Search results for: thermodynamic simulation

Authors: Milton Manyangadze, Joseph Govha, T. Bala Narsaiah, Ch. Shilpa Chakra

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The availability and access to fresh water is today a serious global challenge. This has been a direct result of factors such as the current rapid industrialization and industrial growth, persistent droughts in some parts of the world, especially in the sub-Saharan Africa as well as population growth. Growth of the chemical processing industry has also seen an increase in the levels of pollutants in our water bodies which include heavy metals among others. Heavy metals are known to be dangerous to both human and aquatic life. As such, they have been linked to several diseases. This is mainly because they are highly toxic. They are also known to be bio accumulative and non-biodegradable. Lead for example, has been linked to a number of health problems which include damage of vital internal body systems like the nervous and reproductive system as well as the kidneys. From this background therefore, the removal of the toxic heavy metal, Pb2+ from waste water was investigated using nano silica hollow spheres (NSHS) as the adsorbent. Synthesis of NSHS was done using a three-stage process in which CaCO3 nanoparticles were initially prepared as a template. This was followed by treatment of the formed oxide particles with NaSiO3 to give a nanocomposite. Finally, the template was destroyed using 2.0M HCl to give NSHS. Characterization of the nanoparticles was done using analytical techniques like XRD, SEM, and TGA. For the adsorption process, both thermodynamic and equilibrium studies were carried out. Thermodynamic studies were carried out and the Gibbs free energy, Enthalpy and Entropy of the adsorption process were determined. The results revealed that the adsorption process was both endothermic and spontaneous. Equilibrium studies were also carried out in which the Langmuir and Freundlich isotherms were tested. The results showed that the Langmuir model best described the adsorption equilibrium.

Keywords: characterization, endothermic, equilibrium studies, Freundlich, Langmuir, nanoparticles, thermodynamic studies

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Authors: Nabila Mohamed, Santiago Aparicio, Bahman Tohidi, Mert Atilhan

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Qatar's one of the biggest problem in processing its natural resource, which is natural gas, is the often occurring blockage in the pipelines caused due to uncontrolled gas hydrate formation in the pipelines. Several millions of dollars are being spent at the process site to dehydrate the blockage safely by using chemical inhibitors. We aim to establish national database, which addresses the physical conditions that promotes Qatari natural gas to form gas hydrates in the pipelines. Moreover, we aim to design and test novel hydrate inhibitors that are suitable for Qatari natural gas and its processing facilities. From these perspectives we are aiming to provide more effective and sustainable reservoir utilization and processing of Qatari natural gas. In this work, we present the initial findings of a QNRF funded project, which deals with the natural gas hydrate formation characteristics of Qatari type gas in both experimental (PVTx) and computational (molecular simulations) methods. We present the data from the two fully automated apparatus: a gas hydrate autoclave and a rocking cell. Hydrate equilibrium curves including growth/dissociation conditions for multi-component systems for several gas mixtures that represent Qatari type natural gas with and without the presence of well known kinetic and thermodynamic hydrate inhibitors. Ionic liquids were designed and used for testing their inhibition performance and their DFT and molecular modeling simulation results were also obtained and compared with the experimental results. Results showed significant performance of ionic liquids with up to 0.5 % in volume with up to 2 to 4 0C inhibition at high pressures.

Keywords: gas hydrates, natural gas, ionic liquids, inhibition, thermodynamic inhibitors, kinetic inhibitors

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Authors: C. Patrascioiu

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The paper describes the modeling and simulation of the heat pumps domain processes. The main objective of the study is the use of the heat pump in propene–propane distillation processes. The modeling and simulation instrument is the Unisim^® Design simulator. The paper is structured in three parts: An overview of the compressing gases, the modeling and simulation of the freezing systems, and the modeling and simulation of the heat pumps. For each of these systems, there are presented the Unisim^® Design simulation diagrams, the input–output system structure and the numerical results. Future studies will consider modeling and simulation of the propene–propane distillation process with heat pump.

