Abstract: The thick bed hydrocarbon reservoirs are primarily interested because of the more prolific production. When the amount of petroleum in the thick bed starts decreasing, the thin bed reservoirs are the alternative targets to maintain the reserves. The conventional interpretation of seismic data cannot delineate the thin bed having thickness less than the vertical seismic resolution. Therefore, spectral decomposition and instantaneous seismic attributes were used to delineate the thin bed in this study. Short Window Discrete Fourier Transform (SWDFT) spectral decomposition and instantaneous frequency attributes were used to reveal the thin bed reservoir, while Continuous Wavelet Transform (CWT) spectral decomposition and envelope (instantaneous amplitude) attributes were used to indicate hydrocarbon bearing zone. The study area is located in the Pohokura Field, Taranaki Basin, New Zealand. The thin bed target is the uppermost part of Mangahewa Formation, the most productive in the gas-condensate production in the Pohokura Field. According to the time-frequency analysis, SWDFT spectral decomposition can reveal the thin bed using a 72 Hz SWDFT isofrequency section and map, and that is confirmed by the instantaneous frequency attribute. The envelope attribute showing the high anomaly indicates the hydrocarbon accumulation area at the thin bed target. Moreover, the CWT spectral decomposition shows the low-frequency shadow zone and abnormal seismic attenuation in the higher isofrequencies below the thin bed confirms that the thin bed can be a prospective hydrocarbon zone.
Abstract: The electronic structure calculation for the nanoclusters of AsSiTeB/SiAsBTe quaternary semiconductor alloy belonging to the III-V Group elements was performed. Motivation for this research work was to look for accurate electronic and geometric data of small nanoclusters of AsSiTeB/SiAsBTe in the gaseous form. The two clusters, one in the linear form and the other in the bent form, were studied under the framework of Density Functional Theory (DFT) using the B3LYP functional and LANL2DZ basis set with the software packaged Gaussian 16. We have discussed the Optimized Energy, Frontier Orbital Energy Gap in terms of HOMO-LUMO, Dipole Moment, Ionization Potential, Electron Affinity, Binding Energy, Embedding Energy, Density of States (DoS) spectrum for both structures. The important findings of the predicted nanostructures are that these structures have wide band gap energy, where linear structure has band gap energy (Eg) value is 2.375 eV and bent structure (Eg) value is 2.778 eV. Therefore, these structures can be utilized as wide band gap semiconductors. These structures have high electron affinity value of 4.259 eV for the linear structure and electron affinity value of 3.387 eV for the bent structure form. It shows that electron acceptor capability is high for both forms. The widely known application of these compounds is in the light emitting diodes due to their wide band gap nature.
Abstract: This study deals with the structural and electronic properties of ternary PdMnGe Half-Heusler alloy using the full potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT) as implemented in the WIEN2k package, within the framework of generalized gradient approximation (GGA). Structural parameters, total and partial densities of states were also analyzed. The obtained result shows that the studied material is metallic in GGA treatment. The elastic constants (Cij) show that our compound is ductile, stiff and anisotropic.
Abstract: In a major nuclear accident, the released fission products (FPs) and the structural materials are likely to influence the transport of iodine in the reactor coolant system (RCS) of a pressurized water reactor (PWR). So far, the thermodynamic data on cesium and silver species used to estimate the magnitude of FP release show some discrepancies, data are scarce and not reliable. For this reason, it is crucial to review the thermodynamic values related to cesium and silver materials. To this end, we have used state-of-the-art quantum chemical methods to compute the formation enthalpies and entropies of AgHMoO₄, CsHMoO₄, and AgCsMoO₄ in the gas phase. Different quantum chemical methods have been investigated (DFT and CCSD(T)) in order to predict the geometrical parameters and the energetics including the correlation energy. The geometries were optimized with TPSSh-5%HF method, followed by a single point calculation of the total electronic energies using the CCSD(T) wave function method. We thus propose with a final uncertainty of about 2 kJmol⁻¹ standard enthalpies of formation of AgHMoO₄, CsHMoO₄, and AgCsMoO₄.
