Search results for: thermodynamic equilibria

Authors: Yesim Ozogul, Mustafa Durmuş, Fatih Ozogul, Esmeray Kuley Boğa, Yılmaz Uçar, Hatice Yazgan

Abstract:

The effects of oil-in-water nanoemulsions on the sensory, chemical (total volatile basic nitrogen (TVB-N), thiobarbituric acid (TBA), peroxide value (PV) and free fatty acids (FFA), and microbiological qualities (total viable count (TVC), total psychrophilic bacteria, and total Enterbactericaea bacteria) of sea bream fillets stored at 2 ± 2°C were investigated. Physical properties of emulsions (viscosity, the particle size of droplet, thermodynamic stability, refractive index and surface tension) were determined. The results showed that the use of nanoemulsion extended the shelf life of fish 2 days when compared with the control. Treatment with nanoemulsions significantly (p<0.05) decreased the values of biochemical parameters during storage period. Bacterial growth was inhibited by the use of nanoemulsions. Based on the results, it can be concluded that nanoemulsions based on commercial oils extended the shelf life and improved the quality of sea bass fillets during storage period.

Keywords: lipid oxidation, nanoemulsion, sea bass, quality parameters

Procedia PDF Downloads 479

Authors: Jong-Min Park, Hyung-Ki Park, Seok Hong Min, Tae Kwon Ha

Abstract:

Titanium is widely used due to its high specific strength, good biocompatibility, and excellent corrosion resistance. In order to produce titanium powders, it is necessary to melt titanium, and generally it is conducted by an induction heating method using Al₂O₃ ceramic crucible. However, since titanium reacts chemically with Al₂O₃, it is difficult to melt titanium by the induction heating method using Al₂O₃ crucible. To avoid this problem, we studied the chemical stability of the various crucibles such as Al₂O₃, MgO, ZrO₂, and Y₂O₃ crucibles to molten titanium. After titanium lumps (Grade 2, O(oxygen)<0.25wt%) were placed in each crucible, they were heated to 1800℃ with a heating rate of 5 ℃/min, held at 1800℃ for 30 min, and finally cooled to room temperature with a cooling rate of 5 ℃/min. All heat treatments were carried out in high purity Ar atmosphere. To evaluate the chemical stability, thermodynamic data such as Ellingham diagram were utilized, and also Vickers hardness test, microstructure analysis, and EPMA quantitative analysis were performed. As a result, Al₂O₃, MgO and ZrO₂ crucibles chemically reacted with molten titanium, but Y₂O₃ crucible rarely reacted with it.

Keywords: titanium, induction melting, crucible, chemical stability

Procedia PDF Downloads 301

Authors: Behzad Panahirad, UğUr Atikol

Abstract:

The current study is based on a combined heat and power system with multi-objectives, driven by biomass. The system consists of a combustion chamber (CC), a single effect absorption cooling system (SEACS), an air conditioning unit (AC), a reheat steam Rankine cycle (RRC), an organic Rankine cycle (ORC) and an electrolyzer. The purpose of this system is to produce hydrogen, electricity, heat, cooling, and air conditioning. All the simulations had been performed by Engineering Equation Solver (EES) software. Pine sawdust is the selected biofuel for the combustion process. The overall utilization factor (εₑₙ) and exergetic efficiency (ψₑₓ) were calculated to be 2.096 and 24.03% respectively. The performed renewable and environmental impact analysis indicated a sustainability index of 1.316 (SI) and a specific CO2 emission of 353.8 kg/MWh. The parametric study is conducted based on the variation of ambient (sink) temperature, biofuel mass flow rate, and boilers outlet temperatures. The parametric simulation showed that the increase in biofuel mass flow rate has a positive effect on the sustainability of the system.

Keywords: biomass, exergy assessment, multi-objective plant, CO₂ emission, irreversibility

Procedia PDF Downloads 169

Authors: Amin Ardali, Mohammadreza Khalili, Mohammadreza Rezai

Abstract:

In this paper, dynamic response of thin smart composite panel subjected to low-velocity transverse impact is investigated. Shape memory wires are used to reinforced curved composite panel in a smart way. One-dimensional thermodynamic constitutive model by Liang and Rogers is used for estimating the structural recovery stress. The two degrees-of-freedom mass-spring model is used for evaluation of the contact force between the curved composite panel and the impactor. This work is benefited from the Hertzian linear contact model which is linearized for the impact analysis of curved composite panel. The governing equations of curved panel are provided by first-order shear theory and solved by Fourier series related to simply supported boundary condition. For this purpose, the equation of doubly curved panel motion included the uniform in-plane forces is obtained. By the present analysis, the curved panel behavior under low-velocity impact, and also the effect of the impact parameters, the shape memory wire and the curved panel dimensions are studied.

