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Overall, this article showcases the potential and versatility of microfluidic SERS in overcoming the inherent issues in the SERS technique and also discusses the advantage of adding SERS to the arsenal of microfluidics.Various electrode materials are considered for sodium-ion batteries (SIBs) and one important prerequisite for developments of SIBs is a detailed understanding about charge storage mechanisms. Herein, we present a rigorous study about Na storage properties of ultra-small Fe3S4 nanoparticles, synthesized applying a solvothermal route, which exhibit a very good electrochemical performance as anode material for SIBs. A closer look into electrochemical reaction pathways on the nanoscale, utilizing synchrotron-based X-ray diffraction and X-ray absorption techniques, reveals a complicated conversion mechanism. Initially, separation of Fe3S4 into nanocrystalline intermediates occurs accompanied by reduction of Fe3+ to Fe2+ cations. Discharge to 0.1 V leads to formation of strongly disordered Fe0 finely dispersed in a nanosized Na2S matrix. The resulting volume expansion leads to a worse long-term stability in the voltage range 3.0-0.1 V. Adjusting the lower cut-off potential to 0.5 V, crystallization of Na2S is prevented and a completely amorphous intermediate stage is formed. Thus, the smaller voltage window is favorable for long-term stability, yielding highly reversible capacity retention, e.g., 486 mAh g-1 after 300 cycles applying 0.5 A g-1 and superior coulombic efficiencies >99.9%. During charge to 3.0 V, Fe3S4 with smaller domains are reversibly generated in the 1st cycle, but further cycling results in loss of structural long-range order, whereas the local environment resembles that of Fe3S4 in subsequent charged states. Electrokinetic analyses reveal high capacitive contributions to the charge storage, indicating shortened diffusion lengths and thus, redox reactions occur predominantly at surfaces of nanosized conversion products.Microphysiological systems (MPS) are complex and more physiologically realistic cellular in vitro tools that aim to provide more relevant human in vitro data for quantitative prediction of clinical pharmacokinetics while also reducing the need for animal testing. The PhysioMimix liver-on-a-chip integrates medium flow with hepatocyte culture and has the potential to be adopted for in vitro studies investigating the hepatic disposition characteristics of drug candidates. The current study focusses on liver-on-a-chip system exploration for multiple drug metabolism applications. Characterization of cytochrome P450 (CYP), UDP-glucuronosyl transferase (UGT) and aldehyde oxidase (AO) activities was performed using 15 drugs and in vitro to in vivo extrapolation (IVIVE) was assessed for 12 of them. Selleckchem D609 Next, the utility of the liver-on-a-chip for estimation of the fraction metabolized (fm) via specific biotransformation pathways of quinidine and diclofenac was established. Finally, the metabolite identification opportunitstudy demonstrates the integration of mathematical modelling with experimental liver-on-a-chip studies and illustrates how this approach supports generation of high quality of data from complex in vitro cellular systems.Kiwifruit puree was treated with high and normal temperatures and pressures as independent variables to determinate the structural changes of chlorophyll derivatives. Two groups of colored elution samples were identified as single component compounds by High Performance Liquid Chromatography (HPLC). In addition, the structures of the two compounds were identified and analyzed by High Resolution Mass Spectrometry (HRMS) and Nuclear Magnetic Resonance (NMR). The results of HRMS and NMR demonstrate that components 1 and 2 were hydroxymethylbilane (HMB) and red chlorophyll catabolite (RCC), respectively, and indicate that HMB and RCC were the main pigments in the chlorophyll compounds after high temperature and pressure treatment. Furthermore, the cleavage pathway of the RCC in kiwifruit puree has been discussed, which provides a theoretical basis for the color protection of kiwifruit products in the course of processing.In recent years, U3Si2 has been proposed as an alternative nuclear fuel material to uranium dioxide (UO2) because of its intrinsically high uranium density and thermal conductivity. However, the operation environment in the nuclear reactor is complex and extreme, such as in-pile neutron irradiation, and thus it is necessary to explore the radiation response behavior of U3Si2 and the physical properties of its damaged states. In the present study, first-principles calculations based on density functional theory were carried out to investigate the mechanical and electronic properties of defective U3Si2. Our results showed that the defect stability in U3Si2, except its interstitial defects, is dependent on its chemical environment. When vacancy, antisite or interstitial defects are introduced into U3Si2, its elastic modulus are decreased and its ductility is enhanced. Although the presence of defects in U3Si2 does not change its metallic nature and the electron distribution in its Fermi level, their effect on the partial chemical bonding interaction is significant. This study suggests that under a radiation environment, the created defects in U3Si2 remarkably affect its mechanical and electronic properties.While the COVID-19 pandemic continues to worsen, effective medicines that target the life cycle of SARS-CoV-2 are still under development. As more highly infective and dangerous variants of the coronavirus emerge, the protective power of vaccines will decrease or vanish. Thus, the development of drugs, which are free of drug resistance is direly