Topology Driven And Soft Phonon Mode Enabled Na-ion Diffusion In Quaternary Chalcogenides, Na3ZnGaX4 (X = S, And Se)

The compounds Na3ZnGaX4 (X = S, Se) are potential solid electrolyte materials in sodium-based batteries, which have certain advantages over oxide materials and have shown significant ionic conductivity at ambient temperature. In this paper, we bring out atomic-level features of the diffusion process in these new materials using the microscopic techniques of inelastic neutron scattering (INS), Quasi elastic neutron scattering (QENS), and ab initio molecular dynamics (AIMD) simulations. The insights obtained from these techniques are unique and not available from other macroscopic experiments. Neutron scattering experiments have been performed at temperatures from 100 to 700 K. The simulations have been carried out up to 900 K. We have calculated the phonon spectra and the space-time correlation functions and found good agreement with the results of the neutron scattering experiments. The simulations enable detailed analysis of the atomic-site dependent dynamical information. We observe low-energy phonon modes of ∼6 meV involving the vibrations of certain Na atoms in the lattice. This reveals that the Na at 32g Wyckoff sites (Na2) has sufficiently shallow potential among the two available crystallographic sites. This shallow potential facilitates diffusion. Furthermore, the specific structural topology of the network of interconnected zig-zag chains of the Na2 atomic sites provides the low-barrier energy pathways for diffusion. A small fraction of vacancy defects appears essential for diffusion. We further observe that the Na2 atoms undergo jump-like diffusion to the vacant next or the 2nd next Neighbour sites at ∼4 Å. While the QENS experiments reveal the jump-like diffusion and its time scale, detailed analysis of the AIMD simulations shows that the jumps appear mostly along zig-zag chains of the Na2 sites in the tetragonal ab-plane, as well as between the chains along the c-axis. The net diffusion is essentially 3-dimensional, with little anisotropy despite the anisotropy of the tetragonal crystal structure

Data mining multiple stakeholders’ responses to declining schizothorax fishery in the lakes of Kashmir, India

This study documented the historical perspective of lake fisheries in Kashmir, India, estimated the trends in fish production using the Kane’s cross impact analysis and the stakeholders’ willingness to pay (WTP) for the restoration of Schizothorax fishery in the lakes of Kashmir. The cross impacts of introduction of carps in the lakes of Kashmir on Schizothorax fishery and total fish production are evaluated by Kane’s cross impact analysis. Considering the obvious shortcomings of logistic regression, Classification and Regression Trees (CART) has been used for data mining multiple stakeholders’ responses to make a case for sustainable development of the Schizothorax fishery in the lakes of Kashmir. On the whole, time spent on the lakes to earn their livelihoods emerged as the root node, as the single most important variable that determined WTP of stakeholders followed by income, type of stakeholder and age in the tree model. The CART analysis not only yielded the variables that determined the WTP but the pruned tree gave the hierarchy of the variables that determined WTP. The results of the study strongly made a case for a concerted multi-institutional action plan for the restoration of Schizothorax fishery in the lakes of Kashmir.Keywords: Modeling and Economic Theory, Environment: Valuation, Fisheries Economic

Understanding Lignin-Degrading Reactions of Ligninolytic Enzymes: Binding Affinity and Interactional Profile

Previous works have demonstrated that ligninolytic enzymes mediated effective degradation of lignin wastes. The degrading ability greatly relied on the interactions of ligninolytic enzymes with lignin. Ligninolytic enzymes mainly contain laccase (Lac), lignin peroxidase (LiP) and manganese peroxidase (MnP). In the present study, the binding modes of lignin to Lac, LiP and MnP were systematically determined, respectively. Robustness of these modes was further verified by molecular dynamics (MD) simulations. Residues GLU460, PRO346 and SER113 in Lac, residues ARG43, ALA180 and ASP183 in LiP and residues ARG42, HIS173 and ARG177 in MnP were most crucial in binding of lignin, respectively. Interactional analyses showed hydrophobic contacts were most abundant, playing an important role in the determination of substrate specificity. This information is an important contribution to the details of enzyme-catalyzed reactions in the process of lignin biodegradation, which can be used as references for designing enzyme mutants with a better lignin-degrading activity

Optimisation of reverse osmosis based wastewater treatment system for the removal of chlorophenol using genetic algorithms