Keywords: doubly curved shell, SMA wire, impact response, smart material, shape memory alloy

Procedia PDF Downloads 403

Authors: Roland Tolulope Loto, Cleophas Akintoye Loto, Abimbola Patricia Popoola

Abstract:

The inhibiting action of 2-dimethylamine on the electrochemical behaviour of austenitic stainless steel (type 304) in dilute hydrochloric was evaluated through weight-loss method, open circuit potential measurement and potentiodynamic polarization tests at specific concentrations of the organic compound. Results obtained reveal that the compound performed effectively giving a maximum inhibition efficiency of 79% at 12.5% concentration from weight loss analysis and 80.9% at 12.5% concentration from polarization tests. The average corrosion potential of -321 mV was obtained the same concentration from other tests which is well within passivation potentials on the steel thus, providing good protection against corrosion in the acid solutions. 2-dimethylamine acted through physiochemical interaction at the steel/solution interface from thermodynamic calculations and obeyed the Langmuir adsorption isotherm. The values of the inhibition efficiency determined from the three methods are in reasonably good agreement. Polarization studies showed that the compounds behaved as cathodic type inhibitor.

Keywords: corrosion, 2-dimethylamine, inhibition, adsorption, hydrochloric acid, steel

Procedia PDF Downloads 318

Authors: Yasser El-Henawy, M. Abd El-Kader, Gamal H. Moustafa

Abstract:

A theoretical study of a humidification dehumidification solar desalination unit has been carried out to increase understanding the effect of weather conditions on the unit productivity. A humidification-dehumidification (HD) solar desalination unit has been designed to provide fresh water for population in remote arid areas. It consists of solar water collector and air collector; to provide the hot water and air to the desalination chamber. The desalination chamber is divided into humidification and dehumidification towers. The circulation of air between the two towers is maintained by the forced convection. A mathematical model has been formulated, in which the thermodynamic relations were used to study the flow, heat and mass transfer inside the humidifier and dehumidifier. The present technique is performed in order to increase the unit performance. Heat and mass balance has been done and a set of governing equations has been solved using the finite difference technique. The unit productivity has been calculated along the working day during the summer and winter sessions and has compared with the available experimental results. The average accumulative productivity of the system in winter has been ranged between 2.5 to 4 kg/m2.day, while the average summer productivity has been found between 8 to 12 kg/m2 day.

Keywords: solar desalination, solar collector, humidification and dehumidification, simulation, finite difference, water productivity

Procedia PDF Downloads 411

Authors: Abeer S. Elsherbiny, Ali H. Gemeay

Abstract:

In this study, graphene oxide (GO) nanosheets have been synthesized and characterized using different spectroscopic tools such as X-ray diffraction spectroscopy, infrared Fourier transform (FT-IR) spectroscopy, BET specific surface area and Transmission Electronic Microscope (TEM). The prepared GO was investigated for the removal of malachite green, a cationic dye from aqueous solution. The removal methods of malachite green has been proceeded via adsorption process. GO nanosheets can be predicted as a good adsorbent material for the adsorption of cationic species. The adsorption of the malachite green onto the GO nanosheets has been carried out at different experimental conditions such as adsorption kinetics, concentration of adsorbate, pH, and temperature. The kinetics of the adsorption data were analyzed using four kinetic models such as the pseudo first-order model, pseudo second-order model, intraparticle diffusion, and the Boyd model to understand the adsorption behavior of malachite green onto the GO nanosheets and the mechanism of adsorption. The adsorption isotherm of adsorption of the malachite green onto the GO nanosheets has been investigated at 25, 35 and 45 °C. The equilibrium data were fitted well to the Langmuir model. Various thermodynamic parameters such as the Gibbs free energy (ΔG°), enthalpy (ΔH°), and entropy (ΔS°) change were also evaluated. The interaction of malachite green onto the GO nanosheets has been investigated by infrared Fourier transform (FT-IR) spectroscopy.

