Search results for: density functional theoretical

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: Mahdieh Khanmohammadi, Sune Darkner, Nicoletta Nava, Jens Randel Nyengaard, Jon Sporring

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We study the effect of stress on nervous system and we use two experimental groups of rats: sham rats and rats subjected to acute foot-shock stress. We investigate the synaptic vesicles density as a function of distance to the active zone in serial section transmission electron microscope images in 2 and 3 dimensions. By estimating the density in 2D and 3D we compare two groups of rats.

Keywords: stress, 3-dimensional synaptic vesicle density, image registration, bioinformatics

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Authors: Aastha Paliwal, H. N. Chanakya, S. Dasappa

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Lignocellulose, as an alternate feedstock for biogas production, has been an active area of research. However, lignocellulose poses a lot of operational difficulties- widespread variation in the structural organization of lignocellulosic matrix, amenability to degradation, low bulk density, to name a few. Amongst these, the low bulk density of the lignocellulosic feedstock is crucial to the process operation and optimization. Low bulk densities render the feedstock floating in conventional liquid/wet digesters. Low bulk densities also restrict the maximum achievable organic loading rate in the reactor, decreasing the power density of the reactor. However, during digestion, lignocellulose undergoes very high compaction (up to 26 times feeding density). This first reduces the achievable OLR (because of low feeding density) and compaction during digestion, then renders the reactor space underutilized and also imposes significant mass transfer limitations. The objective of this paper was to understand the effects of compacting lignocellulose on mass transfer and the influence of loss of different components on the bulk density and hence structural integrity of the digesting lignocellulosic feedstock. 10 different lignocellulosic feedstocks (monocots and dicots) were digested anaerobically in a fed-batch, leach bed reactor -solid-state stratified bed reactor (SSBR). Percolation rates of the recycled bio-digester liquid (BDL) were also measured during the reactor run period to understand the implication of compaction on mass transfer. After 95 ds, in a destructive sampling, lignocellulosic feedstocks digested at different SRT were investigated to quantitate the weekly changes in bulk density and lignocellulosic composition. Further, percolation rate data was also compared to bulk density data. Results from the study indicate loss of hemicellulose (r²=0.76), hot water extractives (r²=0.68), and oxalate extractives (r²=0.64) had dominant influence on changing the structural integrity of the studied lignocellulose during anaerobic digestion. Further, feeding bulk density of the lignocellulose can be maintained between 300-400kg/m³ to achieve higher OLR, and bulk density of 440-500kg/m³ incurs significant mass transfer limitation for high compacting beds of dicots.

Keywords: anaerobic digestion, bulk density, feed compaction, lignocellulose, lignocellulosic matrix, cellulose, hemicellulose, lignin, extractives, mass transfer

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Authors: Zainab D. Abd Ali, Thamir H. Khalaf

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In this paper, the characteristics of electric discharge in gap between two (parallel-plate) dielectric plates are studies, the gap filled with Argon gas in atm pressure at ambient temperature, the thickness of gap typically less than 1 mm and dielectric may be up 10 cm in diameter. One of dielectric plates a sinusoidal voltage is applied with Rf frequency, the other plates is electrically grounded. The simulation in this work depending on Boltzmann equation solver in first few moments, fluid model and plasma chemistry, in one dimensional modeling. This modeling have insight into characteristics of Dielectric Barrier Discharge through studying properties of breakdown of gas, electric field, electric potential, and calculating electron density, mean electron energy, electron current density ,ion current density, total plasma current density. The investigation also include: 1. The influence of change in thickness of gap between two plates if we doubled or reduced gap to half. 2. The effect of thickness of dielectric plates. 3. The influence of change in type and properties of dielectric material (gass, silicon, Teflon).

Keywords: computational diagnostics, Boltzmann equation, electric discharge, electron density

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Authors: David Ugalde, Arturo Castillo, Leopoldo Breschi

