Search results for: thermodynamic properties

Authors: Hee Soo Kim, Ha Young Kyung

Abstract:

Happiness and pleasure are a result of dopamine, oxytocin, serotonin, and endorphin levels in the body. In order to increase the four neurochemical levels, it is important to associate daily activities with its corresponding neurochemical releases. This includes setting goals, maintaining social relationships, laughing frequently, and exercising regularly. The likelihood of experiencing happiness increases when all four neurochemicals are released at the optimal level. The achievement of happiness is important because it increases healthiness, productivity, and the ability to overcome adversity. To process emotions, electrical brain waves, brain structure, and neurochemicals must be analyzed. This research uses Chemcraft and Avogadro to determine the theoretical and chemical properties of the four neurochemical molecules. Each neurochemical molecule’s thermodynamic stability is calculated to observe the efficiency of the molecules. The study found that among dopamine, oxytocin, serotonin, alpha-, beta-, and gamma-endorphin, beta-endorphin has the lowest optimized energy of 388.510 kJ/mol. Beta-endorphin, a neurotransmitter involved in mitigating pain and stress, is the most thermodynamically stable and efficient molecule that is involved in the process of happiness. Through examining such properties of happiness neurotransmitters, the science of happiness is better understood.

Keywords: happiness, neurotransmitters, positive psychology, dopamine, oxytocin, serotonin, endorphins

Procedia PDF Downloads 125

Authors: Morteza Keshavarz

Abstract:

In this work, using density functional theory (DFT) thermodynamic stability and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized zigzag (8,0) CNT, armchair (4,4) CNT and nanocone complexes in water, for two attachment namely the sidewall and tip, is considered. Calculation of the total electronic energy (Et) and binding energy (Eb) of all complexes indicates that the most thermodynamic stability belongs to the sidewall-attachment of cyclophosphamide into functional nanocone. On the other hand, results from chemical hardness show that drug-functionalized zigzag (8,0) and armchair (4,4) complexes in the tip-attachment configuration possess the smallest and greatest chemical hardness, respectively. By computing the solvation energy, it is found that the solution of the drug and all complexes are spontaneous in water. Furthermore, chirality, type of nanovector (nanotube or nanocone), or attachment configuration have no effects on solvation energy of complexes.

Keywords: carbon nanotube, drug delivery, cyclophosphamide drug, density functional theory (DFT)

Procedia PDF Downloads 331

Authors: Gyula I. Tóth, Shaho Abdalla

Abstract:

Even though numerical simulations indeed have a significant precursory/supportive role in exploring the disordered phase displaying no long-range order in pattern formation models, studying the stability properties of this phase and determining the order of the ordered-disordered phase transition in these models necessitate an analytical description of the disordered phase. First, we will present the results of a comprehensive statistical analysis of a large number (1,000-10,000) of numerical simulations in the Swift-Hohenberg model, where the bulk disordered (or amorphous) phase is stable. We will show that the average free energy density (over configurations) converges, while the variance of the energy density vanishes with increasing system size in numerical simulations, which suggest that the disordered phase is a thermodynamic phase (i.e., its properties are independent of the configuration in the macroscopic limit). Furthermore, the structural analysis of this phase in the Fourier space suggests that the phase can be modeled by a colored isotropic Gaussian noise, where any instant of the noise describes a possible configuration. Based on these results, we developed the general mathematical framework of finding a pool of solutions to partial differential equations in the sense of continuous probability measure, which we will present briefly. Applying the general idea to the Swift-Hohenberg model we show, that the amorphous phase can be found, and its properties can be determined analytically. As the general mathematical framework is not restricted to continuum theories, we hope that the proposed methodology will open a new chapter in studying disordered phases.

Keywords: fundamental theory, mathematical physics, continuum models, analytical description

Procedia PDF Downloads 104

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

Abstract:

The full-potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation (GGA) is used to calculate the magnetic and optical properties of quaternary GaFeMnN. The results show that the compound becomes magnetic and half metallic and there is an apparition of peaks at low frequencies for the optical properties.

