Properties Of M3 Research Articles

The Markovian Multiagent Monte-Carlo method as a differential evolution approach to the SCF problem for restricted and unrestricted Hartree-Fock and Kohn-Sham-DFT.

In this paper we present the Markovian Multiagent Monte-Carlo Second Order Self-Consistent Field Algorithm (M3-SOSCF). This algorithm provides a highly reliable methodology for converging SCF calculations in single-reference methods using a modified differential evolution approach. Additionally, M3 is embarrassingly parallel and modular in regards to Newton-Raphson subroutines. We show that M3 is able to surpass contemporary SOSCFs in reliability, which is illustrated by a benchmark employing poor initial guesses and a second benchmark with SCF calculations which face difficulties using standard SCF algorithms. Furthermore, we analyse inherent properties of M3 and show that in addition to its robustness and efficiency, it is more user-friendly than current SOSCFs.

Designing and comparative analysis of 3D subphthalocyanines based non-fullerene acceptor molecules as an efficient material for organic solar cells

In recent epochs, the researchers are exploring for boost in the opto-electronic properties of active materials fabricated in Organic solar cell (OSCs). Herein, the eminent molecule Subphthalocyanines (SubPcs) is picked up as a reference molecule (R) and designed four 3D novel molecules by attaching electron withdrawing (EW) groups at six peripheral positions of R, giving them identity; M1, M2, M3, and M4. These 3D non-fullerene acceptors are theoretically analysed for UV-Vis absorption, frontier molecular orbitals (FMOs), density of states (DOS), transition density matrix (TDM), internal molecular reorganization energy, the binding energy, and interaction with renowned donor PTB7-Th. Comparative to molar absorption and HOMO/LUMO band gap of R (λ max = 650.2 nm and E g = 1.633 eV), novel acceptors has better results i.e., λ max ranges from 733–801.5 nm and E g ranges from 1.088–1.438 eV. While, the hole reorganization energy (i.e., in range of 0.111773–0.33002) and binding energies (i.e., 0.170–0.252) of all novel molecules is noticed lower comparative to R (λ h = 0.178402 and E b = 0.277, respectively). Exceptionally, M3 is prompted as promising light harvesting material with better molar absorption (λ max = 975.0 nm), lower band gap (E g = 1.088 eV), less hole reorganization energy (λ h = 0.033002 eV) and lower binding energy (0.182). Due to exceptional properties of M3 comparative to other designed acceptor molecules, it is analysed with donor PTB7-Th as donor/acceptor interface. Ultimately, it is proved to be efficient interface due to better charge transition. Meanwhile, all designing 3D acceptors are more efficient than R with exceptionally better opto-electronic properties of M3. All the acceptor molecules have depicted better results compared to a reference molecule, but M3 give exceptionally best results compared to other novel designed molecules. M3 acceptor was analysed as a donor acceptor interface with PTB7-Th donor for charge interaction. It has given better results as an efficient donor acceptor interface. • Four non-fullerene based small molecule donors (M1-M4) have been designed using efficient acceptors. • The investigated molecules exhibit superior properties such as charge mobility and electron coherence. • The newly introduced acceptor moieties have much improved charge mobility as compared to reference molecule

Acyclic Cucurbit[n]uril-Type Receptors: Aromatic Wall Extension Enhances Binding Affinity, Delivers Helical Chirality, and Enables Fluorescence Sensing.

We report the linear extension from M1 to M2 to anthracene walled M3 which adopts a helical conformation (X-ray) to avoid unfavorable interactions between sidewalls. M3 is water soluble (=30 mm) and displays enhanced optical properties (ϵ=1.28×105 m-1 cm-1 , λmax =370 nm) relative to M2. The binding properties of M3 toward guests 1-29 were examined by 1 H NMR and ITC. The M3⋅guest complexes are stronger than the analogous complexes of M2 and M1. The enhanced binding of M3 toward neuromuscular blockers 25, 27-29 suggests that M3 holds significant promise as an in vivo reversal agent. The changes in fluorescence observed for M3⋅guest complexes are a function of the relative orientation of the anthracene sidewalls, guest concentration, Ka , and guest electronics which rendered M3 a superb component of a fluorescence sensing array. The work establishes M3 as a next generation sequestering agent and a versatile component of fluorescence sensors.

