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Perfect analogy with respect to counteranion influence on the amount of adsorbed polycation was noticed for corresponding multilayers. Aside from providing a deeper understanding of interpolyelectrolyte neutralization, the gained insights can also be used to steer the polyelectrolyte multilayer composition and properties.A substantial influence of a magnetic field on the third-order nonlinear optical properties exhibited by aggregated networks of aligned carbon nanotubes (CNT) is reported by systematic measurements. A two-wave mixing was employed to explore and modulate the refractive index in the nanostructures in the nanosecond and picosecond regime. The presence of a magnetic field was able to modify the optical transmittance in the sample and the potentiality to generate structured light was proposed. Numerical simulations were conducted to analyze the magnetic field phenomena and the oscillations of the electric field in the studied sample. We discussed theoretical concepts, experimental methods, and computational tools employed to evaluate the third-order nonlinear optical properties of CNT in film form. Immediate applications of the system to modulate structured light can be contemplated.The possibility of the transfer of the TH3 group across a tetrel bond is considered by ab initio calculations. The TB is constructed by pairing PhTH3 (Ph = phenyl; T = Si and Ge) with bases NH3, NHCH2, and the C3N2H4 carbene. The TH3 moves toward the base but only by a small amount in these dimers. However, when a Be2+ or Mg2+ dication is placed above the phenyl ring, the tetrel bond strength is greatly magnified reaching up to nearly 100 kcal mol-1. This dication also induces a much higher degree of transfer which can be best categorized as half-transfer for the two N-bases and a near complete transfer for the carbene.In this paper, the deformation behaviors of Cu50Zr50 bicontinuous nanoporous amorphous alloys (BNAMs) under uniaxial tension/compression are explored by molecular dynamics simulations. Scaling laws between mechanical properties and relative density are investigated. The results demonstrate that the bending deformation of the ligament is the main elastic deformation mechanism under tension. Necking and subsequent fracture of ligaments are the primary failure mechanism under tension. Under tensile loading, shear bands emerge near the plastic hinges for the BNAMs with large porosities. The typical compressive behaviors of porous structure are observed in the BNAMs with large porosities. However, for small porosity, no distinguished plateau and densification are captured under compression. The tension-compression asymmetry of modulus increases with increasing porosity, whereas the BNAMs can be seen as tension-compression symmetry of yield strength. The modulus and yield strength are negatively correlated with temperature, but a positive relationship between the tensile ductility and temperature is shown. This work will help to provide a useful understanding of the mechanical behaviors of the BNAMs.Molecular doping is the key to enabling organic electronic devices, however, the design strategies to maximize doping efficiency demands further clarity and comprehension. Previous reports focus on the effect of the side chains, but the role of the backbone is still not well understood. In this study, we synthesize a series of NDI-based copolymers with bithiophene, vinylene, and acetylenic moieties (P1G, P2G, and P3G, respectively), all containing branched triethylene glycol side chains. Using computational and experimental methods, we explore the impact of the conjugated backbone using three key parameters for doping in organic semiconductors energy levels, microstructure, and miscibility. Our experimental results show that P1G undergoes the most efficient n-type doping owed primarily to its higher dipole moment, and better host-dopant miscibility with N-DMBI. In contrast, P2G and P3G possess more planar backbones than P1G, but the lack of long-range order, and poor host-dopant miscibility limit their doping efficiency. Our data suggest that backbone planarity alone is not enough to maximize the electrical conductivity (σ) of n-type doped organic semiconductors, and that backbone polarity also plays an important role in enhancing σ via host-dopant miscibility. Finally, the thermoelectric properties of doped P1G exhibit a power factor of 0.077 μW m-1 K-2, and ultra-low in-plane thermal conductivity of 0.13 W m-1K-1 at 5 mol% of N-DMBI, which is among the lowest thermal conductivity values reported for n-type doped conjugated polymers.In this work, we investigate by means of atomistic density functional theory simulations the interaction between cortisol (the target molecule) and monolayer MoS2 (the substrate). The aim is to assess viable strategies for the non-enzymatic chemical sensing of cortisol. Metal doping of the sensing material could offer a way to improve the device response upon analyte adsorption, and could also enable novel and alternative detection mechanisms. For such reasons, we explore metal doping of MoS2 with Ni, Pd, and Pt, as these are metal elements commonly used in experiments. Then, we study the material response from the structural, electronic, and charge-transfer points of view. Based on our results, we propose two possible sensing mechanisms and device architectures (i) a field-effect transistor, and (ii) an electrochemical sensor. In the former, Ni-doped MoS2 would act as the FET channel, and the sensing mechanism involves the variation of the surface electrostatic charge upon the adsorption of cortisol. In the latter, MoS2 decorated with Pt nanoparticles could act as the working