Keywords: optical properties, DFT, Spintronic, wave

Procedia PDF Downloads 523

Authors: Souhila Bendenia, Chahrazed Bendenia, Hanaa Merad-Dib, Sarra Merabet, Samia Moulebhar, Sid Ahmed Khantar

Abstract:

Today, environmental pollution is a major concernworldwide, threateninghumanhealth. Various techniques have been used, includingdegradation, filtration, advancedoxidationprocesses, ion exchange, membrane processes, and adsorption. The latter is one of the mostsuitablemethods, usinghighly efficient materials. In this study, NaX zeolite was modified with Cu or Ni at various rates. Following ion exchange, the samples were characterized by XRD, BET and SEM/EDX. After characterization, the exchanged zeolites were used for adsorption of various pollutants as CO2. Different thermodynamic parameters were studied such as Qst. XRD results show that the most intense peaks characteristic of 13X persist after the exchange reaction for all samples. The SEM images of our samples have uniform and regular crystal shapes. The results show that ion exhange with Cu or Ni affect the textural properties of X zeolites and prove that the exchange zeolites can be used as an adsorbent for depollution.

Keywords: X zeolites (NaX), ion exchange, characterization, adsorption

Procedia PDF Downloads 43

Authors: J. A. Louw Coetzee, Josua P. Meyer

Abstract:

The thermodynamic properties of different refrigerants in combination with the variation in geometrical properties (hydraulic diameter, aspect ratio, and inclination angle) of a rectangular microchannel determine the two-phase frictional pressure gradient. The effect of aspect ratio on frictional pressure drop had not been investigated enough during adiabatic two-phase flow and condensation in rectangular microchannels. This experimental study was concerned with measurement of the frictional pressure gradient in a rectangular microchannel, with hydraulic diameter of 900 μm. The aspect ratio of this microchannel was varied over a range that stretched from 0.3 to 3 in order to capture the effect of aspect ratio variation. A commonly used refrigerant, R134a, was used in the tests that spanned over a mass flux range of 100 to 1000 kg m-2 s-1 as well as the whole vapour quality range. This study formed part of a refrigerant condensation experiment and was therefore conducted at a saturation temperature of 40 °C. The study found that there was little influence of the aspect ratio on the frictional pressure drop at the test conditions. The data was compared to some of the well known micro- and macro-channel two-phase pressure drop correlations. Most of the separated flow correlations predicted the pressure drop data well at mass fluxes larger than 400 kg m-2 s-1 and vapour qualities above 0.2.

Keywords: aspect ratio, microchannel, two-phase, pressure gradient

Procedia PDF Downloads 333

Authors: Ebuwa Osagie, Vasilije Manovic

Abstract:

Exergy analysis provides the identification of the location, sources of thermodynamic inefficiencies, and magnitude in a thermal system. Thus, both the qualitative and quantitative assessment can be evaluated with exergy, unlike energy which is based on quantitative assessment only. The main purpose of exergy analysis is to identify where exergy is destroyed. Thus, reduction of the exergy destruction and losses associated with the capture plant systems can improve work potential. Furthermore, thermodynamic analysis of different configurations of the process helps to identify opportunities for reducing the steam requirements for each of the configurations. This paper presents steady-state simulation and exergy analysis of the 2-amino-2-methyl-1-propanol (AMP)-based post-combustion capture (PCC) plant. Exergy analysis performed for the AMP-based plant and the different configurations revealed that the rich split with intercooling configuration gave the highest exergy efficiency of 73.6%, while that of the intercooling and the reference AMP-based plant were 57.3% and 55.8% respectively.

Keywords: 2-amino-2-methyl-1-propanol, modelling, and simulation, post-combustion capture plant, exergy analysis, flowsheeting configurations

Procedia PDF Downloads 138

Authors: Catherine Joke Adeseko

Abstract:

Enzymatic browning is an economically important disorder that degrades organoleptic properties and prevent the consumer from purchasing fresh fruit and vegetables. Prevention and control of enzymatic browning in fruit and its product is imperative. Therefore, this study sought to investigate the catalytic effect of polyphenol oxidase (PPO) in the adverse browning of African bush mango (Irvingia gabonensis) fruit peel and pulp. PPO was isolated and purified, and its physicochemical properties, such as the effect of pH with SDS, temperature, and thermodynamic studies, which invariably led to thermal inactivation of purified PPO at 80 °C, were evaluated. The pH and temperature optima of PPO were found at 7.0 and 50, respectively. There was a gradual increase in the activity of PPO as the pH increases. However, the enzyme exhibited a higher activity at neutral pH 7.0, while enzymatic inhibition was observed at acidic region, pH 2.0. The presence of SDS at pH 5.0 downward was found to inhibit the activity of PPO from the peel and pulp of I. gabonensis. The average value of enthalpy (ΔH), entropy (ΔS), and Gibbs free energy (ΔG) obtained at 20 min of incubation and temperature 30 – 80 °C were respectively 39.93 kJ.mol-1, 431.57 J.mol-1 .K-1 and -107.99 kJ.mol-1 for peel PPO, and 37.92 kJ.mol-1, -442.51J.mol-1.K-1, and -107.22 kJ.mol-1 for pulp PPO. Thermal inactivation of PPO from I. gabonensis exhibited a reduction in catalytic activity as the temperature and duration of heat inactivation increases using catechol, reflected by an increment in k value. The half-life of PPO (t1/2) decreases as the incubation temperature increases due to the instability of the enzyme at high temperatures and was higher in pulp than peel. Both D and Z values decrease with increase in temperature. The information from this study suggests processing parameters for controlling PPO in the potential industrial application of I. gabonensis fruit in order to prolong the shelf-life of this fruit for maximum utilization.