Keywords: distillation, heat pump, simulation, unisim design

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Authors: Han Wang, Zhuoxian Dai, Zhe Zhu, Hui Zhang, Zhenyu Zeng

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In traditional microscopic traffic simulation, various approaches have been suggested to implement the single-agent behaviors about lane changing and intelligent driver model. However, when it comes to very large metropolitan areas, microscopic traffic simulation requires more resources and become time-consuming, then macroscopic traffic simulation aggregate trends of interests rather than individual vehicle traces. In this paper, we describe the architecture and implementation of the actor system of microscopic traffic simulation, which exploits the distributed architecture of modern-day cloud computing. The results demonstrate that our architecture achieves high-performance and outperforms all the other traditional microscopic software in all tasks. To the best of our knowledge, this the first system that enables single-agent behavior in macroscopic traffic simulation. We thus believe it contributes to a new type of system for traffic simulation, which could provide individual vehicle behaviors in microscopic traffic simulation.

Keywords: actor system, cloud computing, distributed system, traffic simulation

Procedia PDF Downloads 175

Authors: Fatimah Al-Hayazi, Ehteram. A. Noor, Aisha H. Moubaraki

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The inhibitive effect of Securigera securidaca seed extract (SSE) on mild steel corrosion in 1 M HCl solution has been studied by weight loss and electrochemical techniques at four different temperatures. All techniques studied provided data that the studied extract does well at all temperatures, and its inhibitory action increases with increasing its concentration. SEM images indicate thin-film formation on mild steel when corroded in solutions containing 1 g L-1 of inhibitor either at low or high temperatures. The polarization studies showed that SSE acts as an anodic inhibitor. Both polarization and impedance techniques show an acceleration behaviour for SSE at concentrations ≤ 0.1 g L-1 at all temperatures. At concentrations ≥ 0.1 g L-1, the efficiency of SSE is dramatically increased with increasing concentration, and its value does not change appreciably with increasing temperature. It was found that all adsorption data obeyed Temkin adsorption isotherm. Kinetic activation and thermodynamic adsorption parameters are evaluated and discussed. The results revealed an endothermic corrosion process with an associative activation mechanism, while a comprehensive adsorption mechanism for SSE on mild steel surfaces is suggested, in which both physical and chemical adsorption are involved in the adsorption process. A good correlation between inhibitor constituents and their inhibitory action was obtained.

Keywords: corrosion, inhibition of steel, hydrochloric acid, thermodynamic study

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Authors: Indra Bahadur Bhandari, Narayan Panthi, Ishwar Koirala, Devendra Adhikari

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We have used a theoretical model based on the assumption of compound formation in binary alloys to study the thermodynamic, microscopic, and surface properties of Bi-Pb and In-Pb liquid alloys. A review of the phase diagrams for these alloys shows that one of the stable complexes for Bi-Pb liquid alloy is BiPb3; also, that InPb is a stable phase in liquid In-Pb alloys. Using the same interaction parameters that are fitted for the free energy of mixing, we have been able to compute the bulk and thermodynamic properties of the alloys. From our observations, we are able to show that the Bi-Pb liquid alloy exhibits compound formation over the whole concentration range and the In-Pb alloys undergo phase separation. With regards to surface properties, Pb segregates more to the surface in In-Pb alloys than in Bi-Pb alloys. The viscosity isotherms have a positive deviation from ideality for both Bi-Pb and In-Pb alloys.

Keywords: asymmetry, Bi-Pb, deviation, In-Pb, interaction parameters

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Authors: Syed M. Jawwad Riaz

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There has been a lot of interest in exploring the thermodynamic properties at the horizon of a black hole geometry. Earlier, it has been shown, for different spacetimes, that the Einstein field equations at the horizon can be expressed as a first law of black hole thermodynamics. In this paper, considering r = constant slices, for the Kerr-Newman black hole, shown that the Einstein field equations for the induced 3-metric of the hypersurface is expressed in thermodynamic quantities under the virtual displacements of the hypersurfaces. As expected, it is found that the field equations of the induced metric corresponding to the horizon can only be written as a first law of black hole thermodynamics. It is to be mentioned here that the procedure adopted is much easier, to obtain such results, as here one has to essentially deal with (n - 1)-dimensional induced metric for an n-dimensional spacetime.