Keywords: adsorption, graphene oxide, kinetics, malachite green

Procedia PDF Downloads 411

Authors: Ildar Akhmadullin, Mayank Tyagi

Abstract:

The subject of this paper is the design analysis of a single well power production unit from low enthalpy geothermal resources. A complexity of the project is defined by a low temperature heat source that usually makes such projects economically disadvantageous using the conventional binary power plant approach. A proposed new compact design is numerically analyzed. This paper describes a thermodynamic analysis, a working fluid choice, downhole heat exchanger (DHE) and turbine calculation results. The unit is able to produce 321 kW of electric power from a low enthalpy underground heat source utilizing n-Pentane as a working fluid. A geo-pressured reservoir located in Vermilion Parish, Louisiana, USA is selected as a prototype for the field application. With a brine temperature of 126℃, the optimal length of DHE is determined as 304.8 m (1000ft). All units (pipes, turbine, and pumps) are chosen from commercially available parts to bring this project closer to the industry requirements. Numerical calculations are based on petroleum industry standards. The project is sponsored by the Department of Energy of the US.

Keywords: downhole heat exchangers, geothermal power generation, organic rankine cycle, refrigerants, working fluids

Procedia PDF Downloads 315

Authors: D.Rached, M.Rabah

Abstract:

First principles calculations are carried out to investigate the structural, electronic, and elastic properties of the utraincompressible materials, namely, noble metal carbide of Rhenium carbide (ReC) in four phases, the rocksalt (NaCl-B1), zinc blende (ZB-B2), the tungsten carbide(Bh) (WC), and the nickel arsenide (NiAs-B8).The ground state properties such as the equilibrium lattice constant, elastic constants, the bulk modulus its pressure derivate, and the hardness of ReC in these phases are systematically predicted by calculations from first–principles. The corresponding calculated bulk modulus is comparable with that of diamond, especially for the B8 –type rhenium carbide (ReC), the incompressibility along the c axis is demonstrated to exceed the linear incompressibility of diamond. Our calculations confirm in the nickel arsenide (B8) structure the ReC is found to be stable with a large bulk modulus B=440 GPa and the tungsten carbide (WC) structure becomes the most more favourable with to respect B3 and B1 structures, which ReC- WC is meta-stable. Furthermore, the highest bulk modulus values in the zinc blende (B3), rock salt (B1), tungsten carbide (WC), and the nickel arsenide (B8) structures (294GPa, 401GPa, 415GPa and 447 GPa, respectively) indicates that ReC is a hard material, and is superhard compound H(B8)= 36 GPa compared with the H(diamond)=96 GPa and H(c BN)=63.10 GPa.

Keywords: DFT, FP-LMTO, mechanical properties, elasticity, high pressure, thermodynamic properties, hard material

Procedia PDF Downloads 441

Authors: Sanjib Kr Pal, S. Bhattacharyya

Abstract:

Mixed convection of Cu-water nanofluid in an enclosure with thick wavy bottom wall has been investigated numerically. A co-ordinate transformation method is used to transform the computational domain into an orthogonal co-ordinate system. The governing equations in the computational domain are solved through a pressure correction based iterative algorithm. The fluid flow and heat transfer characteristics are analyzed for a wide range of Richardson number (0.1 ≤ Ri ≤ 5), nanoparticle volume concentration (0.0 ≤ ϕ ≤ 0.2), amplitude (0.0 ≤ α ≤ 0.1) of the wavy thick- bottom wall and the wave number (ω) at a fixed Reynolds number. Obtained results showed that heat transfer rate increases remarkably by adding the nanoparticles. Heat transfer rate is dependent on the wavy wall amplitude and wave number and decreases with increasing Richardson number for fixed amplitude and wave number. The Bejan number and the entropy generation are determined to analyze the thermodynamic optimization of the mixed convection.

Keywords: conjugate heat transfer, mixed convection, nano fluid, wall waviness

Procedia PDF Downloads 254

Authors: Ebrahim Safarian, Kadir Bilen, Akif Ceviz

Abstract:

The turbocharger and turbocharging have been the inherent component of diesel engines, so that critical parameters of such engines, as BSFC(Brake Specific Fuel Consumption) or thermal efficiency, fuel consumption, BMEP(Brake Mean Effective Pressure), the power density output and emission level have been improved extensively. In general, the turbocharger can be considered as the most complex component of diesel engines, because it has closely interrelated turbomachinery concepts of the turbines and the compressors to thermodynamic fundamentals of internal combustion engines and stress analysis of all components. In this paper, a waste gate for a conventional single stage radial turbine is investigated by consideration of turbochargers operation constrains and engine operation conditions, without any detail designs in the turbine and the compressor. Amount of opening waste gate which extended between the ranges of full opened and closed valve, is demonstrated by limiting compressor boost pressure ratio. Obtaining of an optimum point by regard above mentioned items is surveyed by three linked meanline modeling programs together which consist of Turbomatch®, Compal®, Rital®madules in concepts NREC® respectively.