Abstract: Worldwide energy independence is reliant on the ability to leverage locally available resources for fuel production. Recently, syngas produced through gasification of carbonaceous materials provided a gateway to a host of processes for the production of various chemicals including transportation fuels. The basis of the production of gasoline and diesel-like fuels is the Fischer Tropsch Synthesis (FTS) process: A catalyzed chemical reaction that converts a mixture of carbon monoxide (CO) and hydrogen (H2) into long chain hydrocarbons. Until now, it has been argued that only transition metal catalysts (usually Co or Fe) are active toward the CO hydrogenation and subsequent chain growth in the presence of hydrogen. In this paper, we demonstrate that carbon nanotube (CNT) surfaces are also capable of hydro-deoxygenating CO and producing long chain hydrocarbons similar to that obtained through the FTS but with orders of magnitude higher conversion efficiencies than the present state-of-the-art FTS catalysts. We have used advanced experimental tools such as XPS and microscopy techniques to characterize CNTs and identify C-O functional groups as the active sites for the enhanced catalytic activity. Furthermore, we have conducted quantum Density Functional Theory (DFT) calculations to confirm that C-O groups (inherent on CNT surfaces) could indeed be catalytically active towards reduction of CO with H2, and capable of sustaining chain growth. The DFT calculations have shown that the kinetically and thermodynamically feasible route for CO insertion and hydro-deoxygenation are different from that on transition metal catalysts. Experiments on a continuous flow tubular reactor with various nearly metal-free CNTs have been carried out and the products have been analyzed. CNTs functionalized by various methods were evaluated under different conditions. Reactor tests revealed that the hydrogen pre-treatment reduced the activity of the catalysts to negligible levels. Without the pretreatment, the activity for CO conversion as found to be 7 µmol CO/g CNT/s. The O-functionalized samples showed very activities greater than 85 µmol CO/g CNT/s with nearly 100% conversion. Analyses show that CO hydro-deoxygenation occurred at the C-O/O-H functional groups. It was found that while the products were similar to FT products, differences in selectivities were observed which, in turn, was a result of a different catalytic mechanism. These findings now open a new paradigm for CNT-based hydrogenation catalysts and constitute a defining point for obtaining clean, earth abundant, alternative fuels through the use of efficient and renewable catalyst.
Abstract: Periodic DFT calculations were performed to study the chemistry of CsI particles and the possible release of volatile iodine from CsI surfaces for nuclear safety interest. The results show that water adsorbs at low temperature associatively on the (011) surface of CsI, while water desorbs at higher temperatures. On the other hand, removing iodine species from the surface requires oxidizing the surface one time for each removed iodide atom. The activation energy of removing I2 from the surface in the presence of two OH is 1,2 eV.
Abstract: This paper presents the refinement method for two beams formation of wideband smart antenna. The refinement method for weighting coefficients is based on Fully Spatial Signal Processing by taking Inverse Discrete Fourier Transform (IDFT), and its simulation results are presented using MATLAB. The radiation pattern is created by multiplying the incoming signal with real weights and then summing them together. These real weighting coefficients are computed by IDFT method; however, the range of weight values is relatively wide. Therefore, for reducing this range, the refinement method is used. The radiation pattern concerns with five input parameters to control. These parameters are maximum weighting coefficient, wideband signal, direction of mainbeam, beamwidth, and maximum of minor lobe level. Comparison of the obtained simulation results between using refinement method and taking only IDFT shows that the refinement method works well for wideband two beams formation.
Abstract: Optical properties of bulk and thin film of 1H-CaAlSi for two directions (1,0,0) and (0,0,1) were studied. The calculations are carried out by Density Functional Theory (DFT) method using full potential. GGA approximation was used to calculate exchange-correlation energy. The calculations are performed by WIEN2k package. The results showed that the absorption edge is shifted backward 0.82eV in the thin film than the bulk for both directions. The static values of the real part of dielectric function for four cases were obtained. The static values of the refractive index for four cases are calculated too. The reflectivity graphs have shown an intensive difference between the reflectivity of the thin film and the bulk in the ultraviolet region.
Abstract: The 1:1 cocrystal of 2-amino-4-chloro-6-
methylpyrimidine (2A4C6MP) with 4-methylbenzoic acid (4MBA)
(I) has been prepared by slow evaporation method in methanol,
which was crystallized in monoclinic C2/c space group, Z = 8, and a
= 28.431 (2) Å, b = 7.3098 (5) Å, c = 14.2622 (10) Å and β =
109.618 (3)°. The presence of unionized –COOH functional group in
cocrystal I was identified both by spectral methods (1H and 13C
NMR, FTIR) and X-ray diffraction structural analysis. The
2A4C6MP molecule interact with the carboxylic group of the
respective 4MBA molecule through N—H⋯O and O—H⋯N
hydrogen bonds, forming a cyclic hydrogen–bonded motif R2
2(8).
The crystal structure was stabilized by Npyrimidine—H⋯O=C and
C=O—H⋯Npyrimidine types hydrogen bonding interactions.
Theoretical investigations have been computed by HF and density
function (B3LYP) method with 6–311+G (d,p)basis set. The
vibrational frequencies together with 1H and 13C NMR chemical
shifts have been calculated on the fully optimized geometry of
cocrystal I. Theoretical calculations are in good agreement with the
experimental results. Solvent–free formation of this cocrystal I is
confirmed by powder X-ray diffraction analysis.
