Search results for: machine-learning interatomic potential

Authors: Yuxi Zhu, Zhenqian Chen

Abstract:

It is of great interest to investigate the thermal properties of non-precious metal catalysts for Proton exchange membrane fuel cell (PEMFC) based on the thermal management requirements. Due to the low symmetry of materials, to accurately obtain the thermal conductivity of materials, it is necessary to obtain the second and third order force constants by combining density functional theory and machine learning interatomic potential. To be specific, the interatomic force constants are obtained by moment tensor potential (MTP), which is trained by the computational trajectory of Ab initio molecular dynamics (AIMD) at 50, 300, 600, and 900 K for 1 ps each, with a time step of 1 fs in the AIMD computation. And then the thermal conductivity can be obtained by solving the Boltzmann transport equation. In this paper, the thermal transport properties of single metal atom catalysts are studied for the first time to our best knowledge by machine-learning interatomic potential (MLIP). Results show that the single metal atom catalysts exhibit anisotropic thermal conductivities and partially exhibit good thermal conductivity. The average lattice thermal conductivities of G-FeN₄, G-CoN₄ and G-NiN₄ at 300 K are 88.61 W/mK, 205.32 W/mK and 210.57 W/mK, respectively. While other single metal atom catalysts show low thermal conductivity due to their low phonon lifetime. The results also show that low-frequency phonons (0-10 THz) dominate thermal transport properties. The results provide theoretical insights into the application of single metal atom catalysts in thermal management.

Keywords: proton exchange membrane fuel cell, single metal atom catalysts, density functional theory, thermal conductivity, machine-learning interatomic potential

Procedia PDF Downloads 23

Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

Abstract:

We present the molecular dynamic simulations results of the structural and dynamical properties of the zinc-blende GaBi over a wide range of temperature (300-1000) K. Our simulation where performed in the framework of the three-body Tersoff potential, which accurately reproduces the lattice constants and elastic constants of the GaBi. A good agreement was found between our calculated results and the available theoretical data of the lattice constant, the bulk modulus and the cohesive energy. Our study allows us to predict the thermodynamic properties such as the specific heat and the lattice thermal expansion. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: Gallium compounds, molecular dynamics simulations, interatomic potential thermodynamic properties, structural phase transition

Procedia PDF Downloads 444

Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

Abstract:

We present a theoretical study of the structural, elastic and thermodynamic properties of the zinc-blende AlBi for a wide temperature range. The simulation calculation is performed in the framework of the molecular dynamics method using the three-body Tersoff potential which reproduces provide, with reasonable accuracy, the lattice constants and elastic constants. Our results for the lattice constant, the bulk modulus and cohesive energy are in good agreement with other theoretical available works. Other thermodynamic properties such as the specific heat and the lattice thermal expansion can also be predicted. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: aluminium compounds, molecular dynamics simulations, interatomic potential, thermodynamic properties, structural phase transition

Procedia PDF Downloads 304

Authors: M. Guler, E. Guler

Abstract:

We report some elastic parameters of cubic fluorite type neptunium dioxide (NpO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other relevant elastic parameters were also calculated during research. After calculations, we have compared our results with the available theoretical data. Our results agree well with the previous theoretical findings of the considered quantities of NpO2.

Keywords: NpO2, elastic properties, bulk modulus, mechanical properties

Procedia PDF Downloads 336

Authors: E. Güler, M. Güler

Abstract:

We present some elastic parameters of cubic fluorite type uranium dioxide (UO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other related elastic parameters were calculated during research. After calculations, we compared our results not only with the available theoretical data but also with previous experimental results. Our results are consistent with experiments and compare well the former theoretical results of the considered parameters of UO2.

Keywords: UO2, elastic constants, bulk modulus, mechanical properties

Procedia PDF Downloads 411

Authors: E. Güler, M. Güler

Abstract:

We report some elastic quantities of cubic fluorite type plutonium dioxide (PuO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other related elastic quantities were calculated during present research. After present calculations, we have compared our results with the existing theoretical data of literature. Our results are consistent with previous theoretical findings of the considered parameters of PuO2.

