Search results for: time-dependent density functional theory

Authors: Lotanna Ezeonu, Jason P. Robbins, Ziyu Tang, Xiaofang Yang, Bruce E. Koel, Simon G. Podkolzin

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The interaction of organic molecules with metal surfaces is of interest in numerous technological applications, such as catalysis, bone replacement, and biosensors. Acetic acid is one of the main products of bio-oils produced from the pyrolysis of hemicellulosic feedstocks. However, their high oxygen content makes them unsuitable for use as fuels. Hydrodeoxygenation is a proven technique for catalytic deoxygenation of bio-oils. An understanding of the energetics and control of the bond-breaking sequences of biomass-derived oxygenates on metal surfaces will enable a guided optimization of existing catalysts and the development of more active/selective processes for biomass transformations to fuels. Such investigations have been carried out with the aid of ultrahigh vacuum and its concomitant techniques. The high catalytic activity of platinum in biomass-derived oxygenate transformations has sparked a lot of interest. We herein exploit infrared reflection absorption spectroscopy(IRAS), temperature-programmed desorption(TPD), and density functional theory(DFT) to study the adsorption and decomposition of acetic acid on a Pt(111) surface, which was then compared with Ni(111), a model non-noble metal. We found that acetic acid adsorbs molecularly on the Pt(111) surface, interacting through the lone pair of electrons of one oxygen atomat 90 K. At 140 K, the molecular form is still predominant, with some dissociative adsorption (in the form of acetate and hydrogen). Annealing to 193 K led to complete dehydrogenation of molecular acetic acid species leaving adsorbed acetate. At 440 K, decomposition of the acetate species occurs via decarbonylation and decarboxylation as evidenced by desorption peaks for H₂,CO, CO₂ and CHX fragments (x=1, 2) in theTPD.The assignments for the experimental IR peaks were made using visualization of the DFT-calculated vibrational modes. The results showed that acetate adsorbs in a bridged bidentate (μ²η²(O,O)) configuration. The coexistence of linear and bridge bonded CO was also predicted by the DFT results. Similar molecular acid adsorption energy was predicted in the case of Ni(111) whereas a significant difference was found for acetate adsorption.

Keywords: acetic acid, platinum, nickel, infared-absorption spectrocopy, temperature programmed desorption, density functional theory

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Authors: Shahriar Ghammamy, Masomeh Shahsavary

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In this paper, the optimized geometries and frequencies of the stationary point and the minimum energy paths of C13H12F7ClN2O are calculated by using the DFT (B3LYP) methods with LANL2DZ basis sets. B3LYP/ LANL2DZ calculation results indicated that some selected bond length and bond angles values for the C13H12F7ClN2O.

Keywords: C13H12F7ClN2O, vatural bond orbital, fluorous compounds, functional calculations

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Authors: Jiwuer Jilili, Ulrich Eckern, Udo Schwingenschlogl

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We present first principles results for the electronic, magnetic, and optical properties of the BiFeO3 /La2/3Sr1/3MnO3 heterostructure as obtained by spin polarized calculations using density functional theory. The electronic states of the heterostructure are compared to those of the bulk compounds. Structural relaxation turns out to have only a minor impact on the chemical bonding, even though the oxygen octahedra in La2/3Sr1/3MnO3 develop some distortions due to the interface strain. While a small charge transfer affects the heterointerfaces, our results demonstrate that the half-metallic character of La2/3Sr1/3MnO3 is fully maintained.

Keywords: BiFeO3, La2/3Sr1/3MnO3, superlattice, half-metallicity

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Authors: Bartłomiej K. Sołtysik, Agnieszka Guligowska, Łukasz Kroc, Małgorzata Pigłowska, Elizavetta Fife, Tomasz Kostka

