“Quad-band flexible magnesium zinc ferrite (MgZnFe2O4)-based double negative metamaterial for microwave applications”

This article presents vertically coupled, rectangular complementary split-ring resonator-shaped quad-band double-negative (DNG) metamaterial unit cells, that is, having both negative permittivity and permeability, which redirect negative refractive and also are not found in nature. The metamaterial is fabricated on magnesium zinc ferrite-based flexible microwave substrates, and the flexible substrates are chosen with two different concentrations of magnesium (Mg) denoted by Mg₃₀ and Mg₅₀ for 30% and 50% of Mg, which possess dielectric constants of 4.32 and 3.15 and loss tangents of 0.003 and 0.005, respectively. The proposed metamaterials are demonstrated by utilizing the CST microwave simulator, and their effective parameters are extracted according to the Nicolson-Ross-Wire method. With Mg_30, the prepared, flexible metamaterial shows measured resonances at 3.70 GHz, 7 GHz, 8.60 GHz, and 9.78 GHz, whereas with Mg₅₀ it shows the measured resonances at 4.10 GHz, 7.70 GHz, 9.33 GHz, and 10.62 GHz. Very good effective medium ratios (EMR) along with DNG properties are obtained, namely 6.5 and 5.85 for Mg₃₀ and Mg_50, respectively, with a physical dimension of 12.5 × 9.5 mm² for both of the unit cells_. Also, the electric field, magnetic field, and surface current distribution at different resonances and the polarization insensitivity at different polarization angles were observed. Thus, the designed new flexible substrate microwave materials based on DNG metamaterials are potential candidates for S-, C- and X-band applications, as well as for flexible microwave technologies.     

Spectroscopic properties of the low-lying electronic states and laser cooling feasibility for the SrI molecule

Laser cooling of a molecule with heavy nuclei is often complicated because of the density distribution of the electronic states. Here, we evaluate the feasibility of the laser cooling of the SrI molecule by calculating the potential energy curves and transition dipole moments of the ground and low-lying excited states using the multi-reference configuration interaction plus Davidson corrections (MRCI + Q) and the all-electron basis sets of ANO-RCC. The relativistic effect and the spin-orbit coupling splits are included, because both Sr and I are heavy atoms. Based on the obtained potential energy curves, we solve the Schrödinger equation of nuclear motion to determine the rovibrational energy levels and the Franck-Condon factors. The spectroscopic parameters are obtained by fitting the rovibrational energy levels with the Dunham expression. The radiation lifetimes, the Doppler and recoil temperatures between the X²Σ⁺ and the ²Π_1/2/²Π_3/2/B²Σ⁺ states are calculated. 5-color laser cooling schemes for the molecule are proposed, which can lead to the total effective Franck-Condon factors being 0.99983, 0.99979, and 0.99941 for the three transitions, respectively. All the obtained results suggest that the SrI molecule is a feasible candidate for laser cooling.     

The induction of PANoptosis in KRAS-mutant pancreatic ductal adenocarcinoma cells by a multispecific platinum complex

Science China Chemistry - Oncogenic KRAS reprograms pancreatic ductal adenocarcinoma (PDAC) cells to a state that is awfully resistant to apoptosis. An alternative coping strategy is to trigger a...     

Optimization of heterogeneous Catalyst-assisted fatty acid methyl esters biodiesel production from Soybean oil with different Machine learning methods

There is a growing attention to the bio and renewable energies due to fast depletion of fossil fuels as well as the global warming problem. Here, we developed a modeling and simulation method by means of artificial intelligence (AI) for prediction of the bioenergy production from vegetable bean oil. AI methods are well known for prediction of complex and nonlinear process. Three distinct Adaptive Boosted models including Huber regression, LASSO, and Support Vector Regression (SVR) as well as artificial neural network (ANN) were applied in this study to predict actual yield of Fatty acid methyl esters (FAME) production. All boosted utilizing the Adaptive boosting algorithm. The important influencing parameters on the biodiesel production such as the catalyst loading (CAO/Ag, wt%) and methanol to oil (Soybean oil) molar ratio were selected as the input variables of models while the yield of FAME production was selected as output. Model hyper-parameters were tuned to maintain generality while improving prediction accuracy. The models were evaluated using three distinct metrics Mean Absolute Error (MAE), Root Mean Square Error (RMSE), and R². Error rates of 8.16780E-01, 4.43895E-01, 2.06692E + 00, and 3.92713 E-01 were obtained with the MAE metric for boosted Huber, SVR, LASSO and ANN models. On the other hand, the RMSE error of these models were about 1.092E-02, 1.015E-02, 2.669E-02, and 1.01174E-02, respectively. Finally, the R-square score were calculated for boosted Huber, boosted SVR, and boosted LASSO as 0.976, 0.990, 0.872, and 0.99702, respectively. Therefore, it can be concluded that although the boosted SVR and ANN models were better models for prediction of process efficiency in terms of error, but all algorithms had high accuracy. The optimum yield of 83.77% and 81.60% for biodiesel production were observed at optimum operating values from boosted SVR and ANN models, respectively.     