Keywords: enzymatic, browning, characterization, activity

Procedia PDF Downloads 56

Authors: Jung-Ho Moon, Tae Kwon Ha

Abstract:

Abstract—High temperature deformation behavior of cast Fe-20Cr-5Al alloy has been investigated in this study by performing tensile and compression tests at temperatures from 1100 to 1200oC. Rectangular ingots of which the dimensions were 300×300×100 in millimeter were cast using vacuum induction melting. Phase equilibrium was calculated using the FactSage®, thermodynamic software and database. Tensile strength of cast Fe-20Cr-5Al alloy was 4 MPa at 1200oC. With temperature decreased, tensile strength increased rapidly and reached up to 13 MPa at 1100oC. Elongation also increased from 18 to 80% with temperature decreased from 1200oC to 1100oC. Microstructure observation revealed that M23C6 carbide was precipitated along the grain boundary and within the matrix.

Keywords: 20 Cr-5Al ferritic stainless, high temperature deformation, aging treatment, microstructure, mechanical properties

Procedia PDF Downloads 422

Authors: P. Rutkowski, G. Górny, L. Stobierski, D. Zientara, W. Piekarczyk, K. Tran

Abstract:

The polycrystalline dense alumina shows thermal conductivity about 30 W/mK and very high electrical resistivity. These last two properties can be modified by introducing commercial relatively cheap graphene nanoparticles which, as two-dimensional flakes show very high thermal and electrical properties. The aim of this work is to show that it is possible to manufacture the anisotropic alumina-graphene material with directed multilayer graphene particles. Such materials can show the anisotropic properties mentioned before.

Keywords: alumina, composite, hot-pressed, graphene, properties

Procedia PDF Downloads 238

Authors: O. Benturki, A. Benturki

Abstract:

Activated carbon was prepared from Jujube seeds by chemical activation with potassium hydroxide (KOH), followed by pyrolysis at 800°C. Batch studies were conducted for kinetic, thermodynamic and equilibrium studies on the adsorption of phenol (P) and 2-4 dichlorophenol (2-4 DCP) from aqueous solution, than the adsorption capacities followed the order of 2-4 dichlorophenol > phenol. The operating variables studied were initial phenols concentration, contact time, temperature and solution pH. Results show that the pH value of 7 is favorable for the adsorption of phenols. The sorption data have been analyzed using Langmuir and Freundlich isotherms. The isotherm data followed Langmuir Model. The adsorption processes conformed to the pseudo-second-order rate kinetics. Thermodynamic parameters such as enthalpy, entropy and Gibb’s free energy changes were also calculated and it was found that the sorption of phenols by Jujuba seeds activated carbon was a spontaneous process The maximum adsorption efficiency of phenol and 2-4 dichlorophenol was 142.85 mg.g−1 and 250 mg.g−1, respectively.

Keywords: activated carbon, adsorption, isotherms, Jujuba seeds, phenols, langmuir

Procedia PDF Downloads 280

Authors: Bahar Hazal Yalçınkaya, Bayram Yılmaz, Mustafa Özilgen

Abstract:

Brain information transmission in the neuronal network occurs in the form of electrical signals. Neural work transmits information between the neurons or neurons and target cells by moving charged particles in a voltage field; a fraction of the energy utilized in this process is dissipated via entropy generation. Exergy loss and entropy generation models demonstrate the inefficiencies of the communication along the dendritic trees. In this study, neurons of 4 different animals were analyzed with one dimensional cable model with N=6 identical dendritic trees and M=3 order of symmetrical branching. Each branch symmetrically bifurcates in accordance with the 3/2 power law in an infinitely long cylinder with the usual core conductor assumptions, where membrane potential is conserved in the core conductor at all branching points. In the model, exergy loss and entropy generation rates are calculated for each branch of equivalent cylinders of electrotonic length (L) ranging from 0.1 to 1.5 for four different dendritic branches, input branch (BI), and sister branch (BS) and two cousin branches (BC-1 & BC-2). Thermodynamic analysis with the data coming from two different cat motoneuron studies show that in both experiments nearly the same amount of exergy is lost while generating nearly the same amount of entropy. Guinea pig vagal motoneuron loses twofold more exergy compared to the cat models and the squid exergy loss and entropy generation were nearly tenfold compared to the guinea pig vagal motoneuron model. Thermodynamic analysis show that the dissipated energy in the dendritic tress is directly proportional with the electrotonic length, exergy loss and entropy generation. Entropy generation and exergy loss show variability not only between the vertebrate and invertebrates but also within the same class. Concurrently, single action potential Na⁺ ion load, metabolic energy utilization and its thermodynamic aspect contributed for squid giant axon and mammalian motoneuron model. Energy demand is supplied to the neurons in the form of Adenosine triphosphate (ATP). Exergy destruction and entropy generation upon ATP hydrolysis are calculated. ATP utilization, exergy destruction and entropy generation showed differences in each model depending on the variations in the ion transport along the channels.

Keywords: ATP utilization, entropy generation, exergy loss, neuronal information transmittance

Procedia PDF Downloads 360

Authors: Ahmed I. Shehab, Sabah M. Abdel Basir, M. A. Abdel Khalek, M. H. Soliman, G. Elgemeie

Abstract:

Spent bleaching earth (SBE) recycling and utilization as an adsorbent to eliminate dyes from aqueous solution was studied. Organic solvents and subsequent thermal treatment were carried out to recover and reactivate the SBE. The effect of pH, temperature, dye’s initial concentration, and contact time on the dye removal using recycled spent bleaching earth (RSBE) was investigated. Recycled SBE showed better removal affinity of cationic than anionic dyes. The maximum removal was achieved at pH 2 and 8 for anionic and cationic dyes, respectively. Kinetic data matched with the pseudo second-order model. The adsorption phenomenon governing this process was identified by the Langmuir and Freundlich isotherms for anionic dye while Freundlich model represented the sorption process for cationic dye. The changes of Gibbs free energy (ΔG°), enthalpy (ΔH°), and entropy (ΔS°) were computed and compared through thermodynamic study for both dyes.

Keywords: Spent bleaching earth, reactivation, regeneration, thermal treatment, dye removal, thermodynamic

Procedia PDF Downloads 145

Authors: Taha Zakaraia Abdel Wahid

Abstract:

The behavior of the unsteady non-equilibrium distribution function for a dilute gas under the effect of non-linear thermal radiation field is presented. For the best of our knowledge this is done for the first time at all. The distinction and comparisons between the unsteady perturbed and the unsteady equilibrium velocity distribution functions are illustrated. The equilibrium time for the dilute gas is determined for the first time. The non-equilibrium thermodynamic properties of the system (gas+the heated plate) are investigated. The results are applied to the Argon gas, for various values of radiation field intensity. 3D-Graphics illustrating the calculated variables are drawn to predict their behavior. The results are discussed.

Keywords: dilute gas, radiation field, exact solutions, travelling wave method, unsteady BGK model, irreversible thermodynamics, unsteady non-equilibrium distribution functions

Procedia PDF Downloads 468

Authors: Kevin A. Droguett, Edwin G. Pérez, Denis Fuentealba, Margarita E. Aliaga, Angélica M. Fierro

Abstract:

Supramolecular chemistry is a field of growing interest. Moreover, studying the formation of host-guest complexes between macrocycles and dyes is highly attractive due to their potential applications. Examples of the above are drug delivery, catalytic process, and sensing, among others. There are different dyes of interest in the literature; one example is the quinolinone derivatives. Those molecules have good optical properties and chemical and thermal stability, making them suitable for developing fluorescent probes. Secondly, several macrocycles can be seen in the literature. One example is the cucurbiturils. This water-soluble macromolecule family has a hydrophobic cavity and two identical carbonyl portals. Additionally, the thermodynamic analysis of those supramolecular systems could help understand the affinity between the host and guest, their interaction, and the main stabilization energy of the complex. In this work, two 7-(diethylamino) quinoline-2 (1H)-one derivative (QD1-2) and their interaction with cucurbit[7]uril (CB[7]) were studied from an experimental and in-silico point of view. For the experimental section, the complexes showed a 1:1 stoichiometry by HRMS-ESI and isothermal titration calorimetry (ITC). The inclusion of the derivatives on the macrocycle lends to an upward shift in the fluorescence intensity, and the pKa value of QD1-2 exhibits almost no variation after the formation of the complex. The thermodynamics of the inclusion complexes was investigated using ITC; the results demonstrate a non-classical hydrophobic effect with a minimum contribution from the entropy term and a constant binding on the order of 106 for both ligands. Additionally, dynamic molecular studies were carried out during 300 ns in an explicit solvent at NTP conditions. Our finding shows that the complex remains stable during the simulation (RMSD ~1 Å), and hydrogen bonds contribute to the stabilization of the systems. Finally, thermodynamic parameters from MMPBSA calculations were obtained to generate new computational insights to compare with experimental results.