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Introduction: Functional capacity is one of the basic determinants of health in older age. Functional capacity may be influenced by multiple disorders, including cardiovascular and metabolic diseases. Nevertheless, there is relatively little evidence regarding the association of functional status and cardiometabolic risk factors. Aim: The aim of this research is to check possible association between functional capacity and cardiovascular risk factor in a group of younger seniors. Materials and Methods: The study group consisted of 300 participants aged 60-65 years (50% were women). Total cholesterol (TC), triglycerides (TG), high density lipoprotein cholesterol (HDL-C), low density lipoprotein cholesterol (LDL-C), glucose, uric acid, body mass index (BMI), waist-to-height ratio (WHtR) and blood pressure were measured. Smoking status and physical activity level (by Seven Day Physical Activity Recall Questionnaire ) were analysed. Functional status was assessed with the Timed Up and Go (TUG) Test. The data were compared according to gender, and then separately for both sexes regarding prolonged TUG score (>7 s). The limit of significance was set at p≤0.05 for all analyses. Results: Women presented with higher serum lipids and longer TUG. Men had higher blood pressure, glucose, uric acid, the prevalence of hypertension and history of heart infarct. In women group, those with prolonged TUG displayed significantly higher obesity rate (BMI, WHTR), uric acid, hypertension and ischemic heart disease (IHD), but lower physical activity level, TC or LDL-C. Men with prolonged TUG were heavier smokers, had higher TG, lower HDL and presented with higher prevalence of diabetes and IHD. Discussion: This study shows association between functional status and risk profile of cardiometabolic disorders. In women, the relationship of lower functional status to cardiometabolic diseases may be mediated by overweight/obesity. In men, locomotor problems may be related to smoking. Higher education level may be considered as a protective factor regardless of gender.

Keywords: cardiovascular risk factors, functional capacity, TUG test, seniors

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Authors: Chia-Feng Lu, Yuh-Jen Wang, Shin Teng, Yu-Te Wu, Sui-Hing Yan

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Brain functional networks based on resting-state EEG data were compared between patients with mild Alzheimer’s disease (mAD) and matched patients with amnestic subtype of mild cognitive impairment (aMCI). We integrated the time–frequency cross mutual information (TFCMI) method to estimate the EEG functional connectivity between cortical regions and the network analysis based on graph theory to further investigate the alterations of functional networks in mAD compared with aMCI group. We aimed at investigating the changes of network integrity, local clustering, information processing efficiency, and fault tolerance in mAD brain networks for different frequency bands based on several topological properties, including degree, strength, clustering coefficient, shortest path length, and efficiency. Results showed that the disruptions of network integrity and reductions of network efficiency in mAD characterized by lower degree, decreased clustering coefficient, higher shortest path length, and reduced global and local efficiencies in the delta, theta, beta2, and gamma bands were evident. The significant changes in network organization can be used in assisting discrimination of mAD from aMCI in clinical.

Keywords: EEG, functional connectivity, graph theory, TFCMI

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Authors: Amir Hadi Ziaie, Mostafa Hashemi, Shahram Jalalzadeh

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It is now known that the end state of the collapse process of a dense star under its own gravity is the formation of a spacetime singularity. This is the spacetime event where the energy density and spacetime curvature diverge, and the classical general relativity breaks down. As we know, a realistic star is composed of fermions so that their spin effects could alter the final fate of the collapse scenario. The underlying theory within which the inclusion of spin effects can be worked out is the Einstein-Cartan theory. In this theory, the spacetime torsion which is defined as a geometrical quantity, is related to an intrinsic angular momentum of fermions (spin). In this work, we study the collapse process of a homogeneous spin fluid in such a framework and show that taking into account the spin effects of the collapsing cloud could prevent the formation of spacetime singularity.

Keywords: gravitational collapse, einstein-cartan theory, spacetime singularity, black hole physics

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Authors: Ryan Brisbin, Hassan Harb, Justin Debow, Hrant Hratchian, Ryan Baxter

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Donor-Acceptor (DA) frameworks are crucial parts of any technology requiring charge transport. This type of behavior is ubiquitous across technologies from semi conductors to solar panels. Currently, most DA systems involve metallic components, but progressive research is being pursued to design fully organic DA systems to be used as both organic semi-conductors and light emitting diodes. These systems are currently comprised of conductive polymers and salts. However, little is known about the effect of various physical aspects (size, torsional angle, electron density) have on the act of reversible charge transfer. Herein, the effect of torsional angle on reductive stability in bis(imino)pyridines is analyzed using a combination of single crystal analysis and electro-chemical peak current ratios from cyclic voltammetry. The computed free energies of reduction and electron attachment points were also investigated through density functional theory and natural ionization orbital theory to gain greater understanding of the global effect torsional angles have on electron transfer in bis(imino)pyridines. Findings indicated that torsional angles are a multi-variable parameter affected by both local steric constraints and resonant electronic contributions. Local steric impacted torsional angles demonstrated a negligible effect on electrochemical reversibility, while resonant affected torsional angles were observed to significantly alter the electrochemical reversibility.