Keywords: turbocharger, wastegate, diesel engine, concept NREC programs

Procedia PDF Downloads 243

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: N. Belhadj, M. Hadj Youcef, T. Benabdallah, Belbachir Ibtissem, N. Boceiri

Abstract:

This work deals with the synthesis, the structural elucidation and the exploration the extracting properties of a series of ortho-hydroxy Schiff base in sulfate medium. After the synthesis and characterization of their structures, the study of their behavior in solution was carried out by pH-metric titration in different media homogeneous and heterogeneous solution. This allowed to explore and to quantify in each of these media, some of their properties in solution such as, their acid-base behavior (determination and comparison of pKa), their distribution powers (determination and comparison of logKd), and their thermodynamic constants (determining ∆H°, ΔS° and ∆G°moy) by optimizing both the temperature and ionic strength. Study of the extraction of nickel (II) and cobalt(II) separately was undertaken in the aqueous-organic system, chloroform-water. Different extraction parameters have been thus optimized such, the pH, the concentration of extractant and the ionic strength, and the extraction constants established in each case. The extracted metal complexes have been isolated and their spatial configurations elucidated. The selective extraction of the couple cobalt (II)/nickel (II) was finally performed by our series of Schiff base in the chloroforme/water.

Keywords: selective extraction, Schiff base, distribution, cobalt(II), nickel(II)

Procedia PDF Downloads 459

Authors: Pei Li, Chunyi Zhi

Abstract:

Conversion-type lithium-ion batteries show great potential as high-energy-density, low-cost and sustainable alternatives to current transition-metal-based intercalation cells. Li-Cl₂/Li⁻I₂ conversion batteries, based on anionic redox reactions of Cl⁻/Cl⁰ or I⁻/I⁰, are highly attractive due to their superior voltage and capacity. However, a redox-active and reversible chlorine cathode has not been developed in organic electrolytes. And thermodynamic instability and shuttling issues of iodine cathodes have plagued the active iodine loading, capacity retention and cyclability. By reversible chemical bonds, we develop reversible chlorine redox reactions in organic electrolytes with interhalogen bonds between I and Cl for Li-I₂ batteries and develop a highly thermally stable I/I₃--bonded organic salts with iodine content up to 80% as cathode materials for the rechargeable Li-I₂ batteries. The demonstration of reversible chemical bonds enabled rechargeable Li-halogen batteries opens a new avenue to develop halogen compound cathodes.

Keywords: conversion-type, chlorine, halogen cathode, high energy density, iodine, interhalogen bond, lithium-ion batteries

Procedia PDF Downloads 84

Authors: Oluwasanmi Teniola, Abraham Adeleke, Ademola Ibitoye, Moshood Shitu

Abstract:

To establish an economical and efficient process for the recovery of gold metal from refractory gold ore obtained from Esperando axis of Osun state Nigeria, the adsorption of gold (III) from aqua reqia leached solution of the ore using bagasse nanoparticles has been studied under various experimental variables using batch technique. The extraction percentage of gold (III) on the prepared bagasse nanoparticles was determined from its distribution coefficients as a function of solution pH, contact time, adsorbent, adsorbate concentrations, and temperature. The rate of adsorption of gold (III) on the prepared bagasse nanoparticles is dependent on pH, metal concentration, amount of adsorbate, stirring rate, and temperature. The adsorption data obtained fit into the Langmuir and Freundlich equations. Three different temperatures were used to determine the thermodynamic parameters of the adsorption of gold (III) on bagasse nanoparticles. The heat of adsorption was measured to be a positive value ΔHo = +51.23kJ/mol, which serves as an indication that the adsorption of gold (III) on bagasse nanoparticles is endothermic. Also, the negative value of ΔGo = -0.6205 kJ/mol at 318K shows the spontaneity of the process. As the temperature was increased, the value of ΔGo becomes more negative, indicating that an increase in temperature favors the adsorption process. With the application of optimal adsorption variables, the adsorption capacity of gold was 0.78 mg/g of the adsorbent, out of which 0.70 mg of gold was desorbed with 0.1 % thiourea solution.