Keywords: black hole space-times, Einstein's field equation, foliation, hyper-surfaces

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Authors: Iqbal Felani

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A Coal-Fired Power Plant has some integrated facilities to handle coal from three separated coal yards to eight units power plant’s bunker. But nowadays the facilities are not reliable enough for supporting the system. Management planned to invest some facilities to increase the reliability. They also had a plan to make single spesification of coal used all of the units, called Single Quality Coal (SQC). This simulation would compare before and after improvement with two scenarios i.e First In First Out (FIFO) and Last In First Out (LIFO). Some parameters like stay time, reorder point and safety stock is determined by the simulation. Discrete event simulation based software, Flexsim 5.0, is used to help the simulation. Based on the simulation, Single Quality Coal with FIFO scenario has the shortest staytime with 8.38 days.

Keywords: Coal Yard Management, Discrete event simulation First In First Out, Last In First Out.

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Authors: J. Fernandez de Canete

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Object-oriented modeling is spreading in the current simulation of physiological systems through the use of the individual components of the model and its interconnections to define the underlying dynamic equations. In this paper, we describe the use of both the SIMSCAPE and MODELICA simulation environments in the object-oriented modeling of the closed-loop cardiovascular system. The performance of the controlled system was analyzed by simulation in light of the existing hypothesis and validation tests previously performed with physiological data. The described approach represents a valuable tool in the teaching of physiology for graduate medical students.

Keywords: object-oriented modeling, SIMSCAPE simulation language, MODELICA simulation language, cardiovascular system

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Authors: Mahmoud Karimi, Golmohammad Khoobbakht

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This study focuses on the exergy flow analysis in the transesterification of waste cooking oil with methanol to decrease the consumption of materials and energy and promote the use of renewable resources. The exergy analysis performed is based on the thermodynamic performance parameters namely exergy destruction and exergy efficiency to investigate the effects of variable parameters on renewability of transesterification. The experiment variables were methanol to WCO ratio, catalyst concentration and reaction temperature in the transesterification reaction. The optimum condition with yield of 90.2% and exergy efficiency of 95.2% was obtained at methanol to oil molar ratio of 8:1, 1 wt.% of KOH, at 55 °C. In this condition, the total waste exergy was found to be 45.4 MJ for 1 kg biodiesel production. However high yield in the optimal condition resulted high exergy efficiency in the transesterification of WCO with methanol.

Keywords: biodiesel, exergy, thermodynamic analysis, transesterification, waste cooking oil

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Authors: V. E. Messerle, A. B. Ustimenko, O. A. Lavrichshev