Keywords: host-guest complexes, molecular dynamics, quinolin-2(1H)-one derivatives dyes, thermodynamics

Procedia PDF Downloads 58

Authors: Mousa Meratizaman, Sina Monadizadeh, Majid Amidpour

Abstract:

One of the most favorable thermal desalination methods used widely today is Multi Effect Desalination. High energy consumption in this method causes coupling it with high temperature power cycle like gas turbine. This combination leads to higher energy efficiency. One of the high temperature power systems which have cogeneration opportunities is Solid Oxide Fuel Cell / Gas Turbine. Integration of Multi Effect Desalination with Solid Oxide Fuel Cell /Gas Turbine power cycle in a range of 300-1000 kW is considered in this article. The exhausted heat of Solid Oxide Fuel Cell /Gas Turbine power cycle is used in Heat Recovery Steam Generator to produce needed motive steam for Desalination unit. Thermodynamic simulation and parametric studies of proposed system are carried out to investigate the system performance.

Keywords: solid oxide fuel cell, thermodynamic simulation, multi effect desalination, gas turbine hybrid cycle

Procedia PDF Downloads 339

Authors: S. Louhibi-Fasla, H. Achour, B. Amrani

Abstract:

The purpose of this work is to provide some additional information to the existing data on the physical properties of AlBi with state-of-the-art first-principles method of the full potential linear augmented plane wave (FPLAPW). Additionally to the structural properties, the electronic properties have also been investigated. The dependence of the volume, the bulk modulus, the variation of the thermal expansion α, as well as the Debye temperature are successfully obtained in the whole range from 0 to 30 GPa and temperature range from 0 to 1200 K. The latter are the basis of solid-state science and industrial applications and their study is of importance to extend our knowledge on their specific behaviour when undergoing severe constraints of high pressure and high temperature environments.

Keywords: AlBi, FP-LAPW, structural properties, electronic properties

Procedia PDF Downloads 353

Authors: S. Ghafoori, A. Al-Harbi, B. Al-Ajmi, A. Al-Shaalan, A. Al-Ajmi, M. Ali Juma

Abstract:

Seismic methods play an important role in the exploration for hydrocarbon reservoirs. However, the success of the method depends strongly on the reliability of the measured or predicted information regarding the velocity of sound in the media. Speed of sound has been used to study the thermodynamic properties of fluids. In this study, experimental data are reported and analyzed on the speed of sound in toluene and octane binary mixture. Three-factor three-level Box-Benhkam design is used to determine the significance of each factor, the synergetic effects of the factors, and the most significant factors on speed of sound. The developed mathematical model and statistical analysis provided a critical analysis of the simultaneous interactive effects of the independent variables indicating that the developed quadratic models were highly accurate and predictive.

Keywords: experimental design, octane, speed of sound, toluene

Procedia PDF Downloads 248

Authors: Georgi Y. Georgiev, Matthew Brouillet

Abstract:

This research applies the power of agent-based modeling to a pivotal question at the intersection of biology, computer science, physics, and complex systems theory about the self-organization processes in open, complex, non-equilibrium thermodynamic systems. Central to this investigation is the principle of Maximum Entropy Production (MEP). This principle suggests that such systems evolve toward states that optimize entropy production, leading to the formation of structured environments. It is hypothesized that guided by the least action principle, open thermodynamic systems identify and follow the shortest paths to transmit energy and matter, resulting in maximal entropy production, internal structure formation, and a decrease in internal entropy. Concurrently, it is predicted that there will be an increase in system information as more information is required to describe the developing structure. To test this, an agent-based model is developed simulating an ant colony's formation of a path between a food source and its nest. Utilizing the Netlogo software for modeling and Python for data analysis and visualization, self-organization is quantified by calculating the decrease in system entropy based on the potential states and distribution of the ants within the simulated environment. External entropy production is also evaluated for information increase and efficiency improvements in the system's action. Simulations demonstrated that the system begins at maximal entropy, which decreases as the ants form paths over time. A range of system behaviors contingent upon the number of ants are observed. Notably, no path formation occurred with fewer than five ants, whereas clear paths were established by 200 ants, and saturation of path formation and entropy state was reached at populations exceeding 1000 ants. This analytical approach identified the inflection point marking the transition from disorder to order and computed the slope at this point. Combined with extrapolation to the final path entropy, these parameters yield important insights into the eventual entropy state of the system and the timeframe for its establishment, enabling the estimation of the self-organization rate. This study provides a novel perspective on the exploration of self-organization in thermodynamic systems, establishing a correlation between internal entropy decrease rate and external entropy production rate. Moreover, it presents a flexible framework for assessing the impact of external factors like changes in world size, path obstacles, and friction. Overall, this research offers a robust, replicable model for studying self-organization processes in any open thermodynamic system. As such, it provides a foundation for further in-depth exploration of the complex behaviors of these systems and contributes to the development of more efficient self-organizing systems across various scientific fields.

Keywords: complexity, self-organization, agent based modelling, efficiency

Procedia PDF Downloads 38

Authors: I. O. Nascimento, J. T. Manzi

Abstract:

The drying process is an important operation in the chemical industry and it is widely used in the food, grain industry and fertilizer industry. However, for demanding a considerable consumption of energy, such a process requires a deep energetic analysis in order to reduce operating costs. This paper deals with thermodynamic optimization applied to rotary dryers based on the entropy production minimization, aiming at to reduce the energy consumption. To do this, the mass, energy and entropy balance was used for developing a relationship that represents the rate of entropy production. The use of the Second Law of Thermodynamics is essential because it takes into account constraints of nature. Since the entropy production rate is minimized, optimals conditions of operations can be established and the process can obtain a substantial gain in energy saving. The minimization strategy had been led using classical methods such as Lagrange multipliers and implemented in the MATLAB platform. As expected, the preliminary results reveal a significant energy saving by the application of the optimal parameters found by the procedure of the entropy minimization It is important to say that this method has shown easy implementation and low cost.

Keywords: thermodynamic optimization, drying, entropy minimization, modeling dryers

Procedia PDF Downloads 236

Authors: Mohamad Saab, Sidi Souvi

Abstract:

In a major nuclear accident, the released fission products (FPs) and the structural materials are likely to influence the transport of iodine in the reactor coolant system (RCS) of a pressurized water reactor (PWR). So far, the thermodynamic data on cesium and silver species used to estimate the magnitude of FP release show some discrepancies, data are scarce and not reliable. For this reason, it is crucial to review the thermodynamic values related to cesium and silver materials. To this end, we have used state-of-the-art quantum chemical methods to compute the formation enthalpies and entropies of AgHMoO₄, CsHMoO₄, and AgCsMoO₄ in the gas phase. Different quantum chemical methods have been investigated (DFT and CCSD(T)) in order to predict the geometrical parameters and the energetics including the correlation energy. The geometries were optimized with TPSSh-5%HF method, followed by a single point calculation of the total electronic energies using the CCSD(T) wave function method. We thus propose with a final uncertainty of about 2 kJmol⁻¹ standard enthalpies of formation of AgHMoO₄, CsHMoO₄, and AgCsMoO₄.

Keywords: nuclear accident, ASTEC code, thermochemical database, quantum chemical methods

Procedia PDF Downloads 160

Authors: Renzo Castillo, George Tsatsaronis

Abstract:

High-temperature ceramic membranes for air separation represents an important option to reduce the significant efficiency drops incurred in state-of-the-art cryogenic air separation for high tonnage oxygen production required in oxyfuel power stations. This study is focused on the thermodynamic analysis of two power plant model designs: the state-of-the-art supercritical 600ᵒC hard coal plant (reference power plant Nordrhein-Westfalen) and the membrane-based oxyfuel concept implemented in this reference plant. In the latter case, the oxygen is separated through a mixed-conducting hollow fiber perovskite membrane unit in the three-end operation mode, which has been simulated under vacuum conditions on the permeate side and at high-pressure conditions on the feed side. The thermodynamic performance of each plant concept is assessed by conventional exergetic analysis, which determines location, magnitude and sources of efficiency losses, and advanced exergetic analysis, where endogenous/exogenous and avoidable/unavoidable parts of exergy destruction are calculated at the component and full process level. These calculations identify thermodynamic interdependencies among components and reveal the real potential for efficiency improvements. The endogenous and exogenous exergy destruction portions are calculated by the decomposition method, a recently developed straightforward methodology, which is suitable for complex power stations with a large number of process components. Lastly, an improvement priority ranking for relevant components, as well as suggested changes in process layouts are presented for both power stations.