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The Tuned Mass Dampers (TMDs) are an effective system for mitigating vibrations in building structures. These dampers have traditionally focused on the protection of high-rise buildings against earthquakes and wind loads. The Camara Chilena de la Construction (CChC) building, built in 2018 in Santiago, Chile, is a 21-story RC wall building equipped with a 150-ton TMD and instrumented with six permanent accelerometers, offering an opportunity to monitor the dynamic response of this damped structure. This paper presents the system identification of the CChC building using power spectral density plots of ambient vibration and two seismic events (5.5 Mw and 6.7 Mw). Linear models of the building with and without the TMD are used to compute the theoretical natural periods through modal analysis and simulate the response of the building through response history analysis. Results show that natural periods obtained from both ambient vibrations and earthquake records are quite similar to the theoretical periods given by the modal analysis of the building model. Some of the experimental periods are noticeable by simple inspection of the earthquake records. The accelerometers in the first story better captured the modes related to the building podium while the upper accelerometers clearly captured the modes related to the tower. The earthquake simulation showed smaller accelerations in the model with TMD that are similar to that measured by the accelerometers. It is concluded that the system identification through power spectral density shows consistency with the expected dynamic properties. The structural health monitoring of the CChC building confirms the advantages of seismic protection technologies such as TMDs in seismic prone areas.

Keywords: system identification, tuned mass damper, wall buildings, seismic protection

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Authors: Serge B. Provost, Yishan Zhang

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A moment-based adjustment to the saddlepoint approximation is introduced in the context of density estimation. First applied to univariate distributions, this methodology is extended to the bivariate case. It then entails estimating the density function associated with each marginal distribution by means of the saddlepoint approximation and applying a bivariate adjustment to the product of the resulting density estimates. The connection to the distribution of empirical copulas will be pointed out. As well, a novel approach is proposed for estimating the support of distribution. As these results solely rely on sample moments and empirical cumulant-generating functions, they are particularly well suited for modeling massive data sets. Several illustrative applications will be presented.

Keywords: empirical cumulant-generating function, endpoints identification, saddlepoint approximation, sample moments, density estimation

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Authors: Forrest Kaatz, Adhemar Bultheel

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We use an informational statistical mechanics approach to study the catalytic thermodynamics of platinum and palladium cuboctahedral nanoclusters. Nanoclusters and their adatoms are viewed as chemical graphs with a nearest neighbor adjacency matrix. We use the Morse potential to determine bond energies between cluster atoms in a coordination type calculation. We use adsorbate energies calculated from density functional theory (DFT) to study the adatom effects on the thermodynamic quantities, which are derived from a Hamiltonian. Oxygen radical and molecular adsorbates are studied on platinum clusters and hydrogen on palladium clusters. We calculate the entropy, free energy, and total energy as the coverage of adsorbates increases from bridge and hollow sites on the surface. Thermodynamic behavior versus adatom coverage is related to the structural distribution of adatoms on the nanocluster surfaces. The thermodynamic functions are characterized using a simple adsorption model, with linear trends as the coverage of adatoms increases. The data exhibits size effects for the measured thermodynamic properties with cluster diameters between 2 and 5 nm. Entropy and enthalpy calculations of Pt-O2 compare well with previous theoretical data for Pt(111)-O2, and our Pd-H results show similar trends as experimental measurements for Pd-H2 nanoclusters. Our methods are general and may be applied to wide variety of nanocluster adsorbate systems.

Keywords: catalytic thermodynamics, palladium nanocluster absorbates, platinum nanocluster absorbates, statistical mechanics

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Authors: Mustafa Abdul Rahman, Maisarah Abdullah, Nurfarahin Azizan, Mohd-Azlan Jayasilan, Andrew Alek Tuen

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Common myna (Acridotheres tristis) and Javan myna (A. javanicus) belong to the family Sturnidae. These two species range from Iran, Afghanistan, and east through the Indian subcontinent to south China, Indochina and the mainland Southeast Asia. It was introduced to Sarawak in 1980’s and since then the population has increased tremendously. A study to determine the density of these two species was conducted in the Kuching and Samarahan Districts, Sarawak, Malaysian Borneo between November 2013 and January 2014. In Kuching City a total of 12 transect lines of 500 m each were established totaling 6 km. In Samarahan District, six 500 m transect lines were established both within Universiti Malaysia Sarawak (UNIMAS) campus and in Serian Town totaling 6 km. The results showed that the density of Javan myna in Kuching City (east) was 13.9 birds/ha, Kuching City (center) was 21.3 birds/ha and Kuching City (west) was 43.1 birds/ha. The density of common myna at UNIMAS campus was 20.3 birds/ha and Serian Town was 13.2 birds/ha. The density of human population probably plays an important role in determining the density of mynas in an area as it is associated with the availability of food sources, roosting and nesting places originating from human activity.