Keywords: cyclic voltammetry, bis(imino)pyridines, structure-activity relationship, torsional angles

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Authors: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui

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In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: DFT, ab initio, HOMO-LUMO, organic compounds

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Authors: Ankita Jadon, Sidi Souvi, Nathalie Girault, Denis Petitprez

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The interaction of fission products (FP) with sodium carbonate (Na₂CO₃) aerosols is of a high safety concern because of their potential role in the radiological source term mitigation by FP trapping. In a sodium-cooled fast nuclear reactor (SFR) experiencing a severe accident, sodium (Na) aerosols can be formed after the ejection of the liquid Na coolant inside the containment. The surface interactions between these aerosols and different FP species have been investigated using ab-initio, density functional theory (DFT) calculations using Vienna ab-initio simulation package (VASP). In addition, an improved thermodynamic model has been proposed to treat DFT-VASP calculated energies to extrapolate them to temperatures and pressures of interest in our study. A combined experimental and theoretical chemistry study has been carried out to have both atomistic and macroscopic understanding of the chemical processes; the theoretical chemistry part of this approach is presented in this paper. The Perdew, Burke, and Ernzerhof functional were applied in combination with Grimme’s van der Waals correction to compute exchange-correlational energy at 0 K. Seven different surface cleavages were studied of Ƴ-Na₂CO₃ phase (stable at 603.15 K), it was found that for defect-free surfaces, the (001) facet is the most stable. Furthermore, calculations were performed to study surface defects and reconstructions on the ideal surface. All the studied surface defects were found to be less stable than the ideal surface. More than one adsorbate-ligand configurations were found to be stable confirming that FP vapors could be trapped on various adsorption sites. The calculated adsorption energies (Eads, eV) for the three most stable adsorption sites for I₂ are -1.33, -1.088, and -1.085. Moreover, the adsorption of the first molecule of I₂ changes the surface in a way which would favor stronger adsorption of a second molecule of I2 (Eads, eV = -1.261). For HI adsorption, the most favored reactions have the following Eads (eV) -1.982, -1.790, -1.683 implying that HI would be more reactive than I₂. In addition to FP species, adsorption of H₂O was also studied as the hydrated surface can have different reactivity than the bare surface. One thermodynamically favored site for H₂O adsorption was found with an Eads, eV of -0.754. Finally, the calculations of hydrated surfaces of Na₂CO₃ show that a layer of water adsorbed on the surface significantly reduces its affinity for iodine (Eads, eV = -1.066). According to the thermodynamic model built, the required partial pressure at 373 K to have adsorption of the first layer of iodine is 4.57×10⁻⁴ bar. The second layer will be adsorbed at partial pressures higher than 8.56×10⁻⁶ bar; a layer of water on the surface will increase these pressure almost ten folds to 3.71×10⁻³ bar. The surface interacts with elemental Cs with an Eads (eV) of -1.60, while interacts even strongly with CsI with an Eads (eV) of -2.39. More results on the interactions between Na₂CO₃ (001) and cesium-based FP will also be presented in this paper.

Keywords: iodine uptake, sodium carbonate surface, sodium-cooled fast nuclear reactor, DFT calculations, fission products

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Authors: Ih-Ching Hsu

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Inspired by the so called Jacobi Identity (x y) z + (y z) x + (z x) y = 0, the following class of functional equations EQ I: F [F (x, y), z] + F [F (y, z), x] + F [F (z, x), y] = 0 is proposed, researched and generalized. Research methodologies begin with classical methods for functional equations, then evolve into discovering of any implicit algebraic structures. One of this paper’s major findings is that EQ I, under two additional conditions F (x, x) = 0 and F (x, y) + F (y, x) = 0, proves to be a fundamental functional equation for Lie Algebras. Existence of non-trivial solutions for EQ I can be proven by defining F (p, q) = [p q] = pq –qp, where p and q are quaternions, and pq is the quaternion product of p and q. EQ I can be generalized to the following class of functional equations EQ II: F [G (x, y), z] + F [G (y, z), x] + F [G (z, x), y] = 0. Concluding Statement: With a major finding proven, and non-trivial solutions derived, this research paper illustrates and provides a new functional equation scheme for studies in two major areas: (1) What underlying algebraic structures can be defined and/or derived from EQ I or EQ II? (2) What conditions can be imposed so that conditional general solutions to EQ I and EQ II can be found, investigated and applied?