Comparative study of conventional and deep cryogenic treatment of AISI M3:2 (EN 1.3395) high-speed steel

Abstract This study focuses on the changes in mechanical and tribological properties of selected AISI M3:2 high-speed steel when exposed to deep cryogenic treatment (DCT). At the same time, it provides a comparative study of DCT effectiveness on two different steel grades (AISI M3:2 and AISI M2). The impact of DCT is determined by comparing mechanical and tribological properties of selected steels when exposed to conventional vacuum heat treatment and heat treatment comprising DCT. The properties investigated include hardness, fracture toughness, fatigue resistance under cycling bending as well as abrasive wear resistance. This study is also one of the first to disclose the influence of DCT on the properties of M3:2 steel. The results of this investigation show that DCT positively influences both steels, exhibiting higher fracture toughness, improved fatigue resistance and conditionally better wear resistance, while inducing minimal changes in hardness. This study also provides an input on the influence Co dynamics in DCT treated steels, at which the Co grade steel shows improvement of its properties with DCT.

The empirical properties of euro area M3, 1980-2017

• The empirical properties of M3 are important for policymakers. • We estimate a CVAR model for the euro area. • We study effects of stock prices and housing wealth. • We find a stable long-run money demand function for the euro area. • We confirm leading indicator properties of M3 excess liquidity for inflation. This paper revisits the empirical properties of euro area M3 over the years 1980 to 2017. We estimate a CVAR model that includes wealth in addition to conventional drivers. Our empirical analysis identifies three long run cointegration relations - one of which can be interpreted as a stable money demand function. We detect that wealth effects coming from movements of stock prices and housing wealth had a positive effect on the long-run money demand for M3 and on output. Moreover, we confirm leading indicator properties of M3 excess liquidity for inflation, in particular at horizons between 1 and 2 years.

Synthesis, Structure, and Photophysical Properties of m-Phenylene-Embedded Cycloparaphenylene Nanorings.

Five m-phenylene-embedded cycloparaphenylenes m3[9]CPP 1-5 were synthesized by the platinum-mediated cyclooligomerization strategy with high overall yields. The structures of m3[9]CPP 1-3 were determined by X-ray diffraction analysis. Compared to [9]CPP, m3[9]CPP 1 caused a significant blueshift in the UV-vis absorption and fluorescence spectra. This result shows that the radial π-conjugation is distorted and partially interrupted. The photophysical properties of m3[9]CPP 1 were further tuned by the introduction of various substituents for m3[9]CPP 2-5. Methoxy group substitution at m-phenylene did not change the photophysical properties significantly. Replacement of m-phenylene by tetrafluoro-m-phenylene achieved a significant blueshift. When the carboxyl group was embedded at m-phenylene or the methoxy group was embedded at p-phenylene, significant redshifts were observed with blue color emission. Theoretical calculations revealed that the decrease in the HOMO-LUMO gap in m3[9]CPP 4 and 5 is favorable for the redshift of the fluorescence spectrum.

Effect of charge balance vacancies on the ultraviolet photocatalytic activity of Fe3+-doped anatase

The presence of Fe3+ dopant ions rastically decreases the activity of TiO2 powders in the photocatalytic decolorization of methyl orange. A comparison of the photocatalytic activities of the 0.6 at% Fe3+: TiO2 and 0.6 at% Cr3+: TiO2 samples before and after their hydrogen annealing shows that this negative effect is mainly due to the formation of charge balance oxygen vacancies VO, and it does almost not depend on the physicochemical properties of M3+ dopants. The 57Fe Mossbauer spectrum of 2 at% Fe3+: TiO2 indicates that nearly every other Fe3+ ion introduced into TiO2 possesses a vacancy VO in its nearest surrounding.