Keywords: PuO2, elastic properties, bulk modulus, mechanical properties

Procedia PDF Downloads 308

Authors: Meriem Harmel, Houari Khachai

Abstract:

The full potential linearized augmented plane wave (FP-LAPW)method within density functional theory is applied to study, for the first time, the structural and electronic properties of CaFI and to compare them with CaFCl and CaFBr, all compounds belonging to the tetragonal PbFCl structure group with space group P4/nmm. We used the generalized gradient approximation (GGA) based on exchange–correlation energy optimization to calculate the total energy and also the Engel– Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Ground state properties such as the lattice parameters, c/a ratio, bulk modulus, pressure derivative of the bulk modulus and cohesive energy are calculated, as well as the optimized internal parameters, by relaxing the atomic position in the force directions. The variations of the calculated interatomic distances and angles between different atomic bonds are discussed. CaFCl was found to have a direct band gap at whereas CaFBr and BaFI have indirect band gaps. From these computed bands, all three materials are found to be insulators having band gaps of 6.28, 5.46, and 4.50 eV, respectively. We also calculated the valence charge density and the total density of states at equilibrium volume for each compound. The results are in reasonable agreement with the available experimental data.

Keywords: DFT, matlockite, structural properties, electronic structure

Procedia PDF Downloads 322

Authors: Dina Kon Mushid, Kabutakapua Kakanda, Dibu Dave Mbako

Abstract:

The failure of material usually involves elastoplastic deformation and fracturing. Continuum mechanics can effectively deal with plastic deformation by using a yield function and the flow rule. At the same time, it has some limitations in dealing with the fracture problem since it is a theory based on the continuous field hypothesis. The lattice model can simulate the fracture problem very well, but it is inadequate for dealing with plastic deformation. Based on the discretized virtual internal bond model (DVIB), this paper proposes a lattice model that can account for plasticity. DVIB is a lattice method that considers material to comprise bond cells. Each bond cell may have any geometry with a finite number of bonds. The two-body or multi-body potential can characterize the strain energy of a bond cell. The two-body potential leads to the fixed Poisson ratio, while the multi-body potential can overcome the limitation of the fixed Poisson ratio. In the present paper, the modified Stillinger-Weber (SW), a multi-body potential, is employed to characterize the bond cell energy. The SW potential is composed of two parts. One part is the two-body potential that describes the interatomic interactions between particles. Another is the three-body potential that represents the bond angle interactions between particles. Because the SW interaction can represent the bond stretch and bond angle contribution, the SW potential-based DVIB (SW-DVIB) can represent the various Poisson ratios. To embed the plasticity in the SW-DVIB, the plasticity is considered in the two-body part of the SW potential. It is done by reducing the bond stiffness to a lower level once the bond reaches the yielding point. While before the bond reaches the yielding point, the bond is elastic. When the bond deformation exceeds the yielding point, the bond stiffness is softened to a lower value. When unloaded, irreversible deformation occurs. With the bond length increasing to a critical value, termed the failure bond length, the bond fails. The critical failure bond length is related to the cell size and the macro fracture energy. By this means, the fracture energy is conserved so that the cell size sensitivity problem is relieved to a great extent. In addition, the plasticity and the fracture are also unified at the bond level. To make the DVIB able to simulate different Poisson ratios, the three-body part of the SW potential is kept elasto-brittle. The bond angle can bear the moment before the bond angle increment is smaller than a critical value. By this method, the SW-DVIB can simulate the plastic deformation and the fracturing process of material with various Poisson ratios. The elastoplastic SW-DVIB is used to simulate the plastic deformation of a material, the plastic fracturing process, and the tunnel plastic deformation. It has been shown that the current SW-DVIB method is straightforward in simulating both elastoplastic deformation and plastic fracture.