Keywords: density, myna, transect, invasive, Sarawak, Borneo

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Authors: Haragobinda Srichandan, Ashish Pathak, Dong Jin Kim, Seoung-Won Lee

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The present investigation deals with bioleaching of spent refinery catalyst (as received) using At. thiooxidans. The effect of substrate concentration and pulp density was studied. XPS analysis concluded that the metals in spent catalyst were present as both sulfide and oxides. The dissolution behavior of metals during bioleaching was different. During bioleaching, higher dissolution of Ni and lower dissolution of Mo, V and Al was observed. An increase in pulp density from 1% to 10% led to a decrease in leaching yields of all the metals. This was due to the substantial increase in medium pH at higher pulp densities. The maximum negative impact of pulp density was observed on the leaching yield of V. An increase in sulfur concentration from 0.5% to 2.5% didn’t bring positive impact on metal leaching yield. 0.5% sulfur was found to be the optimum above which no significant increase in leaching yields of metals was observed.

Keywords: At. thiooxidans, pulp density, spent catalyst, bioleaching

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Authors: Norbert Simon, Rodeano Roslee, Abdul Ghani Rafek, Goh Thian Lai, Azimah Hussein, Lee Khai Ern

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The 54 km stretch of Ranau-Tambunan (RTM) road in Sabah is subjected to slope failures almost every year. This study is focusing on identifying section of roads that are susceptible to failure based on temporal landslide density and lineament density analyses. In addition to the analyses, the rock slopes in several sections of the road were assessed using the geological strength index (GSI) technique. The analysis involved 148 landslides that were obtained in 1978, 1994, 2009 and 2011. The landslides were digitized as points and the point density was calculated based on every 1km2 of the road. The lineaments of the area was interpreted from Landsat 7 15m panchromatic band. The lineament density was later calculated based on every 1km2 of the area using similar technique with the slope failure density calculation. The landslide and lineament densities were classified into three different classes that indicate the level of susceptibility (low, moderate, high). Subsequently, the two density maps were overlap to produce the final susceptibility map. The combination of both high susceptibility classes from these maps signifies the high potential of slope failure in those locations in the future. The final susceptibility map indicates that there are 22 sections of the road that are highly susceptible. Seven rock slopes were assessed along the RTM road using the GSI technique. It was found from the assessment that rock slopes along this road are highly fractured, weathered and can be classified into fair to poor categories. The poor condition of the rock slope can be attributed to the high lineament density that presence in the study area. Six of the rock slopes are located in the high susceptibility zones. A detailed investigation on the 22 high susceptibility sections of the RTM road should be conducted due to their higher susceptibility to failure, in order to prevent untoward incident to road users in the future.

Keywords: GSI, landslide, landslide density, landslide susceptibility, lineament density

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Authors: Seyedeh Samaneh Hosseini Yousefi

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Space does not play role just in mentioning the place or locations. It also takes part in people attendance and social structures. Urban space is of substantial aspects of city which is a public sphere for free and unlimited appearance of citizens. Along with such appearances and regarding physical, environmental and functional conditions, different personal and social behaviors can be seen and analyzed toward people. The main principle of an urban space is including social relations and communications. In this survey, urban space has been referred to one in which physical, environmental and functional attractions cause pause and staying of people. Surveys have shown that urban designers have discussed about place more than architects or planners. With attention to mutual relations between urban space, society and civilization, proper policy making and planning are essential due to achieving an ideal urban space. The survey has been decided to analyze the effect of functional and physical structure of urban spaces on citizens' social behaviors. Hence, Valiasr crossroads, Tehran identified public space, has been selected in which analytic-descriptive method utilized. To test the accuracy of assumptions, statistical test has been accomplished by SPSS. Findings have shown that functional structure affects social behaviors, relations, integration and participation more than physical structure does.

Keywords: citizens' social behavior, functional structure, physical structure, urban space

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Authors: B. K. Kanungo, Monika Thakur, Minati Baral

