Abstract: In this study, nuclear magnetic resonance
spectroscopy and nuclear quadrupole resonance spectroscopy
parameters of 14N (Nitrogen in imidazole ring) in N–H…O hydrogen
bonding for Histidine hydrochloride monohydrate were calculated via
density functional theory. We considered a five-molecule model
system of Histidine hydrochloride monohydrate. Also we examined
the trends of environmental effect on hydrogen bonds as well as
cooperativity. The functional used in this research is M06-2X which
is a good functional and the obtained results has shown good
agreement with experimental data. This functional was applied to
calculate the NMR and NQR parameters. Some correlations among
NBO parameters, NMR and NQR parameters have been studied
which have shown the existence of strong correlations among them.
Furthermore, the geometry optimization has been performed using
M062X/6-31++G(d,p) method. In addition, in order to study
cooperativity and changes in structural parameters, along with
increase in cluster size, natural bond orbitals have been employed.
Abstract: The capability of exploiting the electronic charge and
spin properties simultaneously in a single material has made diluted
magnetic semiconductors (DMS) remarkable in the field of
spintronics. We report the designing of DMS based on zinc-blend
ZnO doped with Cr impurity. The full potential linearized augmented
plane wave plus local orbital FP-L(APW+lo) method in density
functional theory (DFT) has been adapted to carry out these
investigations. For treatment of exchange and correlation energy,
generalized gradient approximations have been used. Introducing Cr
atoms in the matrix of ZnO has induced strong magnetic moment
with ferromagnetic ordering at stable ground state. Cr:ZnO was found
to favor the short range magnetic interaction that
reflect tendency of Cr clustering. The electronic structure of ZnO is
strongly influenced in the presence of Cr impurity atoms where
impurity bands appear in the band gap.
Abstract: Using the first-principles full-potential linearized
augmented plane wave plus local orbital (FP-LAPW+lo) method
based on density functional theory (DFT), we have investigated the
electronic structure and magnetism of full Heusler alloys Co2ZrGe
and Co2NbB. These compounds are predicted to be half-metallic
ferromagnets (HMFs) with a total magnetic moment of 2.000 B per
formula unit, well consistent with the Slater-Pauling rule.
Calculations show that both the alloys have an indirect band gaps, in
the minority-spin channel of density of states (DOS), with values of
0.58 eV and 0.47 eV for Co2ZrGe and Co2NbB, respectively.
Analysis of the DOS and magnetic moments indicates that their
magnetism is mainly related to the d-d hybridization between the Co
and Zr (or Nb) atoms. The half-metallicity is found to be relatively
robust against volume changes. In addition, an atom inside molecule
AIM formalism and an electron localization function ELF were also
adopted to study the bonding properties of these compounds, building
a bridge between their electronic and bonding behavior.
As they have a good crystallographic compatibility with the lattice of
semiconductors used industrially and negative calculated cohesive
energies with considerable absolute values these two alloys could be
promising magnetic materials in the spintronic field.
Abstract: Modern low earth orbit (LEO) satellites that require multi-mission flexibility are highly likely to be repositioned between different operational orbits. While executing this process the satellite may experience high levels of vibration and environmental hazards, exposing the deployed solar panel to dangerous stress levels, fatigue and space debris, hence it is desirable to retract the solar array before satellite repositioning to avoid damage or failure.
A novel concept of deployable/retractable hybrid solar array systemcomposed of both rigid and flexible solar panels arranged within a petal formation, aimed to provide a greater power to volume ratio while dramatically reducing mass and cost is proposed.
Abstract: A novel new vanadium (IV) complexes incorporating the chelating diamido cyclopentadienyl {ArN(CH2)3NAr)}2-((ηn-Cp)Cp)} (Ar = 2,6-Pri2C6H3)(Cp = C5H5 and n = 1,2,3,4 and 5) have been studied with calculation of the properties of species involved in various of cyclopentadienyl reaction. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP (Becke) (Lee–Yang–Parr) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions.
The optimised of [V(ArN(CH2)3NAr)2Cl(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of vanadium cyclopentadienyl. In the meantime the complex [V(ArN(CH2)3NAr)2Cl(η1-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) which is showed a low thermal stability in case of the just one carbon of cyclopentadienyl can be insertion with vanadium metal centre. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.