Keywords: fundamental functional equation, generalized functional equations, Lie algebras, quaternions

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Authors: B. Bouadjemi, S. Bentata, W. Benstaali, A. Abbad, T. Lantri, A. Zitouni

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The purpose of this study was to investigate the structural,electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3. It includes our calculations based on the use of the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, The spin polarized electronic band structures and densities of states as well as the integer value of the magnetic moment of the unit cell (6 μB) illustrate that PrMnO3 is half-metallic ferromagnetic. The study prove that the compound is half-metallic ferromagnetic however the results obtained, make the cubic PrMnO3 a promising candidate for application in spintronics.

Keywords: cubic, DFT, electronic properties, magnetic moment, spintronics

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Authors: Choukri Lekbir, Mira Mokhtari

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Hydrogen-Materials interaction and mechanisms can be modeled at nano scale by quantum methods. In this work, the effect of hydrogen on the electronic properties of a cluster material model «nickel» has been studied by using of density functional theoretical (DFT) method. Two types of clusters are optimized: Nickel and hydrogen-nickel system. In the case of nickel clusters (n = 1-6) without presence of hydrogen, three types of electronic structures (neutral, cationic and anionic), have been optimized according to three basis sets calculations (B3LYP/LANL2DZ, PW91PW91/DGDZVP2, PBE/DGDZVP2). The comparison of binding energies and bond lengths of the three structures of nickel clusters (neutral, cationic and anionic) obtained by those basis sets, shows that the results of neutral and anionic nickel clusters are in good agreement with the experimental results. In the case of neutral and anionic nickel clusters, comparing energies and bond lengths obtained by the three bases, shows that the basis set PBE/DGDZVP2 is most suitable to experimental results. In the case of anionic nickel clusters (n = 1-6) with presence of hydrogen, the optimization of the hydrogen-nickel (anionic) structures by using of the basis set PBE/DGDZVP2, shows that the binding energies and bond lengths increase compared to those obtained in the case of anionic nickel clusters without the presence of hydrogen, that reveals the armor effect exerted by hydrogen on the electronic structure of nickel, which due to the storing of hydrogen energy within nickel clusters structures. The comparison between the bond lengths for both clusters shows the expansion effect of clusters geometry which due to hydrogen presence.

Keywords: binding energies, bond lengths, density functional theoretical, geometry optimization, hydrogen energy, nickel cluster

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Authors: Leah Wright, Trevor Townsend

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Mode choice models are crucial instruments in the analysis of travel behaviour. These models show the relationship between an individual’s choice of transportation mode for a given O-D pair and the individual’s socioeconomic characteristics such as household size and income level, age and/or gender, and the features of the transportation system. The most popular functional forms of these models are based on Utility-Based Choice Theory, which addresses the uncertainty in the decision-making process with the use of an error term. However, with the development of artificial intelligence, many researchers have started to take a different approach to travel demand modelling. In recent times, researchers have looked at using neural networks, fuzzy logic and rough set theory to develop improved mode choice formulas. The concept of cloud theory has recently been introduced to model decision-making under uncertainty. Unlike the previously mentioned theories, cloud theory recognises a relationship between randomness and fuzziness, two of the most common types of uncertainty. This research aims to investigate the use of cloud theory in mode choice models. This paper highlights the conceptual framework of the mode choice model using cloud theory. Merging decision-making under uncertainty and mode choice models is state of the art. The cloud theory model is expected to address the issues and concerns with the nested logit and improve the design of mode choice models and their use in travel demand.

Keywords: Cloud theory, decision-making, mode choice models, travel behaviour, uncertainty

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Authors: S. Bentata, W. Benstaali, A. Abbad, H. A. Bentounes, B. Bouadjemi

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The full potential linear augmented plane wave (FPLAPW) based on density-functional theory (DFT) is employed to study the electronic, magnetic and optical properties of some transition metals doped ZnSe. Calculations are carried out by varying the doped atoms. Four 3D transition elements were used as a dopant: Cr, Mn, Co and Cu in order to induce spin polarization. Our results show that, Mn and Cu-doped ZnSe could be used in spintronic devices only if additional dopants are introduced, on the contrary, transition elements showing delocalized quality such as Cr, and Co doped ZnSe might be promising candidates for application in spintronic.

