A variety of imine derivatives have been synthesized via Suzuki cross coupling of N-(4-bromophenyl)-1-(3-bromothiophen-2-yl)methanimine with various arylboronic acids in moderate to good yields (58-72%). A wide range of electron donating and withdrawing functional groups were well tolerated in reaction conditions. To explore the structural properties, Density functional theory (DFT) investigations on all synthesized molecules (3a-3i) were performed. Conceptual DFT reactivity descriptors and molecular electrostatic potential analyses were performed by using B3LYP/6-31G(d,p) method to explore the reactivity and reacting sites of all derivatives (3a-3i).
FT-IR spectrum of (2E)-3-(3-nitrophenyl)-1-[4-piperidin-1-yl]prop-2-en-1-one was recorded and analyzed. The vibrational wavenumbers were computed using HF and DFT quantum chemical calculations. The data obtained from wavenumber calculations are used to assign IR bands. Potential energy distribution was done using GAR2PED software. The geometrical parameters of the title compound are in agreement with the XRD results. NBO analysis, HOMO-LUMO, first and second hyperpolarizability and molecular electrostatic potential results are also reported. The possible electrophile attacking sites of the title molecule is identified using MEP surface plot study. Molecular docking results predicted the anti-leishmanic activity for the compound.
One-pot synthetic method was adopted to prepare three isomers 4-(ortho-fluorophenyl)thiosemi- carbazide), 4-(meta-fluorophenyl)thiosemicarbazide and 4-(para-fluorophenyl)thiosemicarbazide. The products were obtained in ethanolic solution from a reaction between ortho, meta and para derivatives of fluorophenyl isothiocyanate and hydrazine hydrate. This work presents the theoretical Molecular Electrostatic Potential (MEP) and Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) computational data through Gaussview 5.0.9 and Gaussian09 software. Experimental Cole-cole plot for conductivity determination was also illustrated. The present data is important to manipulate the properties of compounds according to the position of a fluorine atom.
In this study, the synthesis of Fe3O4@GO@g-C3N4 ternary nanocomposite for enhanced photocatalytic degradation of phenol has been investigated. The surface modification of Fe3O4 was performed through layer-by-layer electrostatic deposition meanwhile the heterojunction structure of ternary nanocomposite was obtained through sonicated assisted hydrothermal method. The photocatalysts were characterized for their crystallinity, surface morphology, chemical functionalities, and band gap energy. The Fe3O4@GO@g-C3N4 ternary nanocomposite achieved phenol degradation of ∼97%, which was significantly higher than that of Fe3O4@GO (∼75%) and Fe3O4 (∼62%). The enhanced photoactivity was due to the efficient charge carrier separation and desired band structure. The photocatalytic performance was further enhanced with the addition of hydrogen peroxide, in which phenol degradation up to 100% was achieved in 2 h irradiation time. The findings revealed that operating parameters have significant influences on the photocatalytic activities. It was found that lower phenol concentration promoted higher activity. In this study, 0.3 g of Fe3O4@GO@g-C3N4 was found to be the optimized photocatalyst for phenol degradation. At the optimized condition, the reaction rate constant was reported as 6.96 × 10-3 min-1. The ternary photocatalyst showed excellent recyclability in three consecutive cycles, which confirmed the stability of this ternary nanocomposite for degradation applications.
Plant fibers have become a highly sought-after material in the recent days as a result of raising environmental awareness and the realization of harmful effects imposed by synthetic fibers. Natural plant fibers have been widely used as fillers in fabricating plant-fibers-reinforced polymer composites. However, owing to the completely opposite nature of the plant fibers and polymer matrix, treatment is often required to enhance the compatibility between these two materials. Interfacial adhesion mechanisms are among the most influential yet seldom discussed factors that affect the physical, mechanical, and thermal properties of the plant-fibers-reinforced polymer composites. Therefore, this review paper expounds the importance of interfacial adhesion condition on the properties of plant-fiber-reinforced polymer composites. The advantages and disadvantages of natural plant fibers are discussed. Four important interface mechanism, namely interdiffusion, electrostatic adhesion, chemical adhesion, and mechanical interlocking are highlighted. In addition, quantifying and analysis techniques of interfacial adhesion condition is demonstrated. Lastly, the importance of interfacial adhesion condition on the performances of the plant fiber polymer composites performances is discussed. It can be seen that the physical and thermal properties as well as flexural strength of the composites are highly dependent on the interfacial adhesion condition.