Keywords: adsorption, bagasse, extraction, nanoparticles, recovery

Procedia PDF Downloads 154

Authors: Kingsley Izuagbe Ikeke, Abayomi O. Adetuyi

Abstract:

The study investigated the removal efficiency of crystal violet from aqueous solution using chitosan-charcoal composite as adsorbent. Deproteination was carried out by placing 200g of powdered snail shell in 4% w/v NaOH for 2hours. The sample was then placed in 1% HCl for 24 hours to remove CaCO3. Deacetylation was done by boiling in 50% NaOH for 2hours. 10% Oxalic acid was used to dissolve the chitosan before mixing with charcoal at 55°C to form the composite. The composite was characterized by Fourier Transform Infra-Red and Scanning Electron Microscopy measurements. The efficiency of adsorption was evaluated by varying pH of the solution, contact time, initial concentration and adsorbent dose. Maximum removal of crystal violet by composite and activated charcoal was attained at pH10 while maximum removal of crystal violet by chitosan was achieved at pH 8. The results showed that adsorption of both dyes followed the pseudo-second-order rate equation and fit the Langmuir and Freundlich isotherms. The data showed that composite was best suited for crystal violet removal and also did relatively well in the removal of alizarin red. Thermodynamic parameters such as enthalpy change (ΔHº), free energy change (ΔGº) and entropy change (ΔSº) indicate that adsorption process of Crystal Violet was endothermic, spontaneous and feasible respectively.

Keywords: crystal violet, chitosan−charcoal composite, extraction process, sorption

Procedia PDF Downloads 439

Authors: J. C. Riaño-Rojas, J. D. Alzate-Cardona, E. Restrepo-Parra

Abstract:

In this work, a study of generic magnetic nanoparticles varying the metric space is presented. As the metric space is changed, the nanoparticle form and the inner product are also varied, since the energetic scale is not conserved. This study is carried out using Monte Carlo simulations combined with the Wolff embedding and Metropolis algorithms. The Metropolis algorithm is used at high temperature regions to reach the equilibrium quickly. The Wolff embedding algorithm is used at low and critical temperature regions in order to reduce the critical slowing down phenomenon. The ions number is kept constant for the different forms and the critical temperatures using finite size scaling are found. We observed that critical temperatures don't exhibit significant changes when the metric space was varied. Additionally, the effective dimension according the metric space was determined. A study of static behavior for reaching the static critical exponents was developed. The objective of this work is to observe the behavior of the thermodynamic quantities as energy, magnetization, specific heat, susceptibility and Binder's cumulants at the critical region, in order to demonstrate if the magnetic nanoparticles describe their magnetic interactions in the Euclidean space or if there is any correspondence in other metric spaces.

Keywords: nanoparticles, metric, Monte Carlo, critical behaviour

Procedia PDF Downloads 514

Authors: Mir Hussain Nawaz, Lyudmila Nedyalkova, Haizhong Zhu, Wael M. Rabeh

Abstract:

In this study, we aim to biochemically and structurally characterize the interactions of human HK2 with the mitochondria in addition to the role of its N-terminal domain in catalysis and stability of the full-length enzyme. Here, we solved the crystal structure of human HK2 in complex with glucose and glucose-6-phosphate (PDB code: 2NZT), where it is a homodimer with catalytically active N- and C-terminal domains linked by a seven-turn α-helix. Different from the inactive N-terminal domains of isozymes 1 and 3, the N- domain of HK2 not only capable to catalyze a reaction but it is responsible for the thermodynamic stabilizes of the full-length enzyme. Deletion of first α-helix of the N-domain that binds to the mitochondria altered the stability and catalytic activity of the full-length HK2. In addition, we found the linker helix between the N- and C-terminal domains to play an important role in controlling the catalytic activity of the N-terminal domain. HK2 is a major step in the regulation of glucose metabolism in cancer making it an ideal target for the development of new anticancer therapeutics. Characterizing the structural and molecular mechanisms of human HK2 and its role in cancer metabolism will accelerate the design and development of new cancer therapeutics that are safe and cancer specific.