Keywords: lattice model, discretized virtual internal bond, elastoplastic deformation, fracture, modified stillinger-weber potential

Procedia PDF Downloads 97

Authors: Ivan Baravy

Abstract:

Interpolation problem, as it was initially posed in terms of polynomials, is well researched. However, further mathematical developments extended it significantly. Trigonometric interpolation is widely used in Fourier analysis, while its generalized representation as exponential interpolation is applicable to such problem of mathematical physics as modelling of Ziegler-Biersack-Littmark repulsive interatomic potentials. Formulated for finite fields, this problem arises in decoding Reed--Solomon codes. This paper shows the relation between different interpretations of the problem through the class of matrices of special structure - Hankel matrices.

Keywords: Berlekamp-Massey algorithm, exponential interpolation, finite fields, Hankel matrices, Hankel polynomials

Procedia PDF Downloads 518

Authors: Gülşah Çelik Gül, Figen Kurtuluş

Abstract:

The first laboratory synthesis of hard materials such as diamond proceeded to attack of developing materials with high hardness to compete diamond. Boron rich solids are good candidates owing to their short interatomic bond lengths and strong covalent character. Boron containing hard material was synthesized by modified-microwave method under nitrogen atmosphere by using a fuel (glycine or urea), amorphous boron and/or boric acid in appropriate molar ratio. Characterizations were done by x-ray diffraction (XRD), fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy/energy dispersive analyze (SEM/EDS), thermo gravimetric/differantial thermal analysis (TG/DTA).

Keywords: boron containing materials, hard materials, microwave synthesis, powder X-ray diffraction

Procedia PDF Downloads 592

Authors: M. Fatmi, B. Gueridi, Z. Zerrougui

Abstract:

Some physical properties of hexahalometallate K₂XBr₆(X=Se, Pt) were computed in the zinc blend structure using generalized gradient approximation. The cell constant of K₂SeBr₆ and K₂PtBr₆ is consistent with the experiment value quoted in the literature, where the error is 0.95 % and 1 %. K₂SeBr₆ and K₂PtBr₆ present covalent bonding, high anisotropy and are ductile. The elastic constants of K₂SeBr₆ and K₂PtBr₆ are significantly smaller due to their larger reticular distances and lower Colombian forces, and then they are soft and damage tolerant. The interatomic separation is greater in K₂SeBr₆ than in K₂PtBr₆; hence the Colombian interaction in K₂PtBr₆ is greater than that of K2SeBr₆. The internal coordinate of the Br atom in K₂PtBr₆ is lower than that of the same atom in K2SeBr₆, and this can be explained by the fact that it is inversely proportional to the atom radius of Se and Pt. There are two major plasmonic processes, with intensities of 3.7 and 1.35, located around 53.5 nm and 72.8 nm for K₂SeBr₆ and K₂PtBr₆.

Keywords: hexahalometallate, band structure, morphology, absorption, band gap, absorber

Procedia PDF Downloads 92

Authors: M. Al Azri, M. Elzain, K. Bouziane, S. M. Chérif

Abstract:

The electronic and magnetic properties of 6H-SiC with Mn impurities have been calculated using ab-initio calculations. Various configurations of Mn sites and Si and C vacancies were considered. The magnetic coupling between the two Mn atoms at substitutional and interstitials sites with and without vacancies is studied as a function of Mn atoms interatomic distance. It was found that the magnetic interaction energy decreases with increasing distance between the magnetic atoms. The energy levels appearing in the band gap due to vacancies and due to Mn impurities are determined. The calculated DOS’s are used to analyze the nature of the exchange interaction between the impurities. The band coupling model based on the p-d and d-d level repulsions between Mn and SiC has been used to describe the magnetism observed in each configuration. Furthermore, the impacts of applying U to Mn-d orbital on the magnetic moment have also been investigated. The results are used to understand the experimental data obtained on Mn- 6H-SiC (as-implanted and as –annealed) for various Mn concentration (CMn = 0.7%, 1.6%, 7%).