Conventional lateral and vertical n-channel MOS transistors with channel length in the range of 100nm to 50nm have been systematically investigated by means of device simulation. The comparison analysis includes critical parameters that govern device performance. Threshold voltage VT roll-off, leakage current Ioff, drain saturation current IDsat and sub-threshold swing S were analyze and compared between the device. Due to double gate (DG) structure over the side of silicon pillar a better electrostatics potential control of channel is obtained in vertical device shown by an analysis on VT roll-off. A two decade higher of Ioff in planar device is observed with Lg=50nm. A factor of three times larger IDsat is observed for vertical MOSFETs compared to planar device. The sub-threshold swing S remains almost the same when the Lg larger than 80 nm. It increased rapidly when the Lg is scaled down to 50 nm due to the short channel effect SCE. However, the vertical device has a steady increase whereas the planar device has suffered immediate enhance of SCE. The analysis results confirmed that vertical MOSFET with double-gate structure is a potential solution to overcome SCE when scaled the channel length to 50nm and beyond.
We report on the observation of quantum transport and interference in a graphene device that is attached with a pair of split gates to form an electrostatically-defined quantum point contact (QPC). In the low magnetic field regime, the resistance exhibited Fabry-Pérot (FP) resonances due to np'n(pn'p) cavities formed by the top gate. In the quantum Hall (QH) regime with a high magnetic field, the edge states governed the phenomena, presenting a unique condition where the edge channels of electrons and holes along a p-n junction acted as a solid-state analogue of a monochromatic light beam. We observed a crossover from the FP to QH regimes in ballistic graphene QPC under a magnetic field with varying temperatures. In particular, the collapse of the QH effect was elucidated as the magnetic field was decreased. Our high-mobility graphene device enabled observation of such quantum coherence effects up to several tens of kelvins. The presented device could serve as one of the key elements in future electronic quantum optic devices.
This paper presents the design and evaluation of a high force density fishbone shaped electrostatic comb drive actuator. This comb drive actuator has a branched structure similar to a fishbone, which is intended to increase the capacitance of the electrodes and hence increase the electrostatic actuation force. Two-dimensional finite element analysis was used to simulate the motion of the fishbone shaped electrostatic comb drive actuator and compared against the performance of a straight sided electrostatic comb drive actuator. Performances of both designs are evaluated by comparison of displacement and electrostatic force. For both cases, the active area and the minimum gap distance between the two electrodes were constant. An active area of 800 × 300 μm, which contained 16 fingers of fishbone shaped actuators and 40 fingers of straight sided actuators, respectively, was used. Through simulation, improvement of drive force of the fishbone shaped electrostatic comb driver is approximately 485% higher than conventional electrostatic comb driver. These results indicate that the fishbone actuator design provides good potential for applications as high force density electrostatic microactuator in MEMS systems.
The main physical properties of ferroelectric crystals are described, and the macroscopic and microscopic viewpoints are discussed along with some applications, such as in capacitors and nonlinear optics. The emphasis is on physical understanding, while the mathematical level is kept to a minimum or supplemented by graphical representations to make the article more accessible.