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8-hydroxyquinoline, (8HQ), experiences a renaissance due to its utility as a building block in metallosupramolecular chemistry and its versatile use of its derivatives in various fields of analytical chemistry, materials science, and pharmaceutics. It forms stable complexes with a variety of metal ions. Assembly of more than one such unit to form a polydentate chelator enhances its coordinating ability and the related properties due to the chelate effect resulting in high stability constant. Keeping in view the above, a nonadentate chelator N-[3,5-bis(8-hydroxyquinoline-2-amido)cyclohexyl]-8-hydroxyquinoline-2-carboxamide, (TACH2OX), containing a central cis,cis-1,3,5-triaminocyclohexane appended to three 8-hydroxyquinoline at 2-position through amide linkage is developed, and its solution thermodynamics, photophysical and Density Functional Theory (DFT) studies were undertaken. The synthesis of TACH2OX was carried out by condensation of cis,cis-1,3,5-triaminocyclohexane, (TACH) with 8‐hydroxyquinoline‐2‐carboxylic acid. The brown colored solid has been fully characterized through melting point, infrared, nuclear magnetic resonance, electrospray ionization mass and electronic spectroscopy. In solution, TACH2OX forms protonated complexes below pH 3.4, which consecutively deprotonates to generate trinegative ion with the rise of pH. Nine protonation constants for the ligand were obtained that ranges between 2.26 to 7.28. The interaction of the chelator with two trivalent metal ion Fe3+ and Al3+ were studied in aqueous solution at 298 K. The metal-ligand formation constants (ML) obtained by potentiometric and spectrophotometric method agree with each other. The protonated and hydrolyzed species were also detected in the system. The in-silico studies of the ligand, as well as the complexes including their protonated and deprotonated species assessed by density functional theory technique, gave an accurate correlation with each observed properties such as the protonation constants, stability constants, infra-red, nmr, electronic absorption and emission spectral bands. The nature of electronic and emission spectral bands in terms of number and type were ascertained from time-dependent density functional theory study and the natural transition orbitals (NTO). The global reactivity indices parameters were used for comparison of the reactivity of the ligand and the complex molecules. The natural bonding orbital (NBO) analysis could successfully describe the structure and bonding of the metal-ligand complexes specifying the percentage of contribution in atomic orbitals in the creation of molecular orbitals. The obtained high value of metal-ligand formation constants indicates that the newly synthesized chelator is a very powerful synthetic chelator. The minimum energy molecular modeling structure of the ligand suggests that the ligand, TACH2OX, in a tripodal fashion firmly coordinates to the metal ion as hexa-coordinated chelate displaying distorted octahedral geometry by binding through three sets of N, O- donor atoms, present in each pendant arm of the central tris-cyclohexaneamine tripod.

Keywords: complexes, DFT, formation constant, TACH2OX

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Authors: Zhanat Umarova

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Until the present time, modeling of the pores form influence on the hydraulic resistance of membranes and their permeability has not been analyzed. The aim of the given work is the theoretical consideration of the issue on the productivity of polymer membranes with the profile pores and determination of the optimum form of pores.

Keywords: modeling, polymer membranes, permeability, pore’s density

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Authors: Pravin Gaikwad, Prakash Mahanwar

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The main objective of incorporating natural fibers such as Henequen microfibers (NF) into the High-Density Polyethylene (HDPE) polymer matrix is to reduce the cost and to enhance the mechanical as well as other properties. The Henequen microfibers were chopped manually to 5-7mm in length and added into the polymer matrix at the optimized concentration of 8 wt %. In order to facilitate the link between Henequen microfibers (NF) and HDPE matrix, coupling agent such as Glycidoxy (Epoxy) Functional Methoxy Silane (GPTS) at various concentrations from 0.1%, 0.3%, 0.5%, 0.7%, 0.9%, and 1% by weight to the total fibers were added. The tensile strength of the composite increased marginally while % elongation at break of the composites decreased with increase in silane loading by wt %. Tensile modulus and stiffness observed increased at 0.9 wt % GPTS loading. Flexural as well as impact strength of the composite decreased with increase in GPTS loading by weight %. Dielectric strength of the composite also found increased marginally upto 0.5wt % silane loading and thereafter remained constant.

Keywords: Henequen microfibers (NF), polymer composites, HDPE, coupling agent, GPTS

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Authors: Christine M. Corrales, Gloria G. Delan, Rachel Luz V. Rica, Alfonso S. Piquero