Keywords: cancer metabolism, enzymology, drug discovery, protein stability

Procedia PDF Downloads 263

Authors: K. A. Kemelov, Z. K. Maymekov, D. A. Sambaeva, W. Frenzel

Abstract:

Benzo(a)pyrene is widespread carcinogenic and mutagenic environmental pollutant, which is formed in combustion processes of carbonaceous materials at high temperature and still health safety problem related benz(a)pyrene continues to remain actual. At the moment the mechanisms of formation of benzo(a)pyrene are not studied in detail, there is not concrete certain full scheme of synthesis of benzo(a)pyrene. Studies in this area are mainly dedicated to development of measuring tools and chemical reactions analyzes, or to obtain specific evidence of a large group of polycyclic aromatic hydrocarbons (PAHs). Consequently in this study we try to create physical and chemical model of oxidation and thermo destruction processes of benzo(a)pyrene, using critical thermodynamical parameters in order to estimate theoretical derivatives of benzo(a)pyrene and which conditions benzo(a)pyrene degraded into more harmful substances. According to this physical and chemical modeling of thermal destruction process of benzo(a)pyrene in wide ranges of change of temperature value were calculated. C20H12 - H2O-O2 system was taken for modeling of thermal destruction process of benzo(a)pyrene in order to establish distribution range of equilibrium structures and concentrations of molecules in a gas phase. Also technological ways of reduction of concentration of benzo(a)pyrene in a gas phase were supposed.

Keywords: benzo(a)pyrene, emission, PAH, thermodynamic parameters

Procedia PDF Downloads 298

Authors: Pyar Singh Jassal, Priti Rani, Rajni Johar

Abstract:

The adsorption of Pb(II) ions from wastewater using ethylene glycol diglycidyl ether cross-linked magnetic chitosan beads (EGDE-MCB) was carried out by considering a number of parameters. The removal efficiency of the metal ion by magnetic chitosan beads (MCB) and its cross-linked derivatives depended on viz contact time, dose of the adsorbent, pH, temperature, etc. The concentration of Cd( II) at different time intervals was estimated by differential pulse anodic stripping voltammetry (DPSAV) using 797 voltametric analyzer computrace. The adsorption data could be well interpreted by Langmuir and Freundlich adsorption model. The equilibrium parameter, RL values, support that the adsorption (0Keywords: magnetic chitosan beads, ethylene glycol diglycidyl ether, equilibrium parameters, desorption

Procedia PDF Downloads 87

Authors: Alim Asamatdinov

Abstract:

Superabsorbent polymer hydrogels can swell to absorb huge volumes of water or aqueous solutions. This property has led to many practical applications of these new materials, particularly in agriculture for improving the water retention of soils and the water supply of plants. This article reviews the methods of polymeric hydrogels, measurements and treatments of their properties, as well as their effects on soil and on plant growth. The thermodynamic approach used to describe the swelling behaviour of polymer networks proves to be quite helpful in modelling the hydrogel efficiency of water-absorbing additives. The paper presents the results of a study of the physical and chemical properties of hydrogels based on of the production of "Nitron" (Polyacrylonitrile) wastes fibre and salts of the 3-rd transition metals and formalin. The developed hydrogels HG-Al, HG-Cr and HG-formalin have been tested for water holding the capacity of sand. Such a conclusion was also confirmed by data from the method of determining the wilting point by vegetative thumbnails. In the entering process using a dose of 0.1% of the swelling polymeric hydrogel in sand with a culture of barley the difference between the wilting point in comparison with the control was negligible. This indicates that the moisture which was contained in the hydrogel is involved in moisture availability for plant growth, to the same extent as that in the capillaries.

Keywords: hydrogel, chemical, polymer, sandy, colloid

Procedia PDF Downloads 143

Authors: Hamza Javar Magnier, Leslie V. Woodcock

Abstract:

It has been reported that at temperatures above the critical there is no “continuity of liquid and gas”, as originally hypothesized by van der Waals. Rather, both gas and liquid phases, with characteristic properties as such, extend to supercritical temperatures. Each phase is bounded by the locus of a percolation transition, i.e. a higher-order thermodynamic phase change associated with percolation of gas clusters in a large void, or liquid interstitial vacancies in a large cluster. Between these two-phase bounds, it is reported there exists a mesophase that resembles an otherwise homogeneous dispersion of gas micro-bubbles in liquid (foam) and a dispersion of liquid micro-droplets in gas (mist). Such a colloidal-like state of a pure one-component fluid represents a hitherto unchartered equilibrium state of matter besides pure solid, liquid or gas. Here we provide compelling evidence, from molecular dynamics (MD) simulations, for the existence of this supercritical mesophase and its colloidal nature. We report preliminary results of computer simulations for a model fluid using a simplistic representation of atoms or molecules, i.e. a hard-core repulsion with an attraction so short that the atoms are referred to as “adhesive spheres”. Molecular clusters, and hence percolation transitions, are unambiguously defined. Graphics of color-coded clusters show colloidal characteristics of the supercritical mesophase.