Abstract: Vibration analysis of most critical equipment is considered as one of the most challenging activities in preventive maintenance. Utilities are heart of the process in big industrial plants like petrochemical zones. Vibration analysis methods and condition monitoring systems of these kinds of equipments are developed too much in recent years. On the other hand, there are too much operation factors like inlet and outlet pressures and temperatures that should be monitored. In this paper, some of the most effective concepts and techniques related to gas turbine vibration analysis are discussed. In addition, a gas turbine SIEMENS 162MW - V94.2 vibration case history related to Iran power industry in Fars province is explained. Vibration monitoring system and machinery technical specification are introduced. Besides, absolute and relative vibration trends, turbine and compressor orbits, Fast Fourier transform (FFT) in absolute vibrations, vibration modal analysis, turbine and compressor start up and shut down conditions, bode diagrams for relative vibrations, Nyquist diagrams and waterfall or three-dimensional FFT diagrams in startup and trip conditions are discussed with relative graphs. Furthermore, Split Resonance in gas turbines is discussed in details. Moreover, some updated vibration monitoring system, blade manufacturing technique and modern damping mechanism are discussed in this paper.
Abstract: Fully reusable spaceplanes do not exist as yet. This implies that design-qualification for optimized highly-integrated forebody-inlet configuration of booster-stage vehicle cannot be based on archival data of other spaceplanes. Therefore, this paper proposes a novel TIPSO-SVM expert system methodology. A non-trivial problem related to optimization and classification of hypersonic forebody-inlet configuration in conjunction with mass-model of the two-stage-to-orbit (TSTO) vehicle is solved. The hybrid-heuristic machine learning methodology is based on two-step improved particle swarm optimizer (TIPSO) algorithm and two-step support vector machine (SVM) data classification method. The efficacy of method is tested by first evolving an optimal configuration for hypersonic compression system using TIPSO algorithm; thereafter, classifying the results using two-step SVM method. In the first step extensive but non-classified mass-model training data for multiple optimized configurations is segregated and pre-classified for learning of SVM algorithm. In second step the TIPSO optimized mass-model data is classified using the SVM classification. Results showed remarkable improvement in configuration and mass-model along with sizing parameters.
Abstract: Big data has the potential to improve the quality of services; enable infrastructure that businesses depend on to adapt continually and efficiently; improve the performance of employees; help organizations better understand customers; and reduce liability risks. Analytics and marketing models of fixed and mobile operators are falling short in combating churn and declining revenue per user. Big Data presents new method to reverse the way and improve profitability. The benefits of Big Data and next-generation network, however, are more exorbitant than improved customer relationship management. Next generation of networks are in a prime position to monetize rich supplies of customer information—while being mindful of legal and privacy issues. As data assets are transformed into new revenue streams will become integral to high performance.
Abstract: Solar cells used in orbit are exposed to radiation environment mainly protons and high energy electrons. These particles degrade the output parameters of the solar cell. The aim of this work is to characterize the effects of electron irradiation fluence on the J (V) characteristic and output parameters of GaAs solar cell by numerical simulation. The results obtained demonstrate that the electron irradiation-induced degradation of performances of the cells concerns mainly the short circuit current
Abstract: This study is about the orbital TIG welding robot system which travels on the guide rail installed on the pipe, and welds and tracks the pipe seam using the LVS (Laser Vision Sensor) joint profile data. The orbital welding robot system consists of the robot, welder, controller, and LVS. Moreover we can define the relationship between welding travel speed and wire feed speed, and we can make the linear equation using the maximum and minimum amount of weld metal. Using the linear equation we can determine the welding travel speed and the wire feed speed accurately corresponding to the area of weld captured by LVS. We applied this orbital TIG welding robot system to the stainless steel or duplex pipe on DSME (Daewoo Shipbuilding and Marine Engineering Co. Ltd.,) shipyard and the result of radiographic test is almost perfect. (Defect rate: 0.033%).