Keywords: exergy, carbon capture and storage, ceramic membranes, perovskite, oxyfuel combustion

Procedia PDF Downloads 162

Authors: Craig Jantzen, Tim Abram, Dirk Engelberg, Hugues Lambert, Daniel Cooper

Abstract:

Molten salts are of high interest for use as coolants in nuclear reactors due to favourable high temperature and thermodynamic properties. The corrosive behaviour of molten salts however pose a materials integrity challenge. Three Ni / Ni-Fe based and two Mo based alloys have been exposed to molten eutectics (LiCl-KCl at 59.5:40.5 mol% and KCl-MgCl2 at 68:32 mol%) at 600°C and 800°C for durations up to 500hrs. Corrosion was observed to preferentially attack alloy constituents in order of their reactivity, with chromium the most vulnerable and depleted element. Alloy weight-loss per unit area was calculated to give linear corrosion rates, discounting any initial rapid corrosion of impurities. Further analysis was carried out using ICP-MS, SEM and EDX techniques to give a more detailed view of the corrosion mechanisms.

Keywords: molten salt, salt, corrosion, high temperature, licl, KCL, MgCl, molybdenum, nickel, superalloys

Procedia PDF Downloads 407

Authors: Lenka Matulova

Abstract:

Geopolymers are alumosilicate materials that have long been studied. Despite this fact, little is known about the long-term stability of geopolymer mechanical and structural properties, so crucial for their successful industrial application. To improve understanding, we investigated the effect of four different types of environments on the mechanical and structural properties of a metakaolin-based geopolymer (MK GP). The MK GP samples were stored in laboratory conditions (control samples), in water at 20 °C, in water at 80 °C, and outside exposed to the weather. Compressive and tensile strengths were measured after 28, 56, 90, and 360 days. In parallel, structural properties were analyzed using XRD, SEM, and mercury intrusion porosimetry. Whereas the mechanical properties of the samples in laboratory conditions and in 20 °C water were stable, the mechanical properties of the outdoor samples and the samples 80 °C water decreased noticeably after 360 days. Structural analyses were focused on changes in sample microstructure (developing microcrack network, porosity) and identifying zeolites, the presence of which would indicate detrimental processes in the structure that can change it from amorphous to crystalline. No zeolites were found during the 360-day period in MK GP samples, but the reduction in mechanical properties coincided with a developing network of microcracks and changes in pore size distribution.

Keywords: geopolymer, long-term properties, mechanical properties, metakaolin, structural properties

Procedia PDF Downloads 205

Authors: H. Assaedi, F. U. A. Shaikh, I. M. Low

Abstract:

This paper presents the effects of mixing procedures on mechanical properties of flyash-based geopolymer matrices containing nanosilica (NS) at 0.5%, 1.0%, 2.0%, and 3.0% by wt.. Comparison is made with conventional mechanical dry-mixing of NS with flyash and wet-mixing of NS in alkaline solutions. Physical and mechanical properties are investigated using X-Ray Diffraction (XRD) and Scanning Electron Microscope (SEM). Results show that generally the addition of NS particles enhanced the microstructure and improved flexural and compressive strengths of geopolymer nanocomposites. However, samples prepared using dry-mixing approach demonstrate better physical and mechanical properties than wet-mixing of NS.

Keywords: geopolymer, nano-silica, dry mixing, wet mixing, physical properties, mechanical properties

Procedia PDF Downloads 214

Authors: Seyed Abbas Tabatabaei, Alireza Kiasat, Ferdows Karimi Alkouhi

Abstract:

In order to use bitumen in hot mix asphalt, it must have specific characteristics. There are some methods to reach these properties. Using polymer modifiers are one of the methods to modify the bitumen properties. In this paper, the effect of Styrene-Butadiene-Rubber that is one of the bitumen polymer modifiers on rheology properties of bitumen is studied. In this regard, the rheological properties of base bitumen and the modified bitumen with 3, 4, and 5 percent of Styrene-Butadiene-Rubber (SBR) were analysed. The results show that bitumen modified with 5 percent of SBR has the best performance than the other samples.