Keywords: critical phenomena, mesophase, supercritical, square-well, critical parameters

Procedia PDF Downloads 426

Authors: Samir Hmaimou, Marouane Ait Lahcen, Mohamed Adardour, Mohamed Maatallah, Abdesselam Baouid

Abstract:

Due to (3 + 2) cycloaddition and condensation reaction, a wide range of synthetic routes can be used to obtain biologically active heterocyclic compounds. Condensation and (3+2) cycloaddition reactions in heterocyclic syntheses are versatile due to the wide variety of possible combinations of several atoms of the reactants. In this article, we first outline the synthesis of benzodiazepine 4 with two dipolarophilic centers (C=C and C=N) by condensation reaction. Then, we use it for cycloaddition reactions (3+2) with nitrile oxides to prepare oxadiazole-benzodiazepines and pyrazole-benzodiazepine compounds. ¹H and ¹³C NMR are used to establish all the structures of the synthesized products. These condensation and cycloaddition reactions were then analyzed using density functional theory (DFT) calculations at the B3LYP/6-311G(d,p) theoretical level. In this study, the mechanism of the one-step cycloaddition reaction was investigated. Molecular electrostatic potential (MEP) was used to identify the electrophilic and nucleophilic attack sites of the molecules studied. Additionally, Fukui investigations (electrophilic f- and nucleophilic f+) in the various reaction centers of the reactants demonstrate that, whether in the condensation reaction or cycloaddition, the reaction proceeds through the atomic centers with the most important Fukui functions, which is in full agreement with experimental observations. In the condensation reaction, thermodynamic control of regio, chemo, and stereoselectivity is observed, while those of cycloaddition are subject to kinetic control.

Keywords: cycloaddition reaction, regioselectivity, mechanism reaction, NMR analysis

Procedia PDF Downloads 16

Authors: Thangaraj Arasakumar, Athar Ata, Palathurai Subramaniam Mohan

Abstract:

A series of novel 4-quinolone-3-carboxylic acid grafted spiropyrrolidines as new type of antibacterial agents were synthesized via multicomponent 1,3-dipolar cycloaddition reaction of an azomethine ylides with a newly prepared (E)-4-oxo-6-(3-phenyl-acryloyl)-1,4-dihydro-quinoline-3-carboxylic acids in high regioselectivity with good yields. The structure of cycloadduct characterized by FT IR, mass, 1H, 13C, 2D NMR techniques and elemental analysis. Structure and spectrometry of compound 8a has been investigated theoretically by using HF and DFT approach at B3LYP, M05-2x/6-31G* levels of theories. The optimized geometries and calculated vibrational frequencies are evaluated via comparison with experimental values. A good agreement is found between the measured and calculated values. The DFT studies support the molecular mechanism of this cycloaddition reaction and determine the molecular electrostatic potential and thermodynamic properties. Furthermore, the antibacterial activities of synthesized compounds were evaluated against Gram-positive bacteria (Staphylococcus aureus, Bacillus subtilis) and Gram-negative bacteria strains (Escherichia coli, Klebsiella pneumoniae). Among 21 compounds screened, 8f and 8p were found to be more active against tested bacteria.

Keywords: antibacterial activity, azomethine ylide, DFT calculation, spirooxindole

Procedia PDF Downloads 215

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 154

Authors: T. O. Babarinde

Abstract:

Interest in natural refrigerants, such as hydrocarbons has been renewed in recent years because of the environmental problems associated with synthetic chlorofluorocarbon (CFC) and hydro-chlorofluorocarbon (HCFC) refrigerants. Due to the depletion of ozone-layer and global warming effects, synthetic refrigerants are being gradually phased out in accordance with the international protocols that aim to protect the environment. In this work, a refrigerator designed to work with R134a was used for this experiment, Liquefied Petroleum Gas (LPG) which consists of commercial propane and butane in a single evaporator domestic refrigerator with a total volume of 62 litres. In this experiment, type K thermocouples with their probes were used to measure the temperatures of four major components (evaporator, compressor, condenser and expansion device) of the refrigeration system. Also the system was instrumented with two pressure gauges at the inlet and outlet of the compressor for measuring the suction and discharged pressures. Four sets of experiments were carried out using different charges and the charges were measured with a digital charging scale. Thermodynamic properties of the LPG refrigerant were determined. The results obtained showed that the design temperature and pull-down time set by International Standard Organisation (ISO) for refrigerator was achieved using LPG charge of 60g. The system COP increases with 14.6% and the power consumption reduced with 9.8% when compared with R134a. Therefore, LPG can replace R134a in domestic refrigerator.