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Marine protected areas (MPAs) in the study sites were established 8-13 years ago and are presently operational. This study was conducted to gather baseline information on the diversity, density and biomass of coral reef fishes inside and outside the four marine protected areas (MPAs) of Cawayan, Dalaguete; Daan-Lungsod Guiwang, Alcoy; North Granada, Boljoon and Sta. Cruz, Ronda. Coral reef fishes in the MPAs were identified using Fish Visual Census Method. Results of the t-test showed that the mean diversity (fish species/250m2) of target and non-target reef fish species found inside and outside the MPAs were significantly different. Density (ind./1,000m2) of target species inside and outside the MPAs showed no significant difference. Similarly, density of non-target species inside and outside the MPAs also showed no significant difference. This is an indication that fish density inside and outside the MPAs were more or less of the same condition. The mean biomass (kg/1,000m2) of target species inside and outside the MPAs showed a significant difference in contrast with non-target species inside and outside the MPAs which showed a no significant difference. Higher biomass of target fish species belonging to family Caesonidae (fusiliers) and Scaridae (parrotfishes) were commonly observed inside the MPAs. Results showed that fish species were more diverse with higher density and biomass inside the MPAs than the outside area. However, fish diversity and density were mostly contributed by non-target species. Hence, long term protection and management of MPAs is needed to effectively increase fish diversity, density and biomass specifically on target fish species.

Keywords: biomass, density, diversity, marine protected area, target fish species

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Authors: Jiang Yuqi

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Aims: The aim is to analyze the facilitators and barriers of family resilience in cancer patients based on the theoretical domain framework, provide a basis for intervention in the family resilience of cancer patients, and identify the progress and enlightenment of existing intervention projects. Methods: NVivo software was used to code the influencing factors using the framework of 14 theoretical domains as primary nodes; secondary nodes were then refined using thematic analysis, and specific influencing factors were aggregated and analyzed for evaluator reliability. Data sources: PubMed, Embase, CINAHL, Web of Science, Cochrane Library, MEDLINE, CNKI, and Wanfang (search dates: from construction to November 2023). Results: A total of 35 papers were included, with 142 coding points across 14 theoretical domains and 38 secondary nodes. The three most relevant theoretical domains are social influences (norms), the environment and resources, and emotions (mood). The factors with the greatest impact were family support, mood, confidence and beliefs, external support, quality of life, economic circumstances, family adaptation, coping styles with illness, and management. Conclusion: The factors influencing family resilience in cancer patients cover most of the theoretical domains in the Theoretical Domains Framework and are cross-cutting, multi-sourced, and complex. Further in-depth exploration of the key factors influencing family resilience is necessary to provide a basis for intervention research.

Keywords: cancer, survivors, family resilience, theoretical domains framework, literature review

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Authors: Arnab Majumdar, Srimani Sen

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In this paper, a vivid simulated study has been made on 35 GHz Ka-band window frequency in order to judge and compare the DC and high frequency properties of cubic ZnB-GaN with the existing hexagonal 4H-SiC. A flat profile p⁺pnn⁺ DDR structure of impatt is chosen and is optimized at a particular bias current density with respect to efficiency and output power taking into consideration the effect of mobile space charge also. The simulated results obtained reveals the strong potentiality of impatts based on both cubic ZnB-GaN and hexagonal 4H-SiC. The DC-to-millimeter wave conversion efficiency for cubic ZnB-GaN impatt obtained is 50% with an estimated output power of 2.83 W at an optimized bias current density of 2.5×10⁸ A/m². The conversion efficiency and estimated output power in case of hexagonal 4H-SiC impatt obtained is 22.34% and 40 W respectively at an optimum bias current density of 0.06×10⁸ A/m².

Keywords: cubic ZnB-GaN, hexagonal 4H-SiC, double drift impatt diode, millimetre wave, optimised bias current density, wide band gap semiconductor

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Authors: Behnaz Zolfaghari

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In civilized societies, linguists seek to find suitable equivalents for scientific terms in the common language of their society. Many researches have conducted surveys about language of science on one hand and media discourse on the other, but the goal of this research is the comparative analysis of science discourse in Persian academic media and public discourse in the general Persian media by applying experimental meta-function as one of the four theoretical tools introduced by Holiday’s Systemic Functional Grammar .The said analysis aims to explore the processes that can convert the language in which scientific facts are published to a language well suited to the interested layman. The results of comparison show that these two discourses use differently six processes of experimental meta-function. Comparing the redundancy of different processes, the researcher tried to re-identify these differences in these two discourses and present a model for the procedures of converting science discourse to popularized discourse. This model can be useful for those journalists and textbook authors who want to restate scientific technical texts in a simple style for inexpert addresser including general people and students.