Keywords: ab-initio calculations, diluted magnetic semiconductors, magnetic properties, silicon carbide

Procedia PDF Downloads 290

Authors: Mohammad Reza Shojaei, Mahdeih Mirzaeinia

Abstract:

We have studied the cluster structure of even-even stable isotopes of Ge and Sr. The Schrodinger equation has been solved using the generalized parametric Nikiforov-Uvarov method with a phenomenological potential. This potential is the sum of the attractive Yukawa-like potential, a Manning-Rosen-type potential, and the repulsive Yukawa potential for interaction between the cluster and the core. We have shown that the available experimental data of the first rotational band energies can be well described by assuming a binary system of the α cluster and the core and using an analytical solution. Our results were consistent with experimental values. Hence, this model can be applied to study the other even-even isotopes

Keywords: cluser model, NU method, ge and Sr, potential central

Procedia PDF Downloads 75

Authors: Neeraj Kumar Fuloria, Shivkanya Fuloria, Amit Singh

Abstract:

2-Phenyl propionic acid and oxadiazoles possess antimicrobial potential. 2-Phenyl propane hydrazide (1), on cyclization with aromatic acids offered 2-aryl-5-(1-phenylethyl)-1,3,4-oxadiazole derivatives (1A-E). The PPA derived oxadiazoles were characterized by elemental analysis and spectral studies. The compounds were screened for antimicrobial potential. The compound 1D bearing strong electron withdrawing group showed maximum antimicrobial potential. Other compounds also displayed antimicrobial potential to a certain extent. The SAR of newer oxadiazoles indicated that substitution of strong electronegative group in the PPA derived oxadiazoles enhanced their antimicrobial potential.

Keywords: antimicrobial, imines, oxadiazoles, PPA

Procedia PDF Downloads 339

Authors: Ece A. Irmak, Amdulla O. Mekhrabov, M. Vedat Akdeniz

Abstract:

There is a growing interest in the modeling and simulation of magnetic nanoalloys by various computational methods. Magnetic crystalline/amorphous nanoparticles (NP) are interesting materials from both the applied and fundamental points of view, as their properties differ from those of bulk materials and are essential for advanced applications such as high-performance permanent magnets, high-density magnetic recording media, drug carriers, sensors in biomedical technology, etc. As an important magnetic material, Fe-Ni based nanoalloys have promising applications in the chemical industry (catalysis, battery), aerospace and stealth industry (radar absorbing material, jet engine alloys), magnetic biomedical applications (drug delivery, magnetic resonance imaging, biosensor) and computer hardware industry (data storage). The physical and chemical properties of the nanoalloys depend not only on the particle or crystallite size but also on composition and atomic ordering. Therefore, computer modeling is an essential tool to predict structural, electronic, magnetic and optical behavior at atomistic levels and consequently reduce the time for designing and development of new materials with novel/enhanced properties. Although first-principles quantum mechanical methods provide the most accurate results, they require huge computational effort to solve the Schrodinger equation for only a few tens of atoms. On the other hand, molecular dynamics method with appropriate empirical or semi-empirical inter-atomic potentials can give accurate results for the static and dynamic properties of larger systems in a short span of time. In this study, structural evolutions, magnetic and electronic properties of Fe-Ni based nanoalloys have been studied by using molecular dynamics (MD) method in Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and Density Functional Theory (DFT) in the Vienna Ab initio Simulation Package (VASP). The effects of particle size (in 2-10 nm particle size range) and temperature (300-1500 K) on stability and structural evolutions of amorphous and crystalline Fe-Ni bulk/nanoalloys have been investigated by combining molecular dynamic (MD) simulation method with Embedded Atom Model (EAM). EAM is applicable for the Fe-Ni based bimetallic systems because it considers both the pairwise interatomic interaction potentials and electron densities. Structural evolution of Fe-Ni bulk and nanoparticles (NPs) have been studied by calculation of radial distribution functions (RDF), interatomic distances, coordination number, core-to-surface concentration profiles as well as Voronoi analysis and surface energy dependences on temperature and particle size. Moreover, spin-polarized DFT calculations were performed by using a plane-wave basis set with generalized gradient approximation (GGA) exchange and correlation effects in the VASP-MedeA package to predict magnetic and electronic properties of the Fe-Ni based alloys in bulk and nanostructured phases. The result of theoretical modeling and simulations for the structural evolutions, magnetic and electronic properties of Fe-Ni based nanostructured alloys were compared with experimental and other theoretical results published in the literature.

