The changes in permselectivities with an increasing number of MLD cycles were rationalized using the dielectric, steric, and electrostatic ion exclusion mechanisms, which are related to the membrane material, pore size, and fixed charge, respectively. These relations open a path for the rational design of nanofiltration membranes with tailored selectivity by tuning the properties of the MLD layer. Filtration results of natural brackish groundwater using the MLD modified membranes agreed with the single salt experiments. As a result, water hardness was 26% lower for the permeate obtained using the MLD-modified membranes, which were found stable even during a 24 h filtration run. These results highlight the practical potential of this approach in enhancing water softening efficiency.COTI-2 is a novel anticancer thiosemicarbazone in phase I clinical trial. However, the effects of metal complexation (a main characteristic of thiosemicarbazones) and acquired resistance mechanisms are widely unknown. Therefore, in this study, the copper and iron complexes of COTI-2 were synthesized and evaluated for their anticancer activity and impact on drug resistance in comparison to metal-free thiosemicarbazones. Investigations using Triapine-resistant SW480/Tria and newly established COTI-2-resistant SW480/Coti cells revealed distinct structure-activity relationships. SW480/Coti cells were found to overexpress ABCC1, and COTI-2 being a substrate for this efflux pump. This was unexpected, as ABCC1 has strong selectivity for glutathione adducts. The recognition by ABCC1 could be explained by the reduction kinetics of a ternary Cu-COTI-2 complex with glutathione. Thus, only thiosemicarbazones forming stable, nonreducible copper(II)-glutathione adducts are recognized and, in turn, effluxed by ABCC1. This reveals a crucial connection between copper complex chemistry, glutathione interaction, and the resistance profile of clinically relevant thiosemicarbazones.The detailed understanding of kinetic and phase dynamics taking place in lithium-ion batteries (LIBs) is crucial for optimizing their properties. It was previously reported that Fe1-xS/C nanocomposites display a superior performance as anode materials in LIBs. However, the underlying lithium storage mechanism was not entirely understood during the 1st cycle. HDAC inhibitor In this work, in operando synchrotron techniques are used to track lithium storage mechanisms during the 1st (de)-lithiation process in the Fe1-xS/C nanocomposite. The combination of in operando techniques enables the uncovering of the phase fraction alternations and crystal structural variations on different length-scales. Additionally, the investigation of kinetic processes, morphological changes, and internal resistance dynamics is discussed. These results reveal that the phase transition of Fe1-xS → Li2Fe1-xS2 → Fe0 + Li2S occurs during the 1st lithiation process. The redox reaction of Fe2+ + 2e- ⇌ Fe0 and the Fe K-edge X-ray absorption spectroscopy (XAS) transformation process are confirmed by in operando XAS. During the 1st de-lithiation process, Fe0 and Li2S convert to Li2-yFe1-xS2 and Li+ is extracted from Li2S to form Li2-yS. The phase transition from Li2S to Li2-yS is not detected in previous reports. After the 1st de-lithiation process, amorphous lithiated iron sulfide nanoparticles are embedded within the remaining Li2S matrix.The prediction and mechanism analysis of hepatotoxicity of contaminants, because of their various phenotypes and complex mechanisms, is still a key problem in environmental research. We applied a toxicological network analysis method to predict the hepatotoxicity of three hexabromocyclododecane (HBCD) diastereoisomers (α-HBCD, β-HBCD, and γ-HBCD) and explore their potential mechanisms. First, we collected the hepatotoxicity related genes and found that those genes were significantly localized in the human interactome. Therefore, these genes form a disease module of hepatotoxicity. We also collected targets of α-, β-, and γ-HBCD and found that their targets overlap with the hepatotoxicity disease module. Then, we trained a model to predict hepatotoxicity of three HBCD diastereoisomers based on the relationship between the hepatotoxicity disease module and targets of compounds. We found that 593 genes were significantly located in the hepatotoxicity disease module (Z = 11.9, p less then 0.001) involved in oxidative stress, cellular immunity, and proliferation, and the accuracy of hepatotoxicity prediction of HBCD was 0.7095 ± 0.0193 and the recall score was 0.8355 ± 0.0352. HBCD mainly affects the core disease module genes to mediate the adenosine monophosphate-activated kinase, p38MAPK, PI3K/Akt, and TNFα pathways to regulate the immune reaction and inflammation. HBCD also induces the secretion of IL6 and STAT3 to lead hepatotoxicity by regulating NR3C1. This approach is transferable to other toxicity research studies of environmental pollutants.Uncontrollable electrochemical deposition of Li2S has negative impacts on the electrochemical performance of lithium-sulfur batteries, but the relationship between the deposition and the surface defects is rarely reported. Herein, ab initio molecular dynamics (AIMD) and density functional theory (DFT) approaches are used to study the Li2S deposition behaviors on pristine and defected graphene substrates, including pyridinic N (PDN) doped and single vacancy (SV), as well as the interfacial characteristics, in that such defects could improve the polarity of the graphene material, which plays a vital role in the cathode. The result shows that due to the constraint of molecular vibration, Li2S molecules tend to form stable adsorption with PDN atoms and SV defects, followed by the nucleation of Li2S clusters on these sites. Moreover, the clusters are more likely to grow near these sites following a spherical pattern, while a lamellar pattern is favorable on pristine graphene substrates. It is also discovered that PDN atoms and SV defects provide atomic-level pathways for the electronic transfer within the Li2S-electrode interface, further improving the electrochemical performance of the Li-S battery. It is found for the first time that surface defects also have strong impacts on the deposition pattern of Li2S and provide electronic pathways simultaneously. Our work demonstrated the interior relationship between the surface defects in carbon substrates and the stability of Li2S precipitates, which is of high significance to understand the electrochemical kinetics and design Li-S battery with long cycle life.