Keywords: systemic functional grammar, discourse analysis, science language, popularization, media discourse

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Authors: Rifqi Alfadhillah Sentosa, Hasbi Fikru Syabi, Stephen

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West Java is a province in Indonesia which has a number of volcanoes. One of those volcanoes is Mt. Ciremai, located administratively at Kuningan and Majalengka District, and is known for its significant geothermal potential in Java Island. This research aims to assume geothermal prospects at Mt. Ciremai using Fault and Fracture Density (FFD) Method, which is correlated to the geochemistry of geothermal manifestations around the mountain. This FFD method is using SRTM data to draw lineaments, which are assumed associated with fractures and faults in the research area. These faults and fractures were assumed as the paths for reservoir fluids to reached surface as geothermal manifestations. The goal of this method is to analyze the density of those lineaments found in the research area. Based on this FFD Method, it is known that area with high density of lineaments located on Mt. Kromong at the northern side of Mt. Ciremai. This prospect area is proven by its higher geothermometer values compared to geothermometer values calculated at the south area of Mt. Ciremai.

Keywords: geothermal prospect, fault and fracture density, Mt. Ciremai, surface manifestation

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Authors: Traore Papa Touty

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This article presents a numerical method for determining the thermal conductivity of local materials, kapok plaster and tow plaster. It consists of heating the front face of a wall made from these two materials and at the same time insulating its rear face. We simultaneously study the curves of the evolution of the heat flux density as a function of time on the rear face and the evolution of the temperature gradient as a function of time between the heated face and the insulated face. Thermal conductivity is obtained when reaching a steady state when the evolution of the heat flux density and the temperature gradient no longer depend on time. The results showed that the theoretical value of thermal conductivity is obtained when the material has reached its equilibrium state. And the values obtained for different values of the convective exchange coefficients are appreciably equal to the experimental value.

Keywords: thermal conductivity, numerical method, heat exchange coefficient, transitional regime

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Authors: Paramita Banerjee, K. R. S. Chandrakumar, G. P. Das

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Bulk MgH2 has drawn much attention for the purpose of hydrogen storage because of its high hydrogen storage capacity (~7.7 wt %) as well as low cost and abundant availability. However, its practical usage has been hindered because of its high hydrogen desorption enthalpy (~0.8 eV/H2 molecule), which results in an undesirable desorption temperature of 3000C at 1 bar H2 pressure. To surmount the limitations of bulk MgH2 for the purpose of hydrogen storage, a detailed first-principles density functional theory (DFT) based study on the structure and stability of neutral (Mgm) and positively charged (Mgm+) Mg nanoclusters of different sizes (m = 2, 4, 8 and 12), as well as their interaction with molecular hydrogen (H2), is reported here. It has been found that due to the absence of d-electrons within the Mg atoms, hydrogen remained in molecular form even after its interaction with neutral and charged Mg nanoclusters. Interestingly, the H2 molecules do not enter into the interstitial positions of the nanoclusters. Rather, they remain on the surface by ornamenting these nanoclusters and forming new structures with a gravimetric density higher than 15 wt %. Our observation is that the inclusion of Grimme’s DFT-D3 dispersion correction in this weakly interacting system has a significant effect on binding of the H2 molecules with these nanoclusters. The dispersion corrected interaction energy (IE) values (0.1-0.14 eV/H2 molecule) fall in the right energy window, that is ideal for hydrogen storage. These IE values are further verified by using high-level coupled-cluster calculations with non-iterative triples corrections i.e. CCSD(T), (which has been considered to be a highly accurate quantum chemical method) and thereby confirming the accuracy of our ‘dispersion correction’ incorporated DFT calculations. The significance of the polarization and dispersion energy in binding of the H2 molecules are confirmed by performing energy decomposition analysis (EDA). A total of 16, 24, 32 and 36 H2 molecules can be attached to the neutral and charged nanoclusters of size m = 2, 4, 8 and 12 respectively. Ab-initio molecular dynamics (AIMD) simulation shows that the outermost H2 molecules are desorbed at a rather low temperature viz. 150 K (-1230C) which is expected. However, complete dehydrogenation of these nanoclusters occur at around 1000C. Most importantly, the host nanoclusters remain stable up to ~500 K (2270C). All these results on the adsorption and desorption of molecular hydrogen with neutral and charged Mg nanocluster systems indicate towards the possibility of reducing the dehydrogenation temperature of bulk MgH2 by designing new Mg-based nano materials which will be able to adsorb molecular hydrogen via this weak Mg-H2 interaction, rather than the strong Mg-H bonding. Notwithstanding the fact that in practical applications, these interactions will be further complicated by the effect of substrates as well as interactions with other clusters, the present study has implications on our fundamental understanding to this problem.