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A large amount of manure and its irrational use negatively affect the environment. As compared with biomass fermentation, plasma processing of manure enhances makes it possible to intensify the process of obtaining fuel gas, which consists mainly of synthesis gas (CO + H₂), and increase plant productivity by 150–200 times. This is achieved due to the high temperature in the plasma reactor and a multiple reduction in waste processing time. This paper examines the plasma processing of biomass using the example of dried mixed animal manure (dung with a moisture content of 30%). Characteristic composition of dung, wt.%: Н₂О – 30, С – 29.07, Н – 4.06, О – 32.08, S – 0.26, N – 1.22, P₂O₅ – 0.61, K₂O – 1.47, СаО – 0.86, MgO – 0.37. The thermodynamic code TERRA was used to numerically analyze dung plasma gasification and pyrolysis. Plasma gasification and pyrolysis of dung were analyzed in the temperature range 300–3,000 K and pressure 0.1 MPa for the following thermodynamic systems: 100% dung + 25% air (plasma gasification) and 100% dung + 25% nitrogen (plasma pyrolysis). Calculations were conducted to determine the composition of the gas phase, the degree of carbon gasification, and the specific energy consumption of the processes. At an optimum temperature of 1,500 K, which provides both complete gasification of dung carbon and the maximum yield of combustible components (99.4 vol.% during dung gasification and 99.5 vol.% during pyrolysis), and decomposition of toxic compounds of furan, dioxin, and benz(a)pyrene, the following composition of combustible gas was obtained, vol.%: СО – 29.6, Н₂ – 35.6, СО₂ – 5.7, N₂ – 10.6, H₂O – 17.9 (gasification) and СО – 30.2, Н₂ – 38.3, СО₂ – 4.1, N₂ – 13.3, H₂O – 13.6 (pyrolysis). The specific energy consumption of gasification and pyrolysis of dung at 1,500 K is 1.28 and 1.33 kWh/kg, respectively. An installation with a DC plasma torch with a rated power of 100 kW and a plasma reactor with a dung capacity of 50 kg/h was used for dung processing experiments. The dung was gasified in an air (or nitrogen during pyrolysis) plasma jet, which provided a mass-average temperature in the reactor volume of at least 1,600 K. The organic part of the dung was gasified, and the inorganic part of the waste was melted. For pyrolysis and gasification of dung, the specific energy consumption was 1.5 kWh/kg and 1.4 kWh/kg, respectively. The maximum temperature in the reactor reached 1,887 K. At the outlet of the reactor, a gas of the following composition was obtained, vol.%: СO – 25.9, H₂ – 32.9, СO₂ – 3.5, N₂ – 37.3 (pyrolysis in nitrogen plasma); СO – 32.6, H₂ – 24.1, СO₂ – 5.7, N₂ – 35.8 (air plasma gasification). The specific heat of combustion of the combustible gas formed during pyrolysis and plasma-air gasification of agricultural waste is 10,500 and 10,340 kJ/kg, respectively. Comparison of the integral indicators of dung plasma processing showed satisfactory agreement between the calculation and experiment.

Keywords: agricultural waste, experiment, plasma gasification, thermodynamic calculation

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Authors: D. S. Fardhyanti, Megawati, W. B. Sediawan

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Coal tar is a liquid by-product of the process of coal gasification and carbonation. This liquid oil mixture contains various kinds of useful compounds such as aromatic compounds and phenolic compounds. These compounds are widely used as raw material for insecticides, dyes, medicines, perfumes, coloring matters, and many others. This research investigates thermodynamic modelling of liquid-liquid equilibria (LLE) in the separation of phenol from the coal tar by solvent extraction. The equilibria are modeled by ternary components of Wohl, Van Laar, and Three-Suffix Margules models. The values of the parameters involved are obtained by curve-fitting to the experimental data. Based on the comparison between calculated and experimental data, it turns out that among the three models studied, the Three-Suffix Margules seems to be the best to predict the LLE of p-Cresol mixtures for those system.

Keywords: coal tar, phenol, Wohl, Van Laar, Three-Suffix Margules

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Authors: Mahmoud Huleihil

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In this study, the performance of a thermodynamic gas cycle of magnetohydrodynamic (MHD) power generation is considered and presented in terms of power efficiency curves. The dissipation mechanisms considered include: fluid friction modeled by means of the isentropic efficiency of the compressor, heat transfer leakage directly from the hot reservoir to the cold heat reservoir, and constant velocity of the MHD generator. The study demonstrates that power and efficiency vanish at the extremes of both slow and fast operating conditions. These points are demonstrated on power efficiency curves and the locus of efficiency at maximum power and the locus of maximum efficiency. Qualitatively, the considered loss mechanisms have a similar effect on the efficiency at maximum power operation and on maximum efficiency operation, thus these efficiencies are reduced, even for small values of the loss mechanisms.

Keywords: magnetohydrodynamic generator, electrical efficiency, maximum power, maximum efficiency, heat engine

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Authors: Sang Yeong Choi, Woo Sung Park

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This paper presents the architecture design of the robot operability assessment simulation testbed (called "ROAST") for the resolution of robot operability problems occurred during interactions between human operators and robots. The basic idea of the ROAST architecture design is to enable the easy composition of legacy or new simulation models according to its purpose. ROAST architecture is based on IEEE1516 High Level Architecture (HLA) of defense modeling and simulation. The ROAST architecture is expected to provide the foundation framework for the easy construction of a simulation testbed to order to assess the robot operability during the robotic system design. Some of ROAST implementations and its usefulness are demonstrated through a simple illustrative example.