Recent development of trilayer graphene nanoribbon Schottky-barrier field-effect transistors (FETs) will be governed by transistor electrostatics and quantum effects that impose scaling limits like those of Si metal-oxide-semiconductor field-effect transistors. The current-voltage characteristic of a Schottky-barrier FET has been studied as a function of physical parameters such as effective mass, graphene nanoribbon length, gate insulator thickness, and electrical parameters such as Schottky barrier height and applied bias voltage. In this paper, the scaling behaviors of a Schottky-barrier FET using trilayer graphene nanoribbon are studied and analytically modeled. A novel analytical method is also presented for describing a switch in a Schottky-contact double-gate trilayer graphene nanoribbon FET. In the proposed model, different stacking arrangements of trilayer graphene nanoribbon are assumed as metal and semiconductor contacts to form a Schottky transistor. Based on this assumption, an analytical model and numerical solution of the junction current-voltage are presented in which the applied bias voltage and channel length dependence characteristics are highlighted. The model is then compared with other types of transistors. The developed model can assist in comprehending experiments involving graphene nanoribbon Schottky-barrier FETs. It is demonstrated that the proposed structure exhibits negligible short-channel effects, an improved on-current, realistic threshold voltage, and opposite subthreshold slope and meets the International Technology Roadmap for Semiconductors near-term guidelines. Finally, the results showed that there is a fast transient between on-off states. In other words, the suggested model can be used as a high-speed switch where the value of subthreshold slope is small and thus leads to less power consumption.
The title compound, 2C14H14N4O·H2O, comprises a neutral mol-ecule containing a central pyrazol-3-one ring flanked by an N-bound phenyl group and a C-bound 5-methyl-1H-pyrazol-3-yl group (at positions adjacent to the carbonyl substituent), its zwitterionic tautomer, whereby the N-bound proton of the central ring is now resident on the pendant ring, and a water mol-ecule of crystallization. Besides systematic variations in geometric parameters, the two independent organic mol-ecules have broadly similar conformations, as seen in the dihedral angle between the five-membered rings [9.72 (9)° for the neutral mol-ecule and 3.32 (9)° for the zwitterionic tautomer] and in the dihedral angles between the central and pendant five-membered rings [28.19 (8) and 20.96 (8)° (neutral mol-ecule); 11.33 (9) and 11.81 (9)°]. In the crystal, pyrazolyl-N-H⋯O(carbon-yl) and pyrazolium-N-H⋯N(pyrazol-yl) hydrogen bonds between the independent organic mol-ecules give rise to non-symmetric nine-membered {⋯HNNH⋯NC3O} and {⋯HNN⋯HNC3O} synthons, which differ in the positions of the N-bound H atoms. These aggregates are connected into a supra-molecular layer in the bc plane by water-O-H⋯N(pyrazolide), water-O-H⋯O(carbon-yl) and pyrazolyl-N-H⋯O(water) hydrogen bonding. The layers are linked into a three-dimensional architecture by methyl-C-H⋯π(phen-yl) inter-actions. The different inter-actions, in particular the weaker contacts, formed by the organic mol-ecules are clearly evident in the calculated Hirshfeld surfaces, and the calculated electrostatic potentials differentiate the tautomers.
The title compound, C13H10N2O2 [also called 1-(pyridin-2-yl)-3-(pyridin-3-yl)propane-1,3-dione], features an almost planar (r.m.s. deviation = 0.0095 Å) central C3O2 core consolidated by an intra-molecular hy-droxy-O-H⋯O(carbon-yl) hydrogen bond. Twists are evident in the mol-ecule, as seen in the dihedral angles between the central core and the 2- and pyridin-3-yl rings of 8.91 (7) and 15.88 (6)°, respectively. The conformation about the C=C bond [1.3931 (17) Å] is Z, and the N atoms lie to the same side of the mol-ecule. In the mol-ecular packing, supra-molecular chains along the a axis are mediated by π(pyridin-2-yl)-π(pyridin-3-yl) inter-actions [inter-centroid distance = 3.7662 (9) Å]. The observation that chains pack with no directional inter-actions between them is consistent with the calculated electrostatic potential, which indicates that repulsive inter-actions dominate.