Abstract: In this paper, the development of the ephemeris generation module used for the Thaichote satellite operations is presented. It is a vital part of the flight dynamics system, which comprises, the orbit determination, orbit propagation, event prediction and station-keeping maneouvre modules. In the generation of the spacecraft ephemeris data, the estimated orbital state vector from the orbit determination module is used as an initial condition. The equations of motion are then integrated forward in time to predict the satellite states. The higher geopotential harmonics, as well as other disturbing forces, are taken into account to resemble the environment in low-earth orbit. Using a highly accurate numerical integrator based on the Burlish-Stoer algorithm the ephemeris data can be generated for long-term predictions, by using a relatively small computation burden and short calculation time. Some events occurring during the prediction course that are related to the mission operations, such as the satellite’s rise/set viewed from the ground station, Earth and Moon eclipses, the drift in groundtrack as well as the drift in the local solar time of the orbital plane are all detected and reported. When combined with other modules to form a flight dynamics system, this application is aimed to be applied for the Thaichote satellite and successive Thailand’s Earth-observation missions.
Abstract: In this paper, a delayed Nicholson,s blowflies model with a linear harvesting term is investigated. Regarding the delay as a bifurcation parameter, we show that Hopf bifurcation will occur when the delay crosses a critical value. Numerical simulations supporting the theoretical findings are carried out.
Abstract: Treatment of tar-containing wastewater is necessary
for the successful operation of biomass gasification plants (BGPs). In
the present study, tar-containing wastewater was treated using lime
and alum for the removal of in-organics, followed by adsorption on
powdered activated carbon (PAC) for the removal of organics. Limealum
experiments were performed in a jar apparatus and activated
carbon studies were performed in an orbital shaker. At optimum
concentrations, both lime and alum individually proved to be capable
of removing color, total suspended solids (TSS) and total dissolved
solids (TDS), but in both cases, pH adjustment had to be carried out
after treatment. The combination of lime and alum at the dose ratio
of 0.8:0.8 g/L was found to be optimum for the removal of inorganics.
The removal efficiency achieved at optimum
concentrations were 78.6, 62.0, 62.5 and 52.8% for color, alkalinity,
TSS and TDS, respectively. The major advantages of the lime-alum
combination were observed to be as follows: no requirement of pH
adjustment before and after treatment and good settleability of
sludge. Coagulation-precipitation followed by adsorption on PAC
resulted in 92.3% chemical oxygen demand (COD) removal and
100% phenol removal at equilibrium. Ammonia removal efficiency
was found to be 11.7% during coagulation-flocculation and 36.2%
during adsorption on PAC. Adsorption of organics on PAC in terms
of COD and phenol followed Freundlich isotherm with Kf = 0.55 &
18.47 mg/g and n = 1.01 & 1.45, respectively. This technology may
prove to be one of the fastest and most techno-economically feasible
methods for the treatment of tar-containing wastewater generated
from BGPs.
Abstract: Commercially available lipases (Candida antarctica lipase B, Novozyme 435, Thermomyces lanuginosus lipase, and Lipozyme TL IM), as well as sol-gel immobilized lipases, have been screened for their ability to acylate regioselectively xylitol, sorbitol, and mannitol with a phenolic ester in a binary mixture of t-butanol and dimethylsulfoxide. HPLC and MALDI-TOF MS analysis revealed the exclusive formation of monoesters for all studied sugar alcohols. The lipases immobilized by the sol-gel entrapment method proved to be efficient catalysts, leading to high conversions (up to 60%) in the investigated acylation reactions. From a sequence of silane precursors with different nonhydrolyzable groups in their structure, the presence of octyl and i-butyl group was most beneficial for the catalytic activity of sol-gel entrapped lipases in the studied process.
Abstract: How to simulate experimentally the air flow and heat
transfer under microgravity on the ground is important, which has not
been completely solved so far. Influence of gravity on air natural
convection results in convection heat transfer on ground difference
from that on orbit. In order to obtain air temperature and velocity
deviations of manned spacecraft during terrestrial thermal test,
dimensionless number analysis and numerical simulation analysis are
performed. The calculated temperature distribution and velocity
distribution of the horizontal test cases are compared to the vertical
cases. The results show that the influence of gravity is neglected for
facility drawer racks and more obvious for vertical cabins.