Keywords: robotic system, modeling and simulation, simulation architecture, operability assessment

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Authors: Mohsin Raza, Arne Bilberg, Thomas Ditlev Brunø, Ann-Louise Andersen, Filip SKärin

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Shifting from a dedicated or flexible manufacturing system to a reconfigurable manufacturing system (RMS) requires a significant amount of time, money, and effort. Therefore, it is vital to verify beforehand that the potential reconfigurable solution will be able to achieve the organizational objectives. Discrete event simulation offers the opportunity of assessing several reconfigurable alternatives against the set objectives. This study signifies the importance of using discrete-event simulation as a tool to verify several reconfiguration options. Two different industrial cases have been presented in the study to elaborate on the role of discrete event simulation in the implementation methodology of RMSs. The study concluded that discrete event simulation is one of the important tools to consider in the RMS implementation methodology.

Keywords: reconfigurable manufacturing system, discrete event simulation, Tecnomatix plant simulation, RMS

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Authors: Amira Touil, Achouak Arfaoui, Ibtissem Mannaii

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The aim of this work is to monitor the process adsorption of nitrates by the biochar via studying the influence of various parameters on the adsorption of this pollutant by biochar in a synthetic aqueous solution. The results which obtained indicate that the 4g/L biochar dose is the most efficient in terms of nitrates removal in aqueous solution. The biochar exhibited a good affinity for nitrates after 1hour of contact. The yield of removal of nitrate by the biochar decreases with the increase of pH of the solution and increases with increasing temperature (60°C>40°C>20°C). The best removal yield is about 80% of the initial concentration introduced (25mg/L) obtained at pH=2, T=60°C, and dose of biochar=4g/L. The second order model fit the nitrate adsorption kinetics of biochar with a high coefficient of determination (R2≥0.997); and a new equation correlating the rate constant of the reaction with temperature and pH was been built. Freundlich isotherms performed well to fit the nitrate adsorption data by biochar (R2>0.96) compared to Langmuir isotherms. The thermodynamic parameters (ΔH°, ΔG°, ΔS°) have been calculated for predicting the nature of adsorption.

Keywords: pollution, biochar, nitrate, adsorption

Procedia PDF Downloads 81

Authors: Landry Tchambou Tchouongsi, Appolinaire Derbetini Vondou

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This study describes the local Hadley circulation (HC) during the December-February (DJF) and June-August (JJA) seasons, respectively, in Central Africa (CA) from the divergent component of the mean meridional wind and also from a new method called the variation of the ψ vector. Historical data from the ERA5 reanalysis for the period 1983 to 2013 were used. The results show that the maximum of the upward branch of the local Hadley circulation in the DJF and JJA seasons is located under the Congo Basin (CB). However, seasonal and horizontal variations in the mean temperature gradient and thermodynamic properties are largely associated with the distribution of convection and large-scale upward motion. Thus, temperatures beneath the CB show a slight variation between the DJF and JJA seasons. Moreover, energy transport of the moist static energy (MSE) adequately captures the mean flow component of the HC over the tropics. By the way, the divergence under the CB is enhanced by the presence of the low pressure of western Cameroon and the contribution of the warm and dry air currents coming from the Sahara.

Keywords: Circulation, reanalysis, thermodynamic, local Hadley.

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Authors: Seokyoon Moon, Yun-Ho Ahn, Heejoong Kim, Sujin Hong, Yunseok Lee, Youngjune Park