Keywords: spin-up, spin-down, magnetic properties, transition metal, composite materials

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Authors: B. Bouadjemi, S. Bentata, W. Benstaali, A. Abbad, T. Lantri, A. Zitouni

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The purpose of this study was to investigate the structural,electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3. It includes our calculations based on the use of the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, The spin polarized electronic band structures and densities of states aswellas the integer value of the magnetic moment of the unit cell (6 μB) illustrate that PrMnO3 is half-metallic ferromagnetic. The study shows that the robust half-metallicity makes the cubic PrMnO3 a promising candidate for application in spintronics.

Keywords: Perovskite, DFT, electronic properties, Magnetic moment, half-metallic

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Authors: Shih-Huang Pan, Tsuyoshi Miyazaki, Minoru Otani, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang

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Ammonia (NH₃) is crucial in renewable energy and agriculture, yet its traditional production via the Haber-Bosch process faces challenges due to the inherent inertness of nitrogen (N₂) and the need for high temperatures and pressures. The electrocatalytic nitrogen reduction (ENRR) presents a more sustainable option, functioning at ambient conditions. However, its advancement is limited by selectivity and efficiency challenges due to the competing hydrogen evolution reaction (HER). The critical roles of protonation of N-species and HER highlight the necessity of selecting optimal catalysts and solvents to enhance ENRR performance. Notably, transition metal oxides, with their adjustable electronic states and excellent chemical and thermal stability, have shown promising ENRR characteristics. In this study, we use density functional theory (DFT) methods to investigate the ENRR mechanisms on IrO₂ (110), a material known for its tunable electronic properties and exceptional chemical and thermal stability. Employing the constant electrode potential (CEP) model, where the electrode - electrolyte interface is treated as a polarizable continuum with implicit solvation, and adjusting electron counts to equalize work functions in the grand canonical ensemble, we further incorporate the advanced 3D Reference Interaction Site Model (3D-RISM) to accurately determine the ENRR limiting potential across various solvents and pH conditions. Our findings reveal that the limiting potential for ENRR on IrO₂ (110) is significantly more favorable than for HER, highlighting the efficiency of the IrO₂ catalyst for converting N₂ to NH₃. This is supported by the optimal *NH₃ desorption energy on IrO₂, which enhances the overall reaction efficiency. Microkinetic simulations further predict a promising NH₃ production rate, even at the solution's boiling point¸ reinforcing the catalytic viability of IrO₂ (110). This comprehensive approach provides an atomic-level understanding of the electrode-electrolyte interface in ENRR, demonstrating the practical application of IrO₂ in electrochemical catalysis. The findings provide a foundation for developing more efficient and selective catalytic strategies, potentially revolutionizing industrial NH₃ production.

Keywords: density functional theory, electrocatalyst, nitrogen reduction reaction, electrochemistry

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Authors: A. Zitouni, S. Bentata, B. Bouadjemi, T. Lantri, W. Benstaali, A. Zoubir, S. Cherid, A. Sefir

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The structural, electronic, and magnetic properties of transition metal Co and Mn doped zinc-blende semiconductor CdTe were calculated using the density functional theory (DFT) with both generalized gradient approximation (GGA). We have analyzed the structural parameters, charge and spin densities, total and partial densities of states. We find that the Co and Mn doped zinc blende CdTe show half-metallic behavior with a total magnetic moment of 6.0 and 10.0 µB, respectively.The results obtained, make the Co and Mn doped CdTe a promising candidate for application in spintronics.

Keywords: first-principles, half-metallic, diluted magnetic semiconductor, magnetic moment