Catanionic system using anionic sodium bis-(2ethylhexyl)sulfosuccinate (Am) and cationic cetyltrimethylammonium bromide (cTAB) is studied. The system is prepared by addition of CTAB solution to a prepared AOT solution until slight anionic-rich catanionic phase is produced. Catanionic system consists of the mixture of different types of surfactants and counterion due to electrostatic interaction between the oppositely charged surfactant. Both of these products affect the in surface activity of the surfactant. Hydrodynamic diameters decrease and clearer solution were seen with the increase of CTAB concentration in solution mixture. As a result, mixed surfactant with larger hydrophobic region and the presence of counterion will induce smaller vesicle to form in catanionic system.
Shrimp meat is prone to autolysis and decay due to the abundance of endogenous enzymes and contamination from microorganisms. HVEF freezing can slow the spoilage of shrimp, producing small and uniform ice crystals, resulting in less damage to muscle tissue. In this study, HVEF technique was used to freeze the shrimp (Solenocera melantho), and the UPLC-MS metabolic technique was used to investigate the metabolites of frozen shrimp meat. Compared with the control group, 367 differential metabolites were identified in the HVEF group. Mapping them to the KEGG database, there were 108 with KEGG ID. Purine metabolism and pyrimidine metabolism were the most enriched pathways. In addition, phosphatidylcholines (PCs), inosine (HxR), and l-valine were identified as potential biomarkers associated with lipid, nucleotide, and organic acid metabolism, respectively. Overall, HVEF can improve freezing quality of shrimp meat by slowing down the metabolism of substances in the muscle of S. melantho.
This paper presents a unique synergistic behavior between a graphene oxide (GO) and graphene nanoplatelet (GnP) composite in an aqueous medium. The results showed that GO stabilized GnP colloid near its isoelectric point and prevented rapid agglomeration and sedimentation. It was considered that a rarely encountered charge-dependent electrostatic interaction between the highly charged GO and weakly charged GnP particles kept GnP suspended at its rapid coagulation and phase separation pH. Sedimentation and transmission electron microscope (TEM) micrograph images revealed the evidence of highly stable colloidal mixtures while zeta potential measurement provided semi-quantitative explanation on the mechanism of stabilization. GnP suspension was confirmed via UV-vis spectral data while contact angle measurement elucidated the close resemblance to an aqueous solution indicating the ability of GO to mediate the flocculation prone GnP colloids. About a tenfold increase in viscosity was recorded at a low shear rate in comparison to an individual GO solution due to a strong interaction manifested between participating colloids. An optimum level of mixing ratio between the two constituents was also obtained. These new findings related to an interaction between charge-based graphitic carbon materials would open new avenues for further exploration on the enhancement of both GO and GnP functionalities particularly in mechanical and electrical domains.
Copper ion recognition and DNA interaction of a newly synthesized fluorescent Schiff base (HPyETSC) were investigated using UV-vis and fluorescent spectroscopy. Examination using these two techniques revealed that the detection of copper by HPyETSC is highly sensitive and selective, with a detection limit of 0.39 μm and the mode of interaction between HPyETSC and DNA is electrostatic, with a binding constant of 8.97×10(4) M(-1). Furthermore, gel electrophoresis studies showed that HPyETSC exhibited nuclease activity through oxidative pathway.
The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of Methyl N-({[2-(2-methoxyacetamido)-4-(phenylsulfanyl) phenyl]amino} [(methoxycarbonyl)imino]methyl)carbamate have been investigated using HF and DFT levels of calculations. The geometrical parameters are in agreement with XRD data. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. Molecular electrostatic potential study was also performed. The first and second hyperpolarizability was calculated in order to find its role in nonlinear optics. Molecular docking studies are also reported. Prediction of Activity Spectra analysis of the title compound predicts anthelmintic and antiparasitic activity as the most probable activity with Pa (probability to be active) value of 0.808 and 0.797, respectively. Molecular docking studies show that both the phenyl groups and the carbonyl oxygens of the molecule are crucial for bonding and these results draw us to the conclusion that the compound might exhibit pteridine reductase inhibitory activity.