Abstract: Here, we have shown the reaction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri
2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center
coordination η5 interaction between Cp as co-ligand and chromium
metal center, for optimization we used density functional theory
(DFT), under methods, explicitly including electrons correlations, for
the final calculations as MB3LYP (Becke) (Lee–Yang–Parr) level of
theory we used to obtain more exact results. This complex was
calculated as electronic energy for molecular system, because the
calculation accounting all electrons correlations interactions. The
optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp = C5H5) was found to be thermally stable. 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: 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: Implementation of advanced technologies requires
sophisticated instruments that deal with the operation, control,
restoration and protection of rapidly growing power system network
under normal and abnormal conditions. Presently, the applications of
Phasor Measurement Unit (PMU) are widely found in real time
operation, monitoring, controlling and analysis of power system
network as it eliminates the various limitations of supervisory control
and data acquisition system (SCADA) conventionally used in power
system. The use of PMU data is very rapidly increasing its
importance for online and offline analysis. Wide area measurement
system (WAMS) is developed as new technology by use of multiple
PMUs in power system. The present paper proposes a model of
Matlab based PMU using Discrete Fourier Transform (DFT)
algorithm and evaluation of its operation under different
contingencies. In this paper, PMU based two bus system having
WAMS network is presented as a case study.
Abstract: We investigated the structure and electronic properties
of the compound Mg1-xBixO with varying concentrations of 0, ¼, ½,
and ¾ x bismuth in the the cesium chloride (CsCl), zinc-blende
(ZnS), nickel arsenide (NiAs) NaCl (rock-salt) and WZ (wurtzite)
phases. We calculated. The calculations were performed using the
first-principles pseudo-potential method within the framework of spin
density functional theory (DFT).
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: This paper presents two techniques, local feature
extraction using image spectrum and low frequency spectrum
modelling using GMM to capture the underlying statistical
information to improve the performance of face recognition
system. Local spectrum features are extracted using overlap sub
block window that are mapped on the face image. For each of this
block, spatial domain is transformed to frequency domain using
DFT. A low frequency coefficient is preserved by discarding high
frequency coefficients by applying rectangular mask on the
spectrum of the facial image. Low frequency information is non-
Gaussian in the feature space and by using combination of several
Gaussian functions that has different statistical properties, the best
feature representation can be modelled using probability density
function. The recognition process is performed using maximum
likelihood value computed using pre-calculated GMM components.
The method is tested using FERET datasets and is able to achieved
92% recognition rates.
Abstract: Physical properties of uranium dinitride (UN2) were
investigated in detail using first principle calculations based on
density functional theory (DFT). To study the strong correlation
effects due to 5f uranium valence electrons, the on-site coulomb
interaction correction U via the Hubbard-like term (DFT+U) was
employed. The UN2 structural, mechanical and thermodynamic
properties were calculated within DFT and Various U of DFT+U
approach.
The Perdew–Burke–Ernzerhof (PBE.5.2) version of the
generalized gradient approximation (GGA) is used to describe the
exchange-correlation with the projector-augmented wave (PAW)
pseudo potentials.
A comparative study shows that results are improved by using the
Hubbard formalism for a certain U value correction like the structural
parameter. For some physical properties the variation versus
Hubbard-U is strong like Young modulus but for others it is weakly
noticeable such as bulk modulus.
We noticed also that from U=7.5 eV, elastic results don’t agree
with the cubic cell because of the C44 values which turn out to be
negative.
Abstract: In this work, we study the behavior of introducing
atomic size vacancy in a graphene nanoribbon superlattice. Our
investigations are based on the density functional theory (DFT) with
the Local Density Approximation in Atomistix Toolkit (ATK). We
show that, in addition to its shape, the position of vacancy has a
major impact on the electrical properties of a graphene nanoribbon
superlattice. We show that the band gap of an armchair graphene
nanoribbon may be tuned by introducing an appropriate periodic
pattern of vacancies. The band gap changes in a zig-zag manner
similar to the variation of band gap of a graphene nanoribbon by
changing its width.
Abstract: Adsorption of a boron nitride nanotube (BNNT) was
examined toward ethylacetylene (C4H6) molecule by using density
functional theory (DFT) calculations at the B3LYP/6-31G (d) level,
and it was found that the adsorption energy (Ead) of ethylacetylene
the pristine nanotubes is about -1.60kcal/mol. But when nanotube has
been doped with Si and Al atoms, the adsorption energy of
ethylacetylene molecule was increased. Calculation showed that
when the nanotube is doping by Al, the adsorption energy is about -
24.19kcal/mol and also the amount of HOMO/LUMO energy gap
(Eg) will reduce significantly. Boron nitride nanotube is a suitable
adsorbent for ethylacetylene and can be used in separation processes
ethylacetylene. It is seem that nanotube (BNNT) is a suitable
semiconductor after doping, and the doped BNNT in the presence of
ethylacetylene an electrical signal is generating directly and therefore
can potentially be used for ethylacetylene sensors.
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.