Keywords: density functional theory, embedded atom model, Fe-Ni systems, molecular dynamics, nanoalloys

Procedia PDF Downloads 242

Authors: Igor V. Kuzminov

Abstract:

The proposed article is a development of the topics of gravity, the inverse temperature dependence of gravity, the action of the inverse temperature dependence of gravity, and the second law of thermodynamics, dark matter, the identity of gravity, inertial forces, and centrifugal forces. All interaction schemes are built on the basis of Newton's laws of classical mechanics and Rutherford's planetary model of the structure of the atom. The basis of all constructions is the gyroscopic effect of rotation of all particles of the atomic structure. In this case, interatomic and intermolecular bonds are accepted as the static part of the gyroscope, and the rotation of an electron in an atom is accepted as the dynamic part. The structure of the planet Earth is accepted as a model of the structure of the Black Hole. Namely, gravitational and thermodynamic phenomena in the structure of the planet Earth are accepted as a model. Based on this model, assumptions are made about the processes inside the Black Hole. Moreover, a version is put forward, a scheme of a closed cycle of transformation of matter in the Universe.

Keywords: black hole, gravity, inverse temperature dependence of gravitational forces, second law of thermodynamics, gyroscopic effect, dark matter

Procedia PDF Downloads 25

Authors: Parisa Alizadeh Oskuie, Shahram Baghban Ciruse

Abstract:

The influence of arbuscular mycorrhizal (AM) fungus(Glomus mossea) on plant growth and leaf-water potential of tomato (lycopersicum esculentum L.cv.super star) were studied in potted culture water stress stress period of 3 months in greenhouse conditions with the soil matric potential maintained at Fc1, Fc2, Fc3, and Fc4 respectively (0.8,0.7,0.6,0.5 Fc). Seven-day-old seedlings of tomato were transferred to pots containing Glomus mossea or non-AMF. AM colonization significantly stimulated shoot dry matter and leaf-water potential but water stress significantly decreased leaf area, shoot dry matter colonization and leaf-water potential.

Keywords: leaf-water potential, plant growth, tomato, VA mycorrhiza, water-stress

Procedia PDF Downloads 423

Authors: A. Amar

Abstract:

Analysis of the elastic scattering of protons on ¹⁰B nuclei has been done in the framework of the optical model and single folding model at the beam energies up to 17 MeV. We could enhance the optical potential parameters using Esis88 Code, as well as SPI GENOA Code. Linear relationship between volume real potential (V₀) and proton energy (E_p) has been obtained. Also, surface imaginary potential W_D is proportional to the proton energy (E_p) in the range 0.400 and 17 MeV. The radiative reaction ¹⁰B(p,γ)¹¹C has been analyzed using potential model. A comparison between ¹⁰B(p,γ)¹¹C and ⁶Li(p,γ)⁷Be has been made. Good agreement has been found between theoretical and experimental results in the whole range of energy. The radiative resonance reaction ⁷Li(p,γ)⁸Be has been studied.

