The oxide interface has been studied extensively in the past decades and exhibits different physical properties from the constituent bulks. Using first-principles electronic structure calculations, we investigated the interface of CdTiO3/BaTiO3 (CTO/BTO) superlattice with ferroelectric BaTiO3. In this case, the conduction bands of CdTiO3 are composed of Cd-5s orbitals with low electron effective mass and nondegenerate dispersion, and thus expected to have high mobility. We predicted a controllable conductivity at the interface, and further analyzed how the polarization direction and strength affect the conductivity. We also explored the relationship between two components thickness and polarization. Intriguingly, the total polarization in CTO/BTO might be even larger than that of ferroelectric bulk BaTiO3. Therefore, we found a way to maximize the superlattice polarization by increasing the fraction of the CdTiO3 layers, based on the interesting dependence of the total polarization and CTO/BTO ratio.A unique 4-fold interpenetrated metal-organic framework, TIF-1, was synthesized by combining an anionic indium node with a cationic linker. This framework shows a rare type of 4-fold interpenetrated dia network, constructed from tessellation of biangular and tetragonal type metal-organic micropores. The porosity of TIF-1 is moderate due to four-fold interpenetration and charge-balancing anions. The cationic feature of this MOF may give good efficiency for selective small anion exchange or separation. In addition, the thermal stability and moderate CO2 adsorption property of the complex were studied.Fipronil and its metabolite fipronil sulfone, when found in some food products, such as eggs, have caused major public health concerns. In this study, we used gold nanorods (AuNRs) and graphene oxide (GO) nanocomposites to fabricate a layer-by-layer assembled three dimensional (3D) substrate for toxin detection by surface enhanced Raman scattering (SERS). The 4-layers of GO-AuNR 3D SERS substrate were optimized using rhodamine 6G. The optimized SERS substrate was used to detect fipronil and fipronil sulfone in spiked eggs. The obtained limit of detection was 10-8 M (∼4.4 ppb), which is below the maximum residue limit in Taiwan of 10 ppb. Egg samples spiked with fipronil (10-7 and 10-3 M) and fipronil sulfone (10-8 and 10-4 M) were measured and the maximum departure of the measured SERS intensity from the calibrated SERS intensity was ∼14%. Thus, a facile screening method for the detection of fipronil/fipronil sulfone in food-grade eggs by SERS is demonstrated.Modification of the gas permeation properties of ZIF-8 membranes using electron beam irradiation is reported. 3.8 and 3.2 fold enhancements in ideal selectivity for CO2/N2 and CO2/CH4 can be achieved with less than 1 min exposure time.Hydrophobic deep eutectic solvents (DESs) as neoteric, non-toxic, and inexpensive media have the potential to replace organic solvents in various aggregation processes. Conventional water-in-oil microemulsions are formed using mostly environmentally unfavorable toxic organic solvents as the bulk oil phase. Evidence of formation of water-in-DES microemulsions is presented. These novel assemblies are formed using a hydrophobic DES constituted of n-decanoic acid (DA) and tetra-n-butylammonium chloride (TBAC) in 2  1 mole ratio, termed TBAC-DA, as the bulk oil phase. It is observed that in the presence of a common and popular non-ionic surfactant Triton X-100 (TX-100), water pools are formed within TBAC-DA under ambient conditions with maximum water loading (w0 = [water]/[TX-100]) of 60 ± 3 for [TX-100] = 300 mM. The formation of the microemulsions is established by using fluorescence probe pyranine, which exhibited the appearance of a band characterizing the un-protonated form of the probe clearly implying onset of water-in-TBAC-DA microemulsion formation. The UV-vis absorbance of CoII further corroborates TX-100-assisted water pool formation within TBAC-DA via the appearance of the band that is assigned to the response of the probe in water. Dynamic light scattering (DLS) measurement suggests average aggregate sizes to be in the range of 72(±4) to 122(±7) nm. These unprecedented water-in-DES microemulsions may have far reaching implications due to their benign nature.Ni-based super alloy Inconel-718 is ubiquitous in metal 3D printing where a high cooling rate and thermal gradient are present. These manufacturing conditions are conducive to high initial dislocation density and porosity or voids in the material. This work proposes a molecular dynamics (MD) analysis method that can examine the role of dislocations, cooling rates, voids, and their interactions governing the material properties and failure mechanisms in Inconel-718 using the Embedded Atom Method (EAM) potential. Throughout this work, three different structures - nanowires (NWs), nanopillars (NPs), and thin-plates - are used. The strain rate is varied from 108 s-1 to 1010 s-1 and the temperature is varied from 100 K to 800 K. Different cooling rates ranging from 0.5 × 1010 K s-1 to 1 × 1014 K s-1 are applied. Our results suggest that the high cooling rates create regular crystalline structures which result in high strength and ductility. In contrast, the lower cooling rates form a non-crystalline structure that exhibits low strength and a brittle nature. This brittle to ductile transition is observed solely due to the cooling rate at the nanoscale. Elimination of voids as a result of heat treatment is reported as well.  https://www.selleckchem.com/products/bms309403.html  Shockley dislocation is observed as the key factor during tensile plastic deformation. Increasing strain rates result in strain hardening and a higher dislocation density in tension. Our computational method is successful in capturing extensive sliding on the 111 shear plane due to dislocation, which leads to necking before fracture. Furthermore, notable mechanical properties are revealed by varying the temperature, size and strain rate. Our results detail a pathway to design machine parts with Inconel-718 alloy efficiently in a bottom-up approach.Recently, RNA aptamers activating small-molecule fluorophores have been successfully applied to tag and track RNAs in vivo. It is of significance to investigate the molecular mechanism of the fluorophore-RNA aptamer bindings at the atomic level to seek a possible pathway to enhance the fluorescence efficiency of fluorophores. In this work, multiple replica molecular dynamics (MRMD) simulations, essential dynamics (ED) analysis, and hierarchical clustering analysis were coupled to probe the effect of A22U mutation on the binding of two fluorophores, TO1-Biotin (TO1) and TO3-Biotin (TO3), to the Mango-II RNA aptamer (Mango-II). ED analysis reveals that A22U induces alterations in the binding pocket and sites of TO1 and TO3 to the Mango-II, which in turn tunes the fluorophore-RNA interface and changes the interactions of TO1 and TO3 with separate nucleotides of Mango-II. Dynamics analyses also uncover that A22U exerts the opposite impact on the molecular surface areas of the Mango-II and sugar puckers of nucleotides 22 and 23 in Mango-II complexed with TO1 and TO3.