Abstract: Elementary particles are created in pairs of equal and opposite momentums at a reference frame at the speed of light. The speed of light reference frame is viewed as a point in space as observed by observer at rest. This point in space is the bang location of the big bang theory. The bang in the big bang theory is not more than sustained flow of pairs of positive and negative elementary particles. Electrons and negative charged elementary particles are ejected from this point in space at velocities faster than light, while protons and positively charged particles obtain velocities lower than light. Subsonic masses are found to have real and positive charge, while supersonic masses are found to be negative and imaginary indicating that the two masses are of different entities. The electron-s super-sonic speed, as viewed by rest observer was calculated and found to be less than the speed of light and is little higher than the electron speed in Bohr-s orbit. The newly formed hydrogen gas temperature was found to be in agreement with temperatures found on newly formed stars. Universe expansion was found to be in agreement. Partial mass and charge elementary particles and particles with momentum only were explained in the context of this theoretical approach.
Abstract: The objective of this study was to examine the interaction between mode of illness onset and psychiatric comorbidity on the health outcomes of persons with ME/CFS. A total of 114 individuals with ME/CFS participated in this study. Individuals completed a battery of baseline measures including the fatigue severity scale and measures of disability. Findings indicated that those with sudden illness onset had more impaired physical health functioning. In addition, among individuals with sudden onset, those without psychiatric comorbidity had greater fatigue severity and lower overall physical health than those with psychiatric comordibity. In contrast, among individuals with gradual illness onset, those with psychiatric comorbity had higher fatigue severity than those without comorbid psychiatric disorders. The health outcomes of individuals who have ME/CFS with or without psychiatric comorbidity are impacted by the mode of illness onset and this suggest that it is important to examine these factors in future research.
Abstract: Plasma plume will be produced and arrive at spacecraft when the electric thruster operates on orbit. It-s important to characterize the thruster plasma parameters because the plume has significant effects or hazards on spacecraft sub-systems and parts. Through the ground test data of the desired parameters, the major characteristics of the thruster plume will be achieved. Also it is very important for optimizing design of Ion thruster. Retarding Potential Analyzer (RPA) is an effective instrument for plasma ion energy per unit charge distribution measurement. Special RPA should be designed according to certain plume plasma parameters range and feature. In this paper, major principles usable for good RPA design are discussed carefully. Conform to these principles, a four-grid planar electrostatic energy analyzer RPA was designed to avoid false data, and details were discussed including construction, materials, aperture diameter and so on. At the same time, it was designed more suitable for credible and long-duration measurements in the laboratory. In the end, RPA measurement results in the laboratory were given and discussed.
Abstract: The scroll pump belongs to the category of positive
displacement pump can be used for continuous pumping of gases at
low pressure apart from general vacuum application. The shape of
volume occupied by the gas moves and deforms continuously as the
spiral orbits. To capture flow features in such domain where mesh
deformation varies with time in a complicated manner, mesh less
solver was found to be very useful. Least Squares Kinetic Upwind
Method (LSKUM) is a kinetic theory based mesh free Euler solver
working on arbitrary distribution of points. Here upwind is enforced
in molecular level based on kinetic flux vector splitting scheme
(KFVS). In the present study we extended the LSKUM to moving
node viscous flow application. This new code LSKUM-NS-MN for
moving node viscous flow is validated for standard airfoil pitching
test case. Simulation performed for flow through scroll pump using
LSKUM-NS-MN code agrees well with the experimental pumping
speed data.
Abstract: The effect of a time delay on the transmission on
dengue fever is studied. The time delay is due to the presence of an
incubation period for the dengue virus to develop in the mosquito
before the mosquito becomes infectious. The conditions for the
existence of a Hopf bifurcation to limit cycle behavior are
established. The conditions are different from the usual one and they
are based on whether a particular third degree polynomial has
positive real roots. A theorem for determining whether for a given
set of parameter values, a critical delay time exist is given. It is
found that for a set of realistic values of the parameters in the model,
a Hopf bifurcation can not occur. For a set of unrealistic values of
some of the parameters, it is shown that a Hopf bifurcation can occur.
Numerical solutions using this last set show the trajectory of two of
the variables making a transition from a spiraling orbit to a limit
cycle orbit.