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Gas hydrate is a non-stoichiometric crystalline compound consisting of host water-framework and low molecular weight guest molecules. Small gaseous molecules such as CH₄, CO₂, and N₂ can be captured in the host water framework lattices of the gas hydrate with specific temperature and pressure conditions. The three well-known crystal structures of structure I (sI), structure II (sII), and structure H (sH) are determined by the size and shape of guest molecules. In this study, we measured the phase equilibria of binary (2,2-dimethyl-1-propanol + CO₂, CH₄, N₂) hydrates to explore their fundamental thermodynamic characteristics. We identified the structure of the binary gas hydrate by employing synchrotron high-resolution powder diffraction (HRPD), and the guest distributions in the lattice of gas hydrate were investigated via dispersive Raman and ¹³C solid-state nuclear magnetic resonance (NMR) spectroscopies. The end-to-end distance of 2,2-dimethyl-1-propanol was calculated to be 7.76 Å, which seems difficult to be enclathrated in large cages of sI or sII. However, due to the flexibility of the host water framework, binary hydrates of sI or sII types can be formed with the help of small gas molecule. Also, the synchrotron HRPD patterns revealed that the binary hydrate structure highly depends on the type of help gases; a cubic Fd3m sII hydrate was formed with CH₄ or N₂, and a cubic Pm3n sI hydrate was formed with CO₂. Interestingly, dispersive Raman and ¹³C NMR spectra showed that the unique tuning phenomenon occurred in binary (2,2-dimethyl-1-propanol + CO₂) hydrate. By optimizing the composition of NPA, we can achieve both thermodynamic stability and high CO₂ storage capacity for the practical application to CO₂ capture.

Keywords: clathrate, gas hydrate, neopentyl alcohol, CO₂, tuning phenomenon

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Authors: Karima Megdouli, Bourhan tachtouch

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Ejector refrigeration cycles offer an alternative to conventional systems for producing cold from low-temperature heat. In this article, a thermodynamic model is presented. This model has the advantage of simplifying the calculation algorithm and describes the complex double-throttling mechanism that occurs in the ejector. The model assumption and calculation algorithm are presented first. The impact of each efficiency is evaluated. Validation is performed on several data sets. The ejector model is then used to simulate a RES (refrigeration ejector system), to validate its robustness and suitability for use in predicting thermodynamic cycle performance. A Taguchi and ANOVA optimization is carried out on a RES. TOPSIS analysis was applied to decide the optimum refrigerants with cost, safety, environmental and enviro economic concerns along with thermophysical properties.

Keywords: ejector, velocity distribution, shock circle, Taguchi and ANOVA optimization, TOPSIS analysis

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Authors: Shigeyuki Haruyama, I Made Gatot Karohika, Akinori Sato, Didik Nurhadiyanto, Ken Kaminishi

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Contact width and contact stress are important design parameters for optimizing corrugated metal gasket performance based on elastic and plastic contact stress. In this study, we used a three-layer metal gasket with Al, Cu, Ni as the outer layer, respectively. A finite element method was employed to develop simulation solution. The gasket model was simulated by using two simulation stages which are forming and tightening simulation. The simulation result shows that aluminum with tangent modulus, Ehal = Eal/150 has the highest slope for contact width. The slope of contact width for plastic mode gasket was higher than the elastic mode gasket.

Keywords: contact width, contact stress, layer, metal gasket, corrugated, simulation

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Authors: Gulshan Sachdeva, Vaibhav Jain, S. S. Kachhwaha

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Cascade refrigeration systems employ series of single stage vapor compression units which are thermally coupled with evaporator/condenser cascades. Different refrigerants are used in each of the circuit depending on the optimum characteristics shown by the refrigerant for a particular application. In the present research study, a steady state thermodynamic model is developed which simulates the working of an actual cascade system. The model provides COP and all other system parameters like total compressor work, temperature, pressure, enthalpy and entropy at different state points. The working fluid in Low Temperature Circuit (LTC) is CO2 (R744) while ammonia (R717), propane (R290), propylene (R1270), R404A and R12 are the refrigerants in High Temperature Circuit (HTC). The performance curves of ammonia, propane, propylene, and R404A are compared with R12 to find its nearest substitute. Results show that ammonia is the best substitute of R12.