Keywords: elastic scattering of protons on 10B nuclei, optical potential parameters, potential model, radiative reaction

Procedia PDF Downloads 206

Authors: U. F. Mammadova

Abstract:

Natural resources is the main self-supplying way which is being studied in the paper. Ecologically clean and independent clean energy stock is wind one. This potential is first studied by applying remote sensing way. In any coordinate of the district, wind energy potential has been determined by measuring the potential by applying radar technique which gives a possibility to reveal 2 D view. At several heights, including 10,50,100,150,200 ms, the measurements have been realized. The achievable power generation for m2 in the district was calculated. Daily, hourly, and monthly wind energy potential data were graphed and schemed in the paper. The energy, environmental, and economic advantages of wind energy for the Agsu district were investigated by analyzing radar spectral measurements after the remote sensing process.

Keywords: wind potential, spectral radar analysis, ecological clean energy, ecological safety

Procedia PDF Downloads 84

Authors: Reiner-Ace P. Mateo, Vince Paolo F. Obille

Abstract:

The traditional method of classifying the potential mineral resources requires a significant amount of time and money. In this paper, an alternative way to classify potential mineral resources with GIS application in Surigao del Sur. The three (3) analog map data inputs integrated to GIS are geologic map, topographic map, and land cover/vegetation map. The indicators used in the classification of potential nickel laterite integrated from the analog map data inputs are a geologic indicator, which is the presence of ultramafic rock from the geologic map; slope indicator and the presence of plateau edges from the topographic map; areas of forest land, grassland, and shrublands from the land cover/vegetation map. The potential mineral of the area was classified from low up to very high potential. The produced mineral potential classification map of Surigao del Sur has an estimated 4.63% low nickel laterite potential, 42.15% medium nickel laterite potential, 43.34% high nickel laterite potential, and 9.88% very high nickel laterite from its ultramafic terrains. For the validation of the produced map, it was compared with known occurrences of nickel laterite in the area using a nickel mining tenement map from the area with the application of remote sensing. Three (3) prominent nickel mining companies were delineated in the study area. The generated potential classification map of nickel-laterite in Surigao Del Sur may be of aid to the mining companies which are currently in the exploration phase in the study area. Also, the currently operating nickel mines in the study area can help to validate the reliability of the mineral classification map produced.

Keywords: mineral potential classification, nickel laterites, GIS, remote sensing, Surigao del Sur

Procedia PDF Downloads 122

Authors: Maya Irjayanti

Abstract:

Local creativity utilization has been a strategic investment to be expanded as a creative industry due to its significant contribution to the national gross domestic product. Many developed and developing countries look toward creative industries as an agenda for the economic growth. This study aims to identify the role of local potential for creative industries from various empirical studies. The method performed in this study will involve a peer-reviewed journal articles and conference papers review addressing local potential and creative industries. The literature review analysis will include several steps: material collection, descriptive analysis, category selection, and material evaluation. Finally, the outcome expected provides a creative industries clustering based on the local potential of various nations. In addition, the finding of this study will be used as future research reference to explore a particular area with well-known aspects of local potential for creative industry products.

Keywords: business, creativity, local potential, local wisdom

Procedia PDF Downloads 384

Authors: Mouhamed Mbouandi Njikam

Abstract:

This work assesses the trade potential of countries in the Economic Community of Central Africa States (ECCAS). The gravity model of trade is used to evaluate the trade flows of member countries, and to compute the trade potential index of ECCAS during 1995-2010. The focus is on the removal of tariffs and non-tariff barriers in the sub-region. Estimates from the gravity model are used for the calculation of the sub-region’s commercial potential. Its three main findings are: (i) the background research shows a low level of integration in the sub-region and open economies; (ii) a low level of industrialization and diversification are the main factors reducing trade potential in the sub-region; (iii) the trade creation predominate on the deflections of trade between member countries.