Keywords: density functional theory, DFT, hydrogen storage, molecular dynamics, molecular hydrogen adsorption, nanoclusters, physisorption

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Authors: Moulay Driss Mellaoui, Khadija Zaki, Khalid Abbiche, Abdallah Imjjad, Rachid Boutiddar, Abdelouahid Sbai, Aaziz Jmiai, Souad El Issami, Al Mokhtar Lamsabhi, Hanane Zejli

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This study presents a comprehensive analysis of six isoxazolidine and isoxazoline derivatives, leveraging a multifaceted approach that combines Density Functional Theory (DFT), AdmetSAR analysis, and molecular docking simulations to explore their electronic, pharmacokinetic, and anticancer properties. Through DFT analysis, using the B3LYP-D3BJ functional and the 6-311++G(d,p) basis set, we optimized molecular geometries, analyzed vibrational frequencies, and mapped Molecular Electrostatic Potentials (MEP), identifying key sites for electrophilic attacks and hydrogen bonding. Frontier Molecular Orbital (FMO) analysis and Density of States (DOS) plots revealed varying stability levels among the compounds, with 1b, 2b, and 3b showing slightly higher stability. Chemical potential assessments indicated differences in binding affinities, suggesting stronger potential interactions for compounds 1b and 2b. AdmetSAR analysis predicted favorable human intestinal absorption (HIA) rates for all compounds, highlighting compound 3b superior oral effectiveness. Molecular docking and molecular dynamics simulations were conducted on isoxazolidine and 4-isoxazoline derivatives targeting the EGFR receptor (PDB: 1JU6). Molecular docking simulations confirmed the high affinity of these compounds towards the target protein 1JU6, particularly compound 3b, among the isoxazolidine derivatives, compound 3b exhibited the most favorable binding energy, with a g score of -8.50 kcal/mol. Molecular dynamics simulations over 100 nanoseconds demonstrated the stability and potential of compound 3b as a superior candidate for anticancer applications, further supported by structural analyses including RMSD, RMSF, Rg, and SASA values. This study underscores the promising role of compound 3b in anticancer treatments, providing a solid foundation for future drug development and optimization efforts.

Keywords: isoxazolines, DFT, molecular docking, molecular dynamic, ADMET, drugs.

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Authors: Ha T. Pham, Shuichi Miyagawa

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Ongoing landscape transformation is one of the major causes behind disappearance of traditional landscapes, and lead to species and resource loss. Tree in paddy fields in the northeast of Thailand is one of those traditional landscapes. Using three different historical time layers, we acknowledged the severe deforestation and rapid urbanization happened in the region. Despite the general thinking of decline in tree density as consequences, the heterogeneous trend of changes in total tree density in three studied landscapes denied the hypothesis that number of trees in paddy field depend on the length of land use practice. On the other hand, due to selection of planting new trees on levees, existence of trees in paddy field are now rely on their values for human use. Besides, changes in land use and landscape structure had a significant impact on decision of which tree density level is considered as suitable for the landscape.

Keywords: aerial photographs, land use change, traditional landscape, tree in paddy fields

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Authors: Cunyu Zhang

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Based on Systemic Functional Linguistics, this paper aims to explore the complex aspectuality system of English. This study shows that the complex aspectuality is classified into complex viewpoint aspect which refers to the homogeneous or heterogeneous ways continuously viewing on the same situation by the speaker and complex situation aspect which is the combined configuration of the internal time schemata of situation. Through viewpoint shifting and repeating, the complex viewpoint aspect is formed in two combination ways. Complex situation aspect is combined by the way of hypotactic verbal complex and the limitation of participant and circumstance in a clause.

Keywords: aspect series, complex situation aspect, complex viewpoint aspect, systemic functional linguistics

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Authors: Fabio Salvador Aparecido Santos, Spencer Chainey, Richard Wortley

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Urban morphology can be understood as the study of the physical form of cities through its elements. Crime, at this turn, can be oversimplified as an action that breaks the rules established in a certain society. This study involves these two subjects through the relationship between elements of urban morphology and density of crime occurrences. We consider that there is a research gap about the influence of urban features on crime occurrences using statistic methods and mapping techniques on Geographic Information Systems. The investigation will comprehend three main phases. The first phase involves examining how theoretical principles associated with urban morphology can be viewed in terms of their influence on crime patterns. The second phase involves the development of tools to be used to model elements of urban morphology, and measure the relationship between these urban morphological elements and patterns of crime. The third phase involves determining the extent to which elements of the urban environment can contribute to crime reduction. Understanding the relationship between urban morphology and crime patterns in a Latin American context will help highlight the influence urban planning has on the crime problems that emerge in these settings, and how effectively urban planning can contribute to reducing crime.