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Authors: A. E. Kobryn

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We present both descriptive and predictive modeling of structural properties of blends of PCBM or organic-inorganic hybrid perovskites of the type CH3NH3PbX3 (X=Cl, Br, I) with P3HT, P3BT or squaraine SQ2 dye sensitizer, including adsorption on TiO2 clusters having rutile (110) surface. In our study, we use a methodology that allows computing the microscopic structure of blends on the nanometer scale and getting insight on miscibility of its components at various thermodynamic conditions. The methodology is based on the integral equation theory of molecular liquids in the reference interaction site representation/model (RISM) and uses the universal force field. Input parameters for RISM, such as optimized molecular geometries and charge distribution of interaction sites, are derived with the use of the density functional theory methods. To compare the diffusivity of the PCBM in binary blends with P3HT and P3BT, respectively, the study is complemented with MD simulation. A very good agreement with experiment and the reports of alternative modeling or simulation is observed for PCBM in P3HT system. The performance of P3BT with perovskites, however, seems as expected. The calculated nanoscale morphologies of blends of P3HT, P3BT or SQ2 with perovskites, including adsorption on TiO2, are all new and serve as an instrument in rational design of organic/hybrid photovoltaics. They are used in collaboration with experts who actually make prototypes or devices for practical applications.

Keywords: multiscale theory and modeling, nanoscale morphology, organic-inorganic halide perovskites, three dimensional distribution

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Authors: Igor Vladimirovich Kuzminov

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The proposed article is an alternative version of the Theory of Relativity. The version is based on the concepts of classical Newtonian physics and does not deny the existing calculation base. The proposed theory completely denies Einstein's existing Theory of Relativity. The only thing that connects these theories is that the proposed theory is also built on postulates. The proposed theory is intended to establish the foundation of classical Newtonian physics. The proposed theory is intended to establish continuity in the development of the fundamentals of physics and is intended to eliminate all kinds of speculation in explanations of physical phenomena. An example of such speculation is Einstein's Theory of Relativity (E).

Keywords: the theory of relativity, postulates of the theory of relativity, criticism of Einstein's theory, classical physics

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Authors: E. Grochowska-Niedworok, K. Brukało, M. Kardas

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The aim of this study was to analyze and evaluate the consumption of functional food by consumers by: age, sex, formal education level, place of residence and diagnosed diseases. The study employed an ad hoc questionnaire in a group of 300 inhabitants of Upper Silesia voivodship. Knowledge of functional food among the group covered in the study was far from satisfactory. The choice of functional food was of intuitive character. In addition, the group covered was more likely to choose pharmacotherapy instead of diet-related prevention then, which can be associated with presumption of too distant effects and a long period of treatment.

Keywords: consumer choice, functional food, healthy lifestyle, consumer knowledge

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Authors: Maziar Noei

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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 have been doped with Si and Al atomes, 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.

Keywords: sensor, nanotube, DFT, ethylacetylene

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Authors: N. Berrouachedi, M. Bouslama, S. Rioual, B. Lescop, J. Langlois

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Using first-principles calculations within the LSDA (Local Spin Density Approximation) method based on density functional theory (DFT), the electronic structure and magnetic properties of zinc blende Fe/In0.5Ga0.5As/InPsuperlattice are investigated. This compound are found to be half -metallic ferromagnets with a total magnetic moment of 2.25μB per Fe. In addition to this, we reported the DRX measurements of the thick iron sample before and after annealing. One should note, after the annealing treatment at a higher temperature, the disappearance of the peak associated to the Fe(001) plane. In contrast to this report, we observed after the annealing at low temperature the additional peaks attributed to the presence of indium and Fe2As. This suggests a subsequent process consisting in a strong migration of atoms followed with crystallization at the higher temperature.To investigate the origin of magnetism and electronic structure in these zb compounds, we calculated the total and partial DOS of FeInP.One can see that µtotal=4.24µBand µFe=3.27µB in contrast µIn=0.021µB and µP=0.049µB.These results predicted that FeInP compound do belong to the class of zb half metallic HM ferromagnetswith a pseudo gap= 0.93 eVare more promising materials for spintronics devices.

Keywords: zincblend structure, half metallic ferromagnet, spin moments, total and partial DOS, DRX, Wien2k

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Authors: A. Albar, D. B. Granato, U. Schwingenschlogl

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Tin monoxide (SnO) has promising properties to be applied as a p-type semiconductor in transparent electronics. To this end, it is necessary to understand the behavior of defects in order to control them. We use density functional theory to study native defects of SnO under tensile and compressive strain. We show that Sn vacancies are more stable under tension and less stable under compression, irrespectively of the charge state. In contrast, O vacancies behave differently for different charge. It turns out that the most stable defect under compression is the +1 charged O vacancy in a Sn-rich environment and the charge neutral O interstitial in an O-rich environment. Therefore, compression can be used to transform SnO from an n-type into un-doped semiconductor.