Keywords: domestic refrigerator, experimental, R290/R600, R134a

Procedia PDF Downloads 430

Authors: T. Mdzinarashvili, M. Khvedelidze, E. Shekiladze, S. Chinchaladze, M. Mdzinarashvili

Abstract:

The study of the possible interaction between calcium ions and lipids is of great importance for the studies of complexes of calcium drug-carrying nanoparticles. We prepared calcium-containing complex liposomes from Dipalmitoylphosphatidylcholine (DPPC) lipids and studied their thermodynamic properties. In calorimetric studies, we determined that the phase transition temperature of these complexes is close to 420 C. It was shown that both hydrophobic and hydrophilic connections take part in the formation of calcium nanoparticles. We were interested in hydrophilic bonds represented by hydrogen bonds. We have shown that these hydrogen bonds are formed between the phospholipid heads, and the main contributor is the oxygen atoms in the phosphoric acid residues. In addition, based on the amount of heat absorbed during the breaking of hydrogen bonds formed between calcium-containing nanoparticle complexes, it can be concluded that the hydrogen atoms in the head of DPPC lipids form hydrogen bonds between P=O and P-O groups of phosphate. The energy of heat absorption measured by the calorimeter is of the order obtained by breaking the hydrogen bonds we have specified. Thus, we conclude that our approach to the model of liposome formation from lipids is correct. As for calcium atoms - due to the fact that it is present in the form of positive ions in the liposome, they will connect only with negatively charged phosphorus ions.

Keywords: DPPC, liposomes, calcium, complex nanoparticles

Procedia PDF Downloads 117

Authors: Elias Akoury

Abstract:

Nuclear Magnetic Resonance (NMR) spectroscopy is an indispensable technique used in structure determination of small and macromolecules to study their physical properties, elucidation of characteristic interactions, dynamics and thermodynamic processes. Quantum mechanics defines the theoretical description of NMR spectroscopy and treatment of the dynamics of nuclear spin systems. The phenomenon of residual dipolar coupling (RDCs) has become a routine tool for accurate structure determination by providing global orientation information of magnetic dipole-dipole interaction vectors within a common reference frame. This offers accessibility of distance-independent angular information and insights to local relaxation. The measurement of RDCs requires an anisotropic orientation medium for the molecules to partially align along the magnetic field. This can be achieved by introduction of liquid crystals or attaching a paramagnetic center. Although anisotropic paramagnetic tags continue to mark achievements in the biomolecular NMR of large proteins, its application in small organic molecules remains unspread. Here, we propose a strategy for the synthesis of a lanthanide tag and the measurement of RDCs in organic molecules using paramagnetic lanthanide complexes.

Keywords: lanthanide tags, NMR spectroscopy, residual dipolar coupling, quantum mechanics of spin dynamics

Procedia PDF Downloads 188

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 366

Authors: Sonam Kumari

Abstract:

Mycobacterium tuberculosis (Mtb), the causative agent of tuberculosis, possesses a remarkable feature of entering into and emerging from a persistent state. The mechanism by which Mtb switches from the dormant state to the replicative form is still poorly characterized. Proteome studies have given us an insight into the role of certain proteins in giving stupendous virulence to Mtb, but numerous dotsremain unconnected and unaccounted. The WhiB family of proteins is one such protein that is associated with developmental processes in actinomycetes.Mtb has seven such proteins (WhiB1 to WhiB7).WhiB proteins are transcriptional regulators; their conserved C-terminal HTH motif is involved in DNA binding. They regulate various essential genes of Mtbby binding to their promoter DNA. Biophysical Analysis of the effect of DNA binding on WhiB proteins has not yet been appropriately characterized. Interaction with DNA induces conformational changes in the WhiB proteins, confirmed by steady-state fluorescence and circular dichroism spectroscopy. ITC has deduced thermodynamic parameters and the binding affinity of the interaction. Since these transcription factors are highly unstable in vitro, their stability and solubility were enhanced by the co-expression of molecular chaperones. The present study findings help determine the conditions under which the WhiB proteins interact with their interacting partner and the factors that influence their binding affinity. This is crucial in understanding their role in regulating gene expression in Mtbandin targeting WhiB proteins as a drug target to cure TB.

Keywords: tuberculosis, WhiB proteins, mycobacterium tuberculosis, nucleic acid binding

Procedia PDF Downloads 104