This study presents an investigation on the effect of shield placement for mitigation of transient voltage in a 33/11 kV, 30 MVA transformer due to Standard Switching Impulse (SSI) and Oscillating Switching Impulse (OSI) surges. Generally, the winding and insulation in transformers could experience severe voltage stress due to the external impulses i.e. switching events. Hence, it is important to examine the voltage stress and identify the mitigation action i.e. shield placements in order to reduce the adverse effect to the transformer windings. First, the resistances, inductances, and capacitances (RLC) were calculated for disc type transformer in order to develop the winding RLC equivalent circuit. The SSI and OSI transient voltage waveforms were applied to the High Voltage (HV) winding whereby the transient voltages were simulated for each disc. The resulting voltage stresses were mitigated through different configurations of electrostatic shield placements. The resonant oscillations generated due to switching surges were analysed through initial voltage distribution. The analyses on the transient voltages of the transformer winding and standard error of the slope (SEb) reveal that the location of shield placement has a significant effect on the resonant switching voltages. The increment of the shield number in the windings does not guarantee optimize mitigation of the resonant switching transient voltages. It is found that the voltage stress along the windings is linear once a floating shield is placed between the HV and Low Voltage (LV) windings of the disc-type transformer under the SSI and OSI waveforms. These findings could assist the manufacturers with appropriate technical basis for mitigation of the transformer winding against the external transient switching overvoltage surges.
In this work, quantum chemical analysis was used to predict the degradation potential of a recalcitrant dye, Acid blue 113, by hydrogen peroxide, ozone, hydroxyl radical and sulfate radical. Geometry optimization and frequency calculations were performed at 'Hartree Fock', 'Becke, 3-parameter, Lee-Yang-Parr' and 'Modified Perdew-Wang exchange combined with PW91 correlation' levels of study using 6-31G* and 6-31G** basis sets. The Fourier Transform-Raman spectra of Acid blue 113 were recorded and a complete analysis on vibrational assignment and fundamental modes of model compound was performed. Natural bond orbital analysis revealed that Acid blue 113 has a highly stable structure due to strong intermolecular and intra-molecular interactions. Mulliken charge distribution and molecular electrostatic potential map of the dye also showed a strong influence of functional groups on the neighboring atoms. Subsequently, the reactivity of the dye towards the oxidants was compared based on the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy values. The results showed that Acid blue 113 with a HOMO value -5.227 eV exhibits a nucleophilic characteristic, with a high propensity to be degraded by ozone and hydroxyl radical due to their lower HOMO-LUMO energy gaps of 4.99 and 4.22 eV respectively. On the other hand, sulfate radical and hydrogen peroxide exhibit higher HOMO-LUMO energy gaps of 7.92 eV and 8.10 eV respectively, indicating their lower reactivity towards Acid blue 113. We conclude that oxidation processes based on hydroxyl radical and ozone would offer a more viable option for the degradation of Acid blue 113. This study shows that quantum chemical analysis can assist in selecting appropriate advanced oxidation processes for the treatment of textile effluent.
In the present study, 2-bromo-4-chlorophenyl-2-bromobutanoate (3) was synthesized via the reaction of 2-bromo-4-chlorophenol with 2-bromobutanoyl bromide in the presence of pyridine. A variety of 2-bromo-4-chlorophenyl-2-bromobutanoate derivatives (5a-f) were synthesized with moderate to good yields via a Pd-catalyzed Suzuki cross-coupling reaction. To find out the reactivity and electronic properties of the compounds, Frontier molecular orbital analysis, non-linear optical properties, and molecular electrostatic potential studies were performed.