Effect of thickness variations of lithium niobate on insulator waveguide on the frequency spectrum of spontaneous parametric down-conversion

We study the effect of waveguide thickness variations on the frequency spectrum of spontaneous parametric down-conversion in the periodically-poled lithium niobate on insulator (LNOI) waveguide. We analyze several variation models and our simulation results show that thickness variations in several nanometers can induce distinct effects on the central peak of the spectrum, such as narrowing, broadening, and splitting. We also prove that the effects of positive and negative variations can be canceled and thus lead to a variation-robust feature and an ultra-broad bandwidth. Our study may promote the development of on-chip photon sources in the LNOI platform, as well as opens up a way to engineer photon frequency state.     

Synthesis and properties of novel N,C,N terdentate skeleton based on 1,3-di(pyridin-2-yl)benzene moiety-new tricks for old dogs

Utilization of intermolecular Friedel-Crafts and intramolecular condensation reaction,novel 1,3-di-(pyridine-2-yl)benzene(N,C,N terdentate) skeleton with electro-withdrawing group in 6' position of pyridyl and a cyclization between 6' position of pyridyl and 6 position of benzyl ring were firstly designed and synthesized.The structures of these novel N,C,N terdentate were confirmed by NMR,MS and X-ray single crystalanalyses.The photophysical properties of these compounds were briefly explored.     

Synthesis,computational quantum chemical study,in silico ADMET and molecular docking analysis,in vitro biological evaluation of a novel sulfur heterocyclic thiophene derivative containing 1,2,3-triazole and pyridine moieties as a potential human topoisomerase IIα inhibiting anticancer agent

Computational quantum chemical study and biological evaluation of a synthesized novel sulfur heterocyclic thiophene derivative containing 1,2,3-triazole and pyridine moieties namely BTPT [2-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-6-methoxy-4-(thiophen-2-yl) pyridine] was presented in this study. The crystal structure was determined by SCXRD method. For the title compound BTPT, spectroscopic characterization like ¹H NMR, ¹³C NMR, FTIR, UV–vis were carried out theoretically by computational DFT method and compared with experimental data. Druglikeness parameters of BTPT were found through in silico pharmacological ADMET properties estimation. The molecular docking investigation was performed with human topoisomerase IIα (PDB ID:1ZXM) targeting ATP binding site. In vitro cytotoxicity activity of BTPT/doxorubicin were examined by MTT assay procedure against three human cancer cell lines A549, PC-3, MDAMB-231 with IC50 values of 0.68/0.70, 1.03/0.77 and 0.88/0.98 μM, respectively. Our title compound BTPT reveals notable cytotoxicity against breast cancer cell (MDAMB-231), moderate activity with human lung cancer cell (A-549) and less inhibition with human prostate cancer cell (PC-3) compared to familiar cancer medicine doxorubicin. From the results, BTPT could be observed as a potential candidate for novel anticancer drug development process.     

Aqueous-processed insulating polymer/nanocrystal solar cells with effective suppression of the leakage current and carrier recombination

As one of the most environmentally friendly photovoltaic(PV) conversion equipments,aqueousprocessed CdTe nanocrystal solar cells(NC SCs) have attracted great interest in recent years because of their excellent properties such as high charge-carrier mobility and broad absorption.However,two issues including interfacial recombination and leakage current seriously restrict their performance.In this paper,insulating polymer poly(vinyl pyrrolidone)(PVP) is introduced into CdTe NC SCs to solve the problems.The experimental results of transmission electron microscopy(TEM),atomic force micro scopy(AFM) and dark current measurements,etc.,demonstrate the leakage current is effectively suppressed by introducing PVP.Through further designing device structure,the reduction of interfacial recombination after introducing PVP is confirmed.By strategically taking the advantages of PVP properties(e.g.,water solubility and thermostability),the power conversion efficiency of the devices with PVP is enhanced by almost 37% compared to pure CdTe devices.This work demonstrates an effective and low-cost method to fabricate NC SCs via aqueous route.Moreover,it also proves that appropriate content of insulating polymer is of beneficial in promoting the PV performance.