Microstructure, mechanical, and tribological properties of M3:2 high-speed steel processed by selective laser melting, hot-isostatic pressing, and casting

Abstract In this work, the influence of different manufacturing techniques of M3:2 high-speed steel on the resulting microstructure and the associated material properties was investigated. Therefore, microstructure as well as the mechanical and tribological properties of cast steel (with subsequent hot-forming) and steel powder processed by two techniques: hot-isostatic pressing (HIP) and selective laser melting (SLM) were compared. A detailed SLM parameter analysis revealed that the porosity of SLM specimens can be decreased towards a smaller point distance and a longer exposure time (high energy input). A rise in preheating temperature is associated with a reduction in the crack density or the complete avoidance of cracks. In this context, the high-speed steel showed outstanding densification behavior by SLM, even though this steel is considered to be hardly processable by SLM due to its high content of carbon and hard phase-forming elements. In addition, the reusability of steel powder for SLM processing was investigated. The results indicated that multiple reuse is possible, but only in combination with powder processing (mechanical sieving) after each SLM cycle. The microstructure of SLM-densified high-speed steel consists of a cellular, fine dendritic subgrain segregation structure (submicro level) that is not significantly affected by preheating the base plate. The mechanical and tribological properties were examined in relation to the manufacturing technique and the subsequent heat treatment. Our investigations revealed promising behavior with respect to hardness tempering (position of the secondary hardness peak) and tribology of the M3:2 steel processed by SLM compared to the HIP and cast conditions.

Enhanced microstructures and properties of spray-formed M3:2 high-speed steels by niobium addition and thermal-mechanical treatment

Abstract

Improved the microstructures and properties of M3:2 high-speed steel by spray forming and niobium alloying

Abstract The microstructures and properties of spray formed (SF) high-speed steels (HSSs) with or without niobium (Nb) addition were studied. Particular emphasis was placed on the effect of Nb on the solidification microstructures, decomposition of M2C carbides, thermal stability and mechanical properties. The results show that spray forming can refine the cell size of eutectic carbides due to the rapid cooling effect during atomization. With Nb addition, further refinement of the eutectic carbides and primary austenite grains are obtained. Moreover, the Nb addition can accelerate the decomposition of M2C carbides and increase the thermal stability of high-speed steel, and also can improve the hardness and bending strength with slightly decrease the impact toughness. The high-speed steel made by spray forming and Nb alloying can give a better tool performance compared with powder metallurgy M3:2 and commercial AISI M2 high-speed steels.

Photoluminescence properties of M3+ (M3+ = Bi3+, Sm3+) activated Na5Eu(WO4)4 red-emitting phosphors for white LEDs

► Na 5 Eu(WO 4 ) 4 :(Bi 3+ , Sm 3+ ) phosphors were synthesized by solid-state reaction method. ► Bright red light can be observed from Na 5 Eu(WO 4 ) 4 :(Bi 3+ , Sm 3+ ) under 395 nm or 465 nm excitation. ► The crystal structure and parameters of the samples were refined by the Rietveld method. ► Na 5 Eu 0.8 Bi 0.2 (WO 4 ) 4 and Na 5 Eu 0.96 Sm 0.04 (WO 4 ) 4 phosphors bear with 59.6% and 53.3% QE. The red phosphor Na 5 Eu(WO 4 ) 4 activated with trivalent M 3+ (M 3+ = Bi 3+ , Sm 3+ ) ions were prepared through the solid state reaction technique. The properties of structure, morphology, photoluminescence were characterized systematically. The lattice parameters were refined by Rietveld method. The emission spectra, excitation spectra, and decay curves were employed to study the luminescent behaviors. Both of Bi 3+ and Sm 3+ doping could increase the red-emitting intensity and corresponding quantum efficiency (QE) of Na 5 Eu(WO 4 ) 4 host. Furthermore, the color rendering index of the commercial yellow phosphor YAG:Ce 3+ was increased from 44.5 to 50.8 and 50.2 by mixed with Na 5 Eu 0.8 Bi 0.2 (WO 4 ) 4 and Na 5 Eu 0.96 Sm 0.04 (WO 4 ) 4 phosphors under 465 nm excitation, respectively. The CIE chromaticity coordinates of these phosphors are close to the standard value for red. Herein, the present materials are promising candidates as red phosphors for white light emitting diodes with near-UV/blue GaN-based chips.