Keywords: gravity model, ECCAS, trade flows, trade potential, regional cooperation

Procedia PDF Downloads 425

Authors: Efnie Indrianie

Abstract:

Potential Intelligence constitutes one essential factor in every individual. This intelligence can be a provision for the development of Performance Intelligence if it is supported by surrounding environment. Fingerprint analysis is a method in recognizing this Potential Intelligence. This method is grounded on pattern and number of finger print outlines that are assumed symmetrical with the number of nerves in our brain, in which these areas have their own function among another. These brain’s functions are later being transposed into intelligence components in accordance with the Multiple Intelligences theory. This research tested the correlation between Potential Intelligence and the components of its Performance Intelligence. Statistical test results that used Pearson correlation showed that five components of Potential Intelligence correlated with Performance Intelligence. Those five components are Logic-Math, Logic, Linguistic, Music, Kinesthetic, and Intrapersonal. Also, this research indicated that cultural factor had a big role in shaping intelligence.

Keywords: potential intelligence, performance intelligence, multiple intelligences, fingerprint, environment, brain

Procedia PDF Downloads 534

Authors: Fathiah Mohamed Zuki, Robert George Edyvean

Abstract:

Electrostatic interaction energy (∆EEDL) is a part of the Extended Derjaguin-Landau-Verwey-Overbeek (XDLVO) theory, which, together with van der Waals (∆EVDW) and acid base (∆EAB) interaction energies, has been extensively used to investigate the initial adhesion of bacteria to surfaces. Electrostatic or electrical double layer interaction energy is considerably affected by surface potential, however it cannot be determined experimentally and is usually replaced by zeta (ζ) potential via electrophoretic mobility. This paper focuses on the effect of ionic concentration as a function of pH and the effect of mineral grain size on ζ potential. It was found that both ionic strength and mineral grain size play a major role in determining the value of ζ potential for the adhesion of P. putida to hematite and quartz surfaces. Higher ζ potential values lead to higher electrostatic interaction energies and eventually to higher total XDLVO interaction energy resulting in bacterial repulsion.

Keywords: XDLVO, electrostatic interaction energy, zeta potential, P. putida, mineral

Procedia PDF Downloads 445

Authors: Dan Zhu, Jie Shi

Abstract:

This study explores the relationship between solar potential and block typology and density by analyzing sixteen existing typical street blocks with different topologies and densities in Shanghai, a representative high-density urban in China. Several indicators are proposed to quantify, and a methodology is conducted to evaluate and compare the solar potential both on façade and roof across various selected urban forms. 1) The importance of appropriate solar energy indicators and geometric parameters to be used in comparative studies, and 2) the relationship between urban typology, density, and solar performance are discussed. In this way, the results reveal the key design attributes contributing to increasing solar potential.

Keywords: block typology, geometric parameters, high-density urban, solar potential

Procedia PDF Downloads 335

Authors: Roman Marsalek

Abstract:

Preparation of nano-particles of cerium oxide and adsorption of bovine serum albumine on them were studied. Particle size distribution and influence of pH on zeta potential of prepared CeO2 were determined. Average size of prepared cerium oxide nano-particles was 9 nm. The simultaneous measurements of the bovine serum albumine adsorption and zeta potential determination of the (adsorption) suspensions were carried out. The adsorption isotherms were found to be of typical Langmuir type; values of the bovine serum albumin adsorption capacities were calculated. Increasing of pH led to decrease of zeta potential and decrease of adsorption capacity of cerium oxide nano-particles. The maximum adsorption capacity was found for strongly acid suspension (am=118 mg/g). The samples of nanoceria with positive zeta potential adsorbed more bovine serum albumine on the other hand, the samples with negative zeta potential showed little or no protein adsorption. Surface charge or better say zeta potential of CeO2 nano-particles plays the key role in adsorption of proteins on such type of materials.

Keywords: adsorption, BSA, cerium oxide nanoparticles, zeta potential, albumin

Procedia PDF Downloads 367

Authors: Renuka Mahadevan, Sharon Chang

Abstract:

This exploratory study is based on potential cruisers’ monetary valuation of cruise attributes. Using choice experiment, monetary trade-offs between four different cruise attributes are examined with Australians as a case study. We found 50% of the sample valued variety of onboard cruise activities the least while 30% were willing to pay A$87 for cruise-organised activities per day, and the remaining 20% regarded an ocean view to be most valuable at A$125. Latent class modelling was then applied and results revealed that potential cruisers’ valuation of the attributes can be used to segment the market into adventurers, budget conscious and comfort lovers. Evidence showed that socio demographics are not as insightful as lifestyle preferences in developing cruise packages and pricing that would appeal to potential cruisers. Marketing also needs to counter the mindset of potential cruisers’ belief that cruises are often costly and that cruising can be done later in life.