Keywords: Agent-based Modelling, Environmental Criminology, Geographic Information System, Urban Morphology

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Authors: Tamer M. El-Messery

Abstract:

By-products from sunflower oil extraction, such as sunflower cakes, are rich sources of proteins with desirable functional properties for the food industry. However, challenges such as sensory drawbacks and the presence of phenolic compounds have hindered their widespread use. In this study, sunflower protein concentrates were obtained from sunflower cakes using different ant-greening solvents (ascorbic acid (ASC) and N-acetylcysteine (NAC)), and their functional properties were evaluated. The color of extracted proteins ranged from dark green to yellow, where the using of ASC and NAC agents enhanced the color. The protein concentrates exhibited high solubility (>70%) and antioxidant activity, with hydrophobicity influencing emulsifying activity. Emulsions prepared with these proteins showed stability and microencapsulation efficiency. Incorporation of protein concentrates into low-fat whipping cream formulations increased overrun and affected color characteristics. Rheological studies demonstrated pseudoplastic behavior in whipped cream, influenced by shear rates and protein content. Overall, sunflower protein isolates showed promising functional properties, indicating their potential as valuable ingredients in food formulations.

Keywords: functional properties, sunflower protein concentrates, antioxidant capacity, ant-greening agents, low-fat whipping cream

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Authors: L. Bikulciene, E. Venskaityte, G. Jarusevicius

Abstract:

Non-stationary and nonlinear signals generated by living complex systems defy traditional mechanistic approaches, which are based on homeostasis. Previous our studies have shown that the evaluation of the interactions of physiological signals by using special analysis methods is suitable for observation of physiological processes. It is demonstrated the possibility of using deep physiological model, based interpretation of the changes of the human body’s functional states combined with an application of the analytical method based on matrix theory for the physiological signals analysis, which was applied on high risk cardiac patients. It is shown that evaluation of cardiac signals interactions show peculiar for each individual functional changes at the onset of hemodynamic restoration procedure. Therefore we suggest that the alterations of functional state of the body, after patients overcome surgery can be complemented by the data received from the suggested approach of the evaluation of functional variables interactions.

Keywords: cardiac diseases, complex systems theory, ECG analysis, matrix analysis

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Authors: Oscar Corredor, Alexander Guzman, Adan Leon

Abstract:

Density is a bulk physical property that indicates the quality of a petroleum fraction. It is also a useful property to estimate various physicochemical properties of fraction and petroleum fluids; however, the determination of density of extra heavy residual (EHR) fractions by standard methodologies, (ASTM D70) shows limitations for samples with higher densities than 1.0879 g/cm3. For this reason, a dilution methodology was developed in order to determinate density for those particular fractions, 87 (EHR) fractions were obtained as products of the fractionation of Colombian typical Vacuum Distillation Residual Fractions using molecular distillation (MD) and extraction with Solvent N-hexane in Supercritical Conditions (SFEF) pilot plants. The proposed methodology showed reliable results that can be demonstrated with the standard deviation of repeatability and reproducibility values of 0.0031 and 0.0061 g/ml respectively. In the same way, it was possible to determine densities in fractions EHR up to 1.1647g/cm3 and °API values obtained were ten times less than the water reference value.

Keywords: API, density, vacuum residual, molecular distillation, supercritical fluid extraction

Procedia PDF Downloads 249

Authors: M. A. Tayfun, M. A. Alkhalidi

Abstract:

The exact theoretical expression describing the probability distribution of nonlinear sea-surface elevations derived from the second-order narrowband model has a cumbersome form that requires numerical computations, not well-disposed to theoretical or practical applications. Here, the same narrowband model is re-examined to develop a simpler closed-form approximation suitable for theoretical and practical applications. The salient features of the approximate form are explored, and its relative validity is verified with comparisons to other readily available approximations, and oceanic data.

Keywords: ocean waves, probability distributions, second-order nonlinearities, skewness coefficient, wave steepness

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

Abstract:

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

Procedia PDF Downloads 246