Vehicle (V2V) and Vehicle-to-Infrastructure (V2I) communication protocols. Vehicular Named Data Networking (VNDN) is an auspicious communication paradigm for the challenging VSN environment since it can optimize content dissemination by decoupling contents from their physical locations. However, content dissemination and caching represent crucial challenges in VSNs due to short link lifetime and intermittent connectivity caused by vehicles’ high mobility. Our aim with this paper is to improve content delivery and cache hit ratio, as well as decrease the transmission delay between end-users. In this regard, we propose a novel hybrid VNDN-VSN forwarding technique based on social communities, which allows requester vehicles to easily find the most suitable forwarder or producer among the community members in their neighborhood area. Furthermore, we introduce an effective caching mechanism by dividing the content store into two parts, one for community private contents and the second one for public contents. Simulation results show that our proposed forwarding technique can achieve a favorable performance compared with traditional VNDN, in terms of data delivery ratio, average data delivery delay, and cache hit ratio.     

Impact of Treated Wastewater Reuse on Agriculture and Aquifer Recharge in a Coastal Area: Korba Case Study

Treated wastewater (TWW) reuse has increasingly been integrated in the planning and development of water resources in Tunisia. The present study aimed the evaluation of the environmental and health impact that would have the reuse of TWW for crops direct irrigation or for the recharge of the local aquifer in Korba (Tunisia). For this purpose water analyses were carried on the TWW intended for the aquifer recharge and on underground water of this area. As for underground water before recharge, no contamination by organic matter or heavy metals is shown but high salinity, nitrate, potassium and chloride concentrations are detected. The bacteriological analyses show the occurrence of faecal streptococcus, thermo-tolerant coliforms, total coliforms and E coli, but absence of salmonella. These results indicate that this water is not suitable for irrigation worse still for drinking purpose. The monitoring of TWW pollutants has demonstrated that oxygen demands (COD and BOD) do not exceed the Tunisian standards for TWW used in agriculture (NT 106.03) except for August when samples reach high values (COD = 139 mg O₂ L^− 1, BOD = 34). It is also the case for temperature, electrical conductivity (EC), salinity and pH. Heavy metal concentrations are under the detection limit. The determination of nutrients shows relatively low concentrations of nitrates, nitrites and orthophosphate (the maxima in mg L^− 1 are respectively 6.6, 5.6 and 0.92) whereas the potassium levels are high (up to 48.8 mg L^− 1) and the ammonia levels very high, reaching 60.6 mg L^− 1. As for bacteriological pollution, while no salmonella and intestinal nematods are detected, high concentrations of total coliforms, thermo-tolerant coliforms, faecal streptococci and E. coli are analysed. Consequently, the better use of TWW in this region would be the use of infiltration basins for the recharge of the deteriorated aquifer by TWW. It would give the opportunity to better the quality of the TWW reaching the groundwater by an additional treatment for bacteriological and suspended solid (TSS) contaminants while being an alternative water for the aquifer recharge and a coastal barrier against seawater intrusion.     

Molecular Regulation of Canalicular ABC Transporters

The ATP-binding cassette (ABC) transporters expressed at the canalicular membrane of hepatocytes mediate the secretion of several compounds into the bile canaliculi and therefore play a key role in bile secretion. Among these transporters, ABCB11 secretes bile acids, ABCB4 translocates phosphatidylcholine and ABCG5/G8 is responsible for cholesterol secretion, while ABCB1 and ABCC2 transport a variety of drugs and other compounds. The dysfunction of these transporters leads to severe, rare, evolutionary biliary diseases. The development of new therapies for patients with these diseases requires a deep understanding of the biology of these transporters. In this review, we report the current knowledge regarding the regulation of canalicular ABC transporters’ folding, trafficking, membrane stability and function, and we highlight the role of molecular partners in these regulating mechanisms.     

Biosourced vanillin Schiff base platform monomers as substitutes for DGEBA in thermoset epoxy

Diglycidyl ether Schiff base monomers were prepared from vanillin and various diamines. FT-IR, ¹H NMR, ¹³C NMR, and mass spectroscopy were used to determine their structure. Cured thermoset epoxies made with them were compared to commercial epoxy in terms of mechanical properties. Tensile strengths ranged from 35.1 to 60.4 MPa, Young's modulus from 3.9 to 6.9 GPa, similar to the commercial product. The glass transition ranged from 80 to 117°C, the phase transition T_α from 80 to 121°C and the storage modulus from 2 to 3.5 GPa. Thermogravimetric analysis showed that the vanillin-based epoxies were less heat resistant but had higher residual mass (20-30% wt/wt). Hydrolysis, hydrophobicity and degradation were also monitored to evaluate their potential for coating applications.     

Synthesis and Some Surface Properties of Glycine-Based Surfactants

A new group of anionic surfactants, namely sodium salts of secondary alkanesulfonamidoacetic acid, were synthesized using n-alkanesulfonyl chlorides as starting materials. These surfactants, having the formula: R–SO₂–NH–CH₂–COONa, with R = C₁₂, C₁₄, C₁₆ and C₁₈, were obtained in a simple way with quantitative yields. Different chain lengths and positional isomers of this new type of surfactants are expected to present differences in surface properties and foamability. The surface properties including critical micelle concentrations and minimal surface tensions γ_min were determined for each prepared surfactant using surface tension measurements with a Wilhelmy plate. Surface excess and minimum area per molecule at the air–water interface were determined for different concentrations at 25 and 50 °C using the Gibbs equation. The foaming power was also determined by the Bartsch method, and the results obtained were compared to those of a commercial surfactant, the linear alkylbenzenesulfonate. The stability of the foam formed was also evaluated. As expected, these surfactants exhibit good surface properties and show good foaming power.     

First-Principles Investigation of Electronic Structure Features of TbOFeAs Compound

We report a theoretical investigation on the electronic and magnetic properties of rare-earth pnictide parent compound, such as TbOFeAs. Employing first-principles method supplemented by the local spin density approximation (LSDA), we discuss the electronic structure with the incorporation of the role of Coulomb on-site repulsion (U) of Tb 4f states as well as the spin-orbit (SO) coupling on the magnetic and nonmagnetic phases. For ferromagnetic (FM) and antiferromagnetic (AFM) phases, we have determined the spin and orbital magnetic moments of Tb ions and confer the significance of the spin-orbit interaction of Tb 4f states in this parent compound. In the FM state, the reduction of Fe moment is about a factor of 3.5 with respect to AFM configuration. The most energetically favorable state is AFM configuration. Our theoretical findings surmise that the magnetic moments on Fe sites carry an AFM order. Based on LSDA + U + SO approximation, we infer that the Tb magnetic moments also carry an AFM order, albeit the spin Tb sites in TbO layer possess the same orientation as the Fe spins in FeAs layer. With the incorporation of on-site Coulomb repulsion and spin-orbit interaction in AFM state, the Fe 3d states are large near the Fermi level and this phase is illustrating a metallic behavior. Moreover, the Fermi surface topology and nesting features are presented.