Keywords: cascade system, refrigerants, thermodynamic model, production engineering

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Authors: Hyung T. Kwak, Jun Gao, Yao An, Alfred Kleinhammes, Yue Wu

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Surface wettability is a crucial factor in oil recovery. In oil industry, the rock wettability involves the interplay between water, oil, and solid surface. Therefore, studying the interplay between adsorptions of water and hydrocarbon molecules on solid surface would be very informative for understanding rock wettability. Here we use the in-situ Nuclear Magnetic Resonance (NMR) gas isotherm technique to study competitive adsorptions of water and isopropanol, an intermediate step from hydrocarbons. This in-situ NMR technique obtains information on thermodynamic properties such as the isotherm, molecular dynamics via spin relaxation measurements, and adsorption kinetics such as how fast the system can reach thermal equilibrium after changes of vapor pressures. Using surfaces of silica glass beads, which can be modified from hydrophilic to hydrophobic, we obtained information on the influence of surface hydrophilicity on the state of surface water via obtained thermodynamic and dynamic properties.

Keywords: Wettability, NMR, Gas Isotherm, Hydrophilicity, adsorption

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Authors: Vitalii Yu. Kapitan, Aleksandr V. Perzhu, Konstantin V. Nefedev

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The necessity of studying magnetic multilayer structures is explained by the prospects of their practical application as a technological base for creating new storages medium. Magnetic multilayer films have many unique features that contribute to increasing the density of information recording and the speed of storage devices. Multilayer structures are structures of alternating magnetic and nonmagnetic layers. In frame of the classical Heisenberg model, lattice spin systems with direct short- and long-range exchange interactions were investigated by Monte Carlo methods. The thermodynamic characteristics of multilayer structures, such as the temperature behavior of magnetization, energy, and heat capacity, were investigated. The processes of magnetization reversal of multilayer structures in external magnetic fields were investigated. The developed software is based on the new, promising programming language Rust. Rust is a new experimental programming language developed by Mozilla. The language is positioned as an alternative to C and C++. For the Monte Carlo simulation, the Metropolis algorithm and its parallel implementation using MPI and the Wang-Landau algorithm were used. We are planning to study of magnetic multilayer films with asymmetric Dzyaloshinskii–Moriya (DM) interaction, interfacing effects and skyrmions textures. This work was supported by the state task of the Ministry of Education and Science of the Russia # 3.7383.2017/8.9

Keywords: The Monte Carlo methods, Heisenberg model, multilayer structures, magnetic skyrmion

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Authors: Jiří Barta

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The paper deals with simulation programs of spread of harmful substances. Air pollution has a direct impact on the quality of human life and environmental protection is currently a very hot topic. Therefore, the paper focuses on the simulation of release of harmful substances. The first part of article deals with perspectives and possibilities of implementation outputs of simulations programs into the system which is education and of practical training of the management staff during emergency events in the frame of critical infrastructure. The last part shows the practical testing and evaluation of simulation programs. Of the tested simulations software been selected Symos97. The tool offers advanced features for setting leakage. Gradually allows the user to model the terrain, location, and method of escape of harmful substances.

Keywords: Computer Simulation, Symos97, Spread, Simulation Software, Harmful Substances

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Authors: Mohamad Saab, Florent Real, Francois Virot, Laurent Cantrel, Valerie Vallet