Antibacterial Properties of M3+-TiO2 Thin Films by RF Magnetron Co-Sputtering

In order to study Antibacterial properties of nanometer TiO2thin films, nanometer M3+-TiO2films have been prepared on glass by RF magnetron co-sputtering method. The films were characterized by SEM, XRD, and AFM. The influence of Fe, Sb elements and calcination temperature on the films structure was investigated. The bactericidal activity for the bacteria cells was estimated by relative number of bacteria survived calculated from the number of viable cells which from colonies on the nutrient agar plates. The nanometer M3+-TiO2thin films exhibited a high antibacterial activity, which was enhanced with the increase of the temperature of thermal treatment and formation of anatase crystalline structure.

Effect of Carbon Addition on the Microstructure and Properties of M3:2 High Speed Steels Processed by Powder Metallurgy

M3:2 high speed steels with and without carbon addition were prepared by using powder metallurgy at sintering temperature between 1210 and 1280 °C. Densification, microstructure and mechanical properties of M3:2 high speed steels were investigated. Experimental results show that with 0.4wt% carbon addition, full density high speed steels were obtained at temperatures in the range 1240-1260 °C which is 40 °C lower than that of the undoped counterparts, leading to a sintering window expanded by 10 to 20 °C. By the addition of 0.4wt% carbon, the sintered steels show attractive combinations of bend strength and hardness over those of M3:2 steels without carbon addition. The results reveal that the addition of carbon will not only lower the sintering temperature and oxygen content, but also improve the mechanical properties of the sintered steels.

IR spectroelectrochemical studies of Fe2V4O13, FeVO4 and InVO4 thin films obtained via sol-gel synthesis

In this paper we generalize the IR spectroscopic properties of M3+VO4 (M=Fe, In) orthovanadate and Fe2V4O13 films. The films were prepared using the sol-gel synthesis route from M3+ nitrates and vanadium oxoisopropoxide. The vibrational bands in the IR absorbance spectra of the films are classified in terms of terminal V-O stretching (1050–880 cm–1), bridging V-O...Fe and V...O...Fe stretching (880–550 cm–1), mixed V-O-V deformations and Fe-O stretching (<550 cm–1) modes. Ex situ IR spectra of films were measured after consecutive charging/discharging to various intercalation coefficients x and correlated to the current peaks in the cyclic voltammetry curves measured in 1 M LiClO4/propylene carbonate electrolyte. We classified the ex situ IR spectra of charged/discharged films according to their vibrational band changes. The results reveal that, for small values of the intercalation coefficient, crystalline FeVO4, InVO4 and Fe2V4O13 films exhibit a simultaneous decrease in the intensity of all IR bands while the band frequencies remain unaffected. For the higher intercalation levels, IR mode frequencies are shifted, signaling the presence of reduced vanadium. Further charging leads to an amorphization of the film structure, which was established from the similarity of the IR spectra of charged films with those of amorphous films prepared at lower annealing temperatures. The results confirm that ex situ IR spectroelectrochemical measurement is an effective way to assess the structural changes in films with different levels of intercalation.

Properties of Cowan’s M3 Headway Distribution

Cowan’s M3 distribution has been used in several studies on unsignalized intersections, especially roundabouts. It allows separate analysis of follower and nonfollower headways, and it is simple enough for models of considerable complexity. Although M3 gives a simplistic model for short headways, it has many desirable properties as a headway distribution. It is possible to estimate its parameters with simple methods and with reasonable accuracy, and the estimated models give good results in the capacity analysis of unsignalized intersections. Described in this paper are the basic statistical properties of M3, and the accuracy of the method of moments and least-squares parameter estimators is evaluated. The validity of M3 in unsignalized intersection capacity analysis is evaluated by a Monte Carlo simulation with samples from M3 and semi-Poisson distributions.