Keywords: native defects, ab-initio, point defect, tension, compression, semiconductor

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Authors: Daniel Nkrumah

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The Magic Bullet theory was a popular media effect theory that defined the power of the mass media in altering beliefs and perceptions of its audiences. However, following the People's Choice study, the theory was said to have been disproved and was supplanted by the Two-Step Flow Theory. This paper examines the relevance of the Magic Bullet theory in Africa and establishes whether it is still relevant in Africa's media spaces and societies. Using selected cases on the continent, it adopts a grounded theory approach and explores a new theoretical model that attempts to enforce an argument that the Two-Step Flow theory though important and valid, was ill-conceived as a direct replacement to the Magic Bullet theory.

Keywords: magic bullet theory, two-step flow theory, media effects, african media

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Authors: Svetlana V. Topolyanskaya, Tatyana A. Eliseeva, Olga N. Vakulenko, Leonid I. Dvoretski

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Introduction: Limited data are available on osteoporosis in centenarians. Therefore, we evaluated bone mineral density in long-living patients with coronary artery disease (CAD). Methods: 202 patients hospitalized with CAD were enrolled in this cross-sectional study. The patients' age ranged from 90 to 101 years. The majority of study participants (64.4%) were women. The main exclusion criteria were any disease or medication that can lead to secondary osteoporosis. Bone mineral density (BMD) was measured by dual-energy X-ray absorptiometry. Results: Normal lumbar spine BMD was observed in 40.9%, osteoporosis – in 26.9%, osteopenia – in 32.2% of patients. Normal proximal femur BMD values were observed in 21.3%, osteoporosis – in 39.9%, and osteopenia – in 38.8% of patients. Normal femoral neck BMD was registered only in 10.4% of patients, osteoporosis was observed in 60.4%, osteopenia in 29.2%. Significant positive correlation was found between all BMD values and body mass index of patients (p < 0.001). Positive correlation was registered between BMD values and serum uric acid (p=0.0005). The likelihood of normal BMD values with hyperuricemia increased 3.8 times, compared to patients with normal uric acid, who often have osteoporosis (Odds Ratio=3.84; p = 0.009). Positive correlation was registered between all BMD values and body mass index (p < 0.001). Positive correlation between triglycerides levels and T-score (p=0.02), but negative correlation between BMD and HDL-cholesterol (p=0.02) were revealed. Negative correlation between frailty severity and BMD values (p=0.01) was found. Positive correlation between BMD values and functional abilities of patients assessed using Barthel index (r=0,44; p=0,000002) and IADL scale (r=0,36; p=0,00008) was registered. Fractures in history were observed in 27.6% of patients. Conclusions: The study results indicate some features of BMD in long-livers. In the study group, significant relationships were found between bone mineral density on the one hand, and patients' functional abilities on the other. It is advisable to further study the state of bone tissue in long-livers involving a large sample of patients.

Keywords: osteoporosis, bone mineral density, centenarians, coronary artery disease

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Authors: G. P. Abdel Rahim, M. María Guadalupe Moreno Armenta, Jairo Arbey Rodriguez

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 NaCl (rock-salt) and WZ (wurtzite) phases. The calculations were performed using the first-principles pseudo-potential method within the framework of spin density functional theory (DFT). Our calculations predict that for Bi concentrations greater than ~70%, the WZ structure is more favorable than the NaCl one and that for x = 0 (pure MgO), x = 0.25 and x = 0.50 of Bi concentration the NaCl structure is more favorable than the WZ one. For x = 0.75 of Bi, a transition from wurtzite towards NaCl is possible, when the pressure is about 22 GPa. Also It has been observed the crystal lattice constant closely follows Vegard’s law, that the bulk modulus and the cohesion energy decrease with the concentration x of Bi.

Keywords: DFT, Mg1-xBixO, pseudo-potential, rock-salt, wurtzite

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Authors: M. Ramesh, Manish K. Niranjan

Abstract:

The electronic, structural and thermoelectric properties of Mg₂SiSn (110) surface are investigated within the framework of first principle density functional theory and semi classical Boltzmann approach. In particular, directional dependent thermoelectric properties such as electrical conductivity, thermal conductivity, Seebeck coefficient and figure of merit are explored. The (110)-oriented Mg₂SiSn surface exhibits narrow indirect band gap of ~0.17 eV. The thermoelectric properties are found to be significant along the y-axis at 300 K and along x-axis at 500 K. The figure of merit (ZT) for hole carrier concentration is found to be significantly large having magnitude 0.83 (along x-axis) at 500 K and 0.26 (y-axis) at 300 K. Our results suggest that Mg₂SiSn (110) surface is promising for various thermoelectric applications due to its overall good thermoelectric properties.