Keywords: bitumen, polymer modifier, styrene-butadiene-rubber, rheological properties

Procedia PDF Downloads 296

Authors: Olumuyiwa Ayoola Kokapi, Olugbenga Solomon Bello

Abstract:

Dyes are organic compounds with complex aromatic molecular structure that resulted in fast colour on a substance. Dye effluent found in wastewater generated from the dyeing industries is one of the greatest contributors to water pollution. Groundnut hull (GH) is an agricultural material that constitutes waste in the environment. Environmental contamination by hazardous organic chemicals is an urgent problem, which is partially solved through adsorption technologies. The choice of groundnut hull was promised on the understanding that some materials of agricultural origin have shown potentials to act as Adsorbate for hazardous organic chemicals. The aim of this research is to evaluate the potential of groundnut hull to adsorb Crystal violet dye through kinetic, isotherm and thermodynamic studies. The prepared groundnut hulls was characterized using Brunauer, Emmett and Teller (BET), Fourier transform infrared (FTIR) and scanning electron microscopy (SEM). Operational parameters such as contact time, initial dye concentration, pH, and effect of temperature were studied. Equilibrium time for the adsorption process was attained in 80 minutes. Adsorption isotherms used to test the adsorption data were Langmuir and Freundlich isotherms model. Thermodynamic parameters such as ∆G°, ∆H°, and ∆S° of the adsorption processes were determined. The results showed that the uptake of dye by groundnut hulls occurred at a faster rate, corresponding to an increase in adsorption capacity at equilibrium time of 80 min from 0.78 to 4.45 mg/g and 0.77 to 4.45mg/g with an increase in the initial dye concentration from 10 to 50 mg/L for pH 3.0 and 8.0 respectively. High regression values obtained for pseudo-second-order kinetic model, sum of square error (SSE%) values along with strong agreement between experimental and calculated values of qe proved that pseudo second-order kinetic model fitted more than pseudo first-order kinetic model. The result of Langmuir and Freundlich model showed that the adsorption data fit the Langmuir model more than the Freundlich model. Thermodynamic study demonstrated the feasibility, spontaneous and endothermic nature of the adsorption process due to negative values of free energy change (∆G) at all temperatures and positive value of enthalpy change (∆H) respectively. The positive values of ∆S showed that there was increased disorderliness and randomness at the solid/solution interface of crystal violet dye and groundnut hulls. The present investigation showed that, groundnut hulls (GH) is a good low-cost alternative adsorbent for the removal of Crystal Violet (CV) dye from aqueous solution.

Keywords: adsorption, crystal violet dye, groundnut halls, kinetics

Procedia PDF Downloads 342

Authors: Otokiti Mojeed Jimoh

Abstract:

This work investigates the possibility of using recycled polyethylene LDPE as a base polymer in production of different products (shoe sole, foot mat, and many more) using carbon black as a filler to improve its mechanical properties, like hardness, tensile stress properties and elongation at break properties, from the result so far gotten there is a possibility that there is an increase in the mechanical properties of the sample compare to natural rubber sample.

Keywords: recycled polyethylene, base polymer, hardness, stress properties

Procedia PDF Downloads 379

Authors: M. Momoh, S. Abdullahi, A. U. Moreh

Abstract:

Zinc oxide (ZnO) thin films were prepared on corning (7059) glass substrates at a thickness of 75.5 and 130.5 nm by RF sputtering technique. The deposition was carried out at room temperature after which the samples were annealed in open air at 150°C. The electrical and structural properties of these films were studied. The electrical properties of the films were monitored by four-point probe method while the structural properties were studied by X-ray diffraction (XRD). It was found that the electrical resistance of the films decreases with increase in the thickness of the films. The XRD analysis of the films showed that the films have a peak located at 34.31°-34.35° with hkl (002). Other parameters calculated include the stress (σ) and the grain size (D).

Keywords: electrical properties, film thickness, structural properties, zinc oxide

Procedia PDF Downloads 351

Authors: Abdel-Mohdy, A. Abou-Okeil, S. El-Sabagh, S. M. El-Sawy

Abstract:

Chitosan polyacrylic acid composite membranes were prepared by a bulk polymerization method in the presence of N, N'-methylene bisacrylamide (crosslinker) and ammonium persulphate as initiator. Membranes prepared from this copolymer in presence and absence of Ag nanoparticles were characterized by measuring mechanical and physical properties, water up-take and antibacterial properties. The results obtained indicated that the prepared membranes have antibacterial properties which increases with adding Ag nanoparticles.

Keywords: Ag nanoparticles , antimicrobial, Membrane, composites, mechanical properties, physical properties

Procedia PDF Downloads 448