Keywords: latent class modelling, choice experiment, potential cruisers, market segmentation, willingness to pay

Procedia PDF Downloads 79

Authors: Jingxian An, Wei Yu

Abstract:

The commercial value (retail price) of wine is mostly determined by the wine quality, ageing potential, and oak influence. This paper reveals that wine quality, ageing potential, and oak influence are favourably correlated, hence positively influencing the commercial value of Pinot noir wines. Oak influence is the most influential of these three sensory attributes on the price set by wine traders and estimated by experienced customers. In the meanwhile, this study gives winemakers with chemical instructions for raising total phenolics, which can improve wine quality, ageing potential, and oak influence, all of which can increase a wine’s economic worth.

Keywords: retail price, ageing potential, wine quality, oak influence

Procedia PDF Downloads 133

Authors: M. N. A. Abdullah, Pritha Roy, R. R. Shil, D. R. Sarker

Abstract:

Alpha-nucleus interaction is obscured because it produces enhanced cross-sections at large scattering angles known as anomaly in large angle scattering (ALAS). ALAS is prominent in the elastic scattering of α-particles as well as in non-elastic processes involving α-particles for incident energies up to 50 MeV and for targets of mass A ≤ 50. The Woods-Saxon type of optical model potential fails to describe the processes in a consistent manner. Folded potential is a good candidate and often used to construct the potential which is derived from the microscopic as well as semi-microscopic folding calculations. The present work reports the analyses of the elastic scattering of α-particles from ²⁴Mg and ²⁸Si at Eα=22-100 MeV and 14.4-120 MeV incident energies respectively in terms of the modified single-folded (MSF) potential. To derive the MSF potential, we take the view that the nucleons in the target nuclei ²⁴Mg and ²⁸Si are primarily in α-like clusters and the rest of the time in unclustered nucleonic configuration. The MSF potential, found in this study, does not need any renormalization over the whole range of incident α energies, and the renormalization factor has been found to be exactly 1 for both the targets. The best-fit parameters yield 4Aα = 21 and AN = 3 for α-²⁴Mg potential, and 4Aα = 26 and AN = 2 for α-²⁸Si potential in time-average pictures. The root-mean-square radii of both ²⁴Mg and ²⁸Si are also deduced, and the results obtained from this work agree well with the outcomes of other studies.

Keywords: elastic scattering, optical model, folded potential, renormalization

Procedia PDF Downloads 222

Authors: Holly Sandberg, Christina McCoy, Khaled Mansy

Abstract:

Eucalyptus Cloeziana, commonly known as Gympie Messmate, is a fast-growing hardwood native to Australia. Its quick growth makes it advantageous for carbon sequestering, while its strength class lends itself to structural applications. Market research shows that the demand for timber is growing, especially mass timber. An environmental product declaration, or EPD, for eucalyptus Cloeziana in the Australian market has been evaluated and compared to the EPD’s of steel and Douglas fir of the same region. An EPD follows a product throughout its life cycle, stating values for global warming potential, ozone depletion potential, acidification potential, eutrophication potential, photochemical ozone creation potential, and abiotic depletion potential. This paper highlights the market potential, as well as the environmental benefits and challenges to using Gympie Messmate as a structural building material. In addition, a case study is performed to compare steel, Douglas fir, and eucalyptus in terms of embodied carbon and structural weight within a single structural bay. Comparisons among the three materials highlight both the differences in structural capabilities as well as environmental impact.

Keywords: eucalyptus, timber, construction, structural, material

Procedia PDF Downloads 183