YesReverse osmosis (RO) has found extensive applications in industry as an efficient separation process in comparison with thermal process. In this study, a one-dimensional distributed model based on a wastewater treatment spiral-wound RO system is developed to simulate the transport phenomena of solute and water through the membrane and describe the variation of operating parameters along the x-axis of membrane. The distributed model is tested against experimental data available in the literature derived from a chlorophenol rejection system implemented on a pilot-scale cross-flow RO filtration system with an individual spiral-wound membrane at different operating conditions. The proposed model is then used to carry out an optimisation study using a genetic algorithm (GA). The GA is developed to solve a formulated optimisation problem involving two objective functions of RO wastewater system performance. The model code is written in MATLAB, and the optimisation problem is solved using an optimisation platform written in C++. The objective function is to maximize the solute rejection at different cases of feed concentration and minimize the operating pressure to improve economic aspects. The operating feed flow rate, pressure and temperature are considered as decision variables. The optimisation problem is subjected to a number of upper and lower limits of decision variables, as recommended by the module’s manufacturer, and the constraint of the pressure loss along the membrane length to be within the allowable value. The algorithm developed has yielded a low optimisation execution time and resulted in improved unit performance based on a set of optimal operating conditions

Parkin–phosphoubiquitin complex reveals cryptic ubiquitin-binding site required for RBR ligase activity

RING-between-RING (RBR) E3 ligases are a class of ubiquitin ligases distinct from RING or HECT E3 ligases. An important RBR ligase is Parkin, mutations in which lead to early-onset hereditary Parkinsonism. Parkin and other RBR ligases share a catalytic RBR module but are usually autoinhibited and activated via distinct mechanisms. Recent insights into Parkin regulation predict large, unknown conformational changes during Parkin activation. However, current data on active RBR ligases reflect the absence of regulatory domains. Therefore, it remains unclear how individual RBR ligases are activated, and whether they share a common mechanism. We now report the crystal structure of a human Parkin–phosphoubiquitin complex, which shows that phosphoubiquitin binding induces movement in the 'in-between RING' (IBR) domain to reveal a cryptic ubiquitin-binding site. Mutation of this site negatively affects Parkin's activity. Furthermore, ubiquitin binding promotes cooperation between Parkin molecules, which suggests a role for interdomain association in the RBR ligase mechanism

Scope and limitations of the irreversible thermodynamics and the solution diffusion models for the separation of binary and multi-component systems in reverse osmosis process

YesReverse osmosis process is used in many industrial applications ranging from solute-solvent to solvent-solvent and gaseous separation. A number of theoretical models have been developed to describe the separation and fluxes of solvent and solute in such processes. This paper looks into the scope and limitations of two main models (the irreversible thermodynamics and the solution diffusion models) used in the past by several researchers for solute-solvent feed separation. Despite the investigation of other complex models, the simple concepts of these models accelerate the feasibility of the implementation of reverse osmosis for different types of systems and variety of industries. Briefly, an extensive review of these mathematical models is conducted by collecting more than 70 examples from literature in this study. In addition, this review has covered the improvement of such models to make them compatible with multi-component systems with consideration of concentration polarization and solvent-solute-membrane interaction

The type VII secretion system of <i>Staphylococcus aureus</i> secretes a nuclease toxin that targets competitor bacteria

The type VII protein secretion system (T7SS) plays a critical role in the virulence of human pathogens including Mycobacterium tuberculosis and Staphylococcus aureus. Here we report that the S. aureus T7SS secretes a large nuclease toxin, EsaD. The toxic activity of EsaD is neutralised during its biosynthesis through complex formation with an antitoxin, EsaG, which binds to its C-terminal nuclease domain. The secretion of EsaD is dependent upon a further accessory protein, EsaE, that does not interact with the nuclease domain, but instead binds to the EsaD N-terminal region. EsaE has a dual cytoplasmic/membrane localization and membrane-bound EsaE interacts with the T7SS secretion ATPase, EssC, implicating EsaE in targeting the EsaDG complex to the secretion apparatus. EsaD and EsaE are co-secreted whereas EsaG is found only in the cytoplasm and may be stripped off during the secretion process. Strain variants of S. aureus that lack esaD encode at least two copies of EsaG-like proteins most likely to protect themselves from the toxic activity of EsaD secreted by esaD(+) strains. In support of this, a strain overproducing EsaD elicits significant growth inhibition against a sensitive strain. We conclude that T7SSs may play unexpected and key roles in bacterial competitiveness