electrode, and the sensing mechanism would involve the reduction of cortisol. In addition, our findings may suggest the suitability of both doped and metal-doped MoS2 as sensing layers in an optical sensor.The spontaneous adsorption of graphene oxide (GO) sheets at the air-water interface is explored using X-ray reflectivity (XRR) measurements. As a pure aqueous dispersion, GO sheets do not spontaneously adsorb at the air-water interface due to their high negative surface potential (-60 mV) and hydrophilic functionality. [https://www.selleckchem.com/products/pbit.html click here] However, when incorporated with surfactant molecules at optimal ratios and loadings, GO sheets can spontaneously be driven to the surface. It is hypothesised that surfactant molecules experience favourable attractive interactions with the surfaces of GO sheets, resulting in co-assembly that serves to render the sheets surface active. The GO/surfactant composites then collectively adsorb at the air-water interface, with XRR analysis suggesting an interfacial structure comprising surfactant tailgroups in air and GO/surfactant headgroups in water for a combined thickness of 30-40 Å, depending on the surfactant used. Addition of too much surfactant appears to inhibit GO surface adsorption by saturating the interface, and low loadings of GO/surfactant composites (even at optimal ratios) do not show significant adsorption indicating a partitioning effect. Lastly, surfactant chemistry is also a key factor dictating adsorption capacity of GO. The zwitterionic surfactant oleyl amidopropyl betaine causes marked increases in GO surface activity even at very low concentrations (≤0.2 mM), whereas non-ionic surfactants such as Triton X-100 and hexaethyleneglycol monododecyl ether require higher concentrations (ca. 1 mM) in order to impart spontaneous adsorption of the sheets. Anionic surfactants do not enhance GO surface activity presumably due to like-charge repulsions that prevent co-assembly. This work provides useful insight into the synergy between GO sheets and molecular amphiphiles in aqueous systems for enhancing the surface activity of GO, and can be used to inform system formulation for developing water-friendly, surface active composites based around atomically thin materials.Enzymatic hydrolysis by phosphotriesterase (PTE) is one of the most effective ways of degrading organophosphorus pesticides, but the catalytic efficiency depends on the structural features of substrates. Here the enzymatic degradation of diazinon (DIN) and diazoxon (DON), characterized by PS and PO, respectively, have been investigated by QM/MM calculations and MM MD simulations. Our calculations demonstrate that the hydrolysis of DON (with PO) is inevitably initiated by the nucleophilic attack of the bridging-OH- on the phosphorus center, while for DIN (with PS), we proposed a new degradation mechanism, initiated by the nucleophilic attack of the Znα-bound water molecule, for its low-energy pathway. For both DIN and DON, the hydrolytic reaction is predicted to be the rate-limiting step, with energy barriers of 18.5 and 17.7 kcal mol-1, respectively. The transportation of substrates to the active site, the release of the leaving group and the degraded product are generally verified to be favorable by MD simulations via umbrella sampling, both thermodynamically and dynamically. The side-chain residues Phe132, Leu271 and Tyr309 play the gate-switching role to manipulate substrate delivery and product release. In comparison with the DON-enzyme system, the degraded product of DIN is more easily released from the active site. These new findings will contribute to the comprehensive understanding of the enzymatic degradation of toxic organophosphorus compounds by PTE.Tetraphenylethylene-functionalized amphiphilic Janus dendrimers of up to third generation are synthesized. Their self-assembly has been studied under kinetic and thermodynamic control. By varying the dendrimer generation number and the self-assembly condition, fluorescent dendrimersomes of tunable size (∼60-200 nm) and quantum yield (5.7-17.4%) are obtained in aqueous medium.We demonstrate the method of achieving excellent supercapacitance in nitrogen-doped reduced graphene oxide (N-rGO) sheets by controlling the amount of N-content through the use of different ratios of GO and urea during solvothermal synthesis. Here, urea plays a dual role in reducing GO and simultaneously doping nitrogen into the GO flakes forming exfoliated N-rGO sheets. The nitrogen content in N-rGO samples rises with an increase in the amounts of urea and saturates at a value of ∼14% for the GO  urea ratios beyond 1  8. The obtained N-rGO sheets with ∼ 5% N-content (obtained for GO  urea ratio of 1  3) were demonstrated as excellent supercapacitor materials. Using a 3-electrode setup, the maximum specific capacitance obtained for this sample was 514 F g-1 at a current density of 0.5 A g-1 (mass normalized current). The insights into the origin of this excellent supercapacitive behavior are explained through our results on optimum N-content, the relative amount of different N-environments, defects/disorders, and the degree of reduction of GO. Importantly, a proper stacking of rGO sheets with moderate N-content (∼5-6%) and a moderate amount of defects is the key to achieve high specific-capacitance. Furthermore, our 2-electrode device demonstrates the excellence of our samples with a Csp of 237 F g-1, a power density of 225 W kg-1, and an energy density of 6.7 W h kg-1 at 0.5 A g-1, exhibiting a high cyclic constancy with high capacitive retention of ∼ 82% even after 8000 cycles. Hence, our work provides a way to control the properties of N-rGO in achieving excellent supercapacitive performance.