Keywords: thermoelectric, surface science, semiconducting silicide, first principles calculations

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Authors: Vidula Shevade, B. J. Nagare, Sajeev Chacko

Abstract:

First principles simulation, meaning density functional theory (DFT) calculations with plane waves and pseudopotential, has become a prized technique in condensed matter theory. Nanoparticles (NP) have been known to possess good catalytic activities, especially for molecules such as CO, O₂, etc. Among the metal NPs, Aluminium based NPs are also widely known for their catalytic properties. Aluminium metal is a lightweight, excellent electrical, and thermal abundant chemical element in the earth’s crust. Aluminium NPs, when added to solid rocket fuel, help improve the combustion speed and considerably increase combustion heat and combustion stability. Adding aluminium NPs into normal Al/Al₂O₃ powder improves the sintering processes of the ceramics, with high heat transfer performance, increased density, and enhanced thermal conductivity of the sinter. We used VASP and Gaussian 0₃ package to compute the geometries, electronic structure, and bonding properties of Al₁₂Ni as well as its interaction with O₂ and CO molecules. Several MD simulations were carried out using VASP at various temperatures from which hundreds of structures were optimized, leading to 24 unique structures. These structures were then further optimized through a Gaussian package. The lowest energy structure of Al₁₂Ni has been reported to be a singlet. However, through our extensive search, we found a triplet state to be lower in energy. In our structure, the Ni atom is found to be on the surface, which gives the non-zero magnetic moment. Incidentally, O2 and CO molecules are also triplet in nature, due to which the Al₁₂-Ni cluster is likely to facilitate the oxidation process of the CO molecule. Our results show that the most favourable site for the CO molecule is the Ni atom and that for the O₂ molecule is the Al atom that is nearest to the Ni atom. Al₁₂Ni-O₂ and Al₁₂-Ni-CO structures we extracted using VMD. Al₁₂Ni nanocluster, due to in triplet electronic structure configuration, indicates it to be a potential candidate as a catalyst for oxidation of CO molecules.

Keywords: catalyst, gaussian, nanoparticles, oxidation

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Authors: S. B. Provost, Hossein Zareamoghaddam

Abstract:

A univariate density approximation technique whereby the derivative of the logarithm of a density function is assumed to be expressible as a rational function is introduced. This approach which extends Pearson’s curve system is solely based on the moments of a distribution up to a determinable order. Upon solving a system of linear equations, the coefficients of the polynomial ratio can readily be identified. An explicit solution to the integral representation of the resulting density approximant is then obtained. It will be explained that when utilised in conjunction with sample moments, this methodology lends itself to the modelling of ‘big data’. Applications to sets of univariate and bivariate observations will be presented.

Keywords: density estimation, log-density, moments, Pearson's curve system

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Authors: Abdul Majid, Alia Jabeen, Nimra Zulifqar

Abstract:

The inorganic molecular crystal (IMCs) due to their unusual structure has grabbed a lot of attention due to anisotropy in crystal structure. The IMCs consist of the molecular structures joined together via weak forces. Therefore, a difference between the bonding between the inter-cage and intra-cage interactions exists. To look closely at the bonding and interactions, we investigated interactions between two cages of Sb2O3 structure. The interactions were characterized via Extended Transition State-Natural Orbital for Chemical Valence-method (ETS-NOCV), Natural Bond Orbitals (NBO) and Quantum Theory of Atoms in Molecules (QTAIM). The results revealed strong intra-cage covalent bonding while weak van der Waals (vdWs) interactions along inter-cages exits. This structure cannot be termed as layered material although they have anisotropy in bonding and presence of weak vdWs interactions but its bulk is termed as inorganic layered clusters. This is due to the fact that the free standing sheet/films with these materials are not possible. This type of structures may be the most feasible to be used for the system to deal with high pressures and stress bearing materials.

Keywords: inorganic molecular crystals, density functional theory, cages, interactions

Procedia PDF Downloads 95