needed. The aim of this study is to identify allosteric binding modulators from a large compound library to inhibit the binding between the Spike protein of the SARS-CoV-2 virus and human angiotensin-converting enzyme 2 (hACE2). The binding of the Spike protein to hACE2 is the first step of the infection of host cells by the coronavirus. We first built a compound library containing 77 448 antiviral compounds. Molecular docking was then conducted to preliminarily screen compounds which can potently bind to the Spike protein at two allosteric binding sites. Next, molecular dynamics simulations were performed to accurately calculate the binding affinity between the spikeiscovered.Curcumin derivatives B and N were developed as disaggregation agents of amyloid β (Aβ) fibrils. The detoxification provided by each compound at a concentration of 1 μM was observed in neuroblastoma cells. Furthermore, both compounds significantly rescued locomotion dysfunction in an Aβ-expressing Drosophila model of Alzheimer's disease.An aqueous room-temperature phosphorescent (RTP) probe for Gd3+ is reported based on Gd3+-induced intersystem promoting effect and the oxygen-shielding property of the Gd3+/AMP/fluorescein coordination polymer nanoparticles (CPNs). Besides selective Gd3+ detection, the results are important for harnessing the advantages of RTP detection in an aerated aqueous solution, which is difficult with current phosphors.We report the difunctional modification of an anionic cobalta bis(dicarbollide)(1-) cluster with a B(8,8')-oxygen bridging unit that provides structural rigidity and an organic alkylazide substituent(s) on the carbon atoms of the metallacarborane cage. These ions present a good binding motif for incorporation into organic molecules using Huisgen-Sharpless (2+3) cycloaddition reactions. In addition, the compounds are chiral, as verified by separation of enantiomers using HPLC on chiral stationary phases (CSPs) and provide a high electrochemical peak in the window located outside of typical signals of biomolecules.Electrochemical nitrogen reduction is a significant alternative route for synthesizing ammonia, but constructing efficient catalysts for electrochemical nitrogen fixation still faces tough challenges. In this work, Cu3P@NC (NC nitrogen-doped carbon) nanosheets were prepared via the low-temperature pyrolysis-phosphating of Cu-MOFs. When applied to the nitrogen reduction reaction, Cu3P@NC exhibited a high ammonia yield rate of 10.4 μg h-1 mg-1cat at -0.3 V (vs. RHE) and a faradaic efficiency (FE) of 6.3% at -0.1 V (vs. RHE). The outstanding performance was attributed to the large electrochemical surface area and the defects induced as a result of N doping, which helped enhance N2 adsorption. This work provides a novel strategy for preparing N-doped carbon materials for wide-ranging applications.The electronic properties and interfacial contact of the graphene-based heterostructure graphene/CrSiTe3 (Gr/CrSiTe3) are modulated by tuning the interfacial distance, along with application of an external electric field. Our first-principles calculations show that the gap is enlarged to 27.6 meV in Gr/CrSiTe3 when the interfacial distance is reduced to a distance of 2.75 Å. Gr/CrSiTe3 changes from an n-type to a p-type Schottky contact with a decrease in interfacial space. The most significant effect of applying a positive electric field is the presence of a p-type Schottky contact along with an increase of interfacial charge transfer to graphene, while an electric field in the opposite direction enhances the n-type Schottky contact effectively with a decrease of interfacial charge transfer to graphene. The Schottky contact transforms into an Ohmic contact when a positive electric field of 0.41 eV Å-1 is applied to this interface. The work proposes an approach to manipulate the interfacial properties, which can be very useful for future experimental studies and graphene-based interfaces.Four Cd(II)/diene coordination polymers (CPs) with similar 1D chain motifs exhibit different photosalient (PS) behaviours in response to UV light. The [2+2] photoreaction between the CC groups within these CPs results in diverse PS behaviours of their crystals with different CC pair arrangements. The interesting PS behaviours of these CPs can be applied in design and fabrication of advanced photoactuating materials.Functionalized carbon nanotubes (CNTs) can inhibit the self-assembly of amyloid-beta (Aβ) peptides. Under abnormal conditions, the structure of the Aβ peptides undergoes a fundamental transformation, and this transformation will induce conformational conversions of other polymerized Aβ peptides. Here, we explore the interactions between different functionalized CNTs and Aβ42 peptides by molecular dynamics simulations. Our results show that compared to the original CNTs, the highly functionalized CNTs induce different adsorption patterns of the peptides. This adsorption pattern destroys the α-helix structure and increases the β-turn and random coil content significantly. The hydrogen bonds formed by the peptide and water molecules or CNTs further reveal the reasons for the structural transformation of the peptide. Due to electrostatic interactions and π-π stacking interactions, some amino acids (such as Phe4, Lys16, Phe20, and Lys28) are tightly fixed on the surfaces, and other amino acids move around these amino acids to accelerate the unfolding and denaturation of the peptide. Our research shows that functionalized CNTs have excellent potential to inhibit the abnormal aggregation of Aβ42 peptides. Our research also provides theoretical guidance in the design and synthesis of carbon nanomedicines for protein conformation diseases.
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