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All spent nuclear fuel reprocessing plants use the PUREX process (Plutonium Uranium Refining by Extraction), which is a liquid-liquid extraction method. The organic extracting solvent is a mixture of tri-n-butyl phosphate (TBP) and hydrocarbon solvent such as hydrogenated tetra-propylene (TPH). By chemical complexation, uranium and plutonium (from spent fuel dissolved in nitric acid solution), are separated from fission products and minor actinides. During a normal extraction operation, uranium is extracted in the organic phase as the UO₂(NO₃)₂(TBP)₂ complex. The TBP solvent can form an explosive mixture called red oil when it comes in contact with nitric acid. The formation of this unstable organic phase originates from the reaction between TBP and its degradation products on the one hand, and nitric acid, its derivatives and heavy metal nitrate complexes on the other hand. The decomposition of the red oil can lead to violent explosive thermal runaway. These hazards are at the origin of several accidents such as the two in the United States in 1953 and 1975 (Savannah River) and, more recently, the one in Russia in 1993 (Tomsk). This raises the question of the exothermicity of reactions that involve TBP and all other degradation products, and calls for a better knowledge of the underlying chemical phenomena. A simulation tool (Alambic) is currently being developed at IRSN that integrates thermal and kinetic functions related to the deterioration of uranyl nitrates in organic and aqueous phases, but not of the n-butyl phosphate. To include them in the modeling scheme, there is an urgent need to obtain the thermodynamic and kinetic functions governing the deterioration processes in liquid phase. However, little is known about the thermodynamic properties, like standard enthalpies of formation, of the n-butyl phosphate molecules and of the UO₂(NO₃)₂(TBP)₂ UO₂(NO₃)₂(HDBP)(TBP) and UO₂(NO₃)₂(HDBP)₂ complexes. In this work, we propose to estimate the thermodynamic properties with Quantum Methods (QM). Thus, in the first part of our project, we focused on the mono, di, and tri-butyl complexes. Quantum chemical calculations have been performed to study several reactions leading to the formation of mono-(H₂MBP), di-(HDBP), and TBP in gas and liquid phases. In the gas phase, the optimal structures of all species were optimized using the B3LYP density functional. Triple-ζ def2-TZVP basis sets were used for all atoms. All geometries were optimized in the gas-phase, and the corresponding harmonic frequencies were used without scaling to compute the vibrational partition functions at 298.15 K and 0.1 Mpa. Accurate single point energies were calculated using the efficient localized LCCSD(T) method to the complete basis set limit. Whenever species in the liquid phase are considered, solvent effects are included with the COSMO-RS continuum model. The standard enthalpies of formation of TBP, HDBP, and H2MBP are finally predicted with an uncertainty of about 15 kJ mol⁻¹. In the second part of this project, we have investigated the fundamental properties of three organic species that mostly contribute to the thermal runaway: UO₂(NO₃)₂(TBP)₂, UO₂(NO₃)₂(HDBP)(TBP), and UO₂(NO₃)₂(HDBP)₂ using the same quantum chemical methods that were used for TBP and its derivatives in both the gas and the liquid phase. We will discuss the structures and thermodynamic properties of all these species.

Keywords: PUREX process, red oils, quantum chemical methods, hydrolysis

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Authors: J. Juan Peña, J. Morales, J. García-Ravelo, J. García-Martínez

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It is known that by introducing alternative forms of exponential and logarithmic functions, the Tsallis entropy Sᵩ is itself a generalization of Shannon entropy S. In this work, from a deformation through a scaling function applied to the differential operator, it is possible to generate a q-deformed calculus as well as a q-deformed arithmetic, which not only allows generalizing the exponential and logarithmic functions but also any other standard function. The updated q-deformed differential operator leads to an updated integral operator under which the functions are integrated together with a weight function. For each differentiable function, it is possible to identify its q-deformed partner, which is useful to generalize other algebraic relations proper of the original functions. As an application of this proposal, in this work, a generalization of exponential and logarithmic functions is studied in such a way that their relationship with the thermodynamic functions, particularly the entropy, allows us to have a q-deformed expression of these. As a result, from a particular scaling function applied to the differential operator, a q-deformed arithmetic is obtained, leading to the generalization of the Tsallis entropy.

Keywords: q-calculus, q-deformed arithmetic, entropy, exponential functions, thermodynamic functions

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Authors: Zhuoran Li, Guan Qin

Abstract:

A robust and efficient compositional equilibrium characterization model for hydrate-containing systems is required, especially for time-critical simulations such as subsea pipeline flow assurance analysis, compositional simulation in hydrate reservoirs etc. A multiphase flash calculation framework, which combines Gibbs energy minimization function and cubic plus association (CPA) EoS, is developed to describe the highly non-ideal phase behavior of hydrate-containing systems. A non-iterative eigenvalue problem-solving approach for the trust-region sub-problem is selected to guarantee efficiency. The developed flash model is based on the state-of-the-art objective function proposed by Michelsen to minimize the Gibbs energy of the multiphase system. It is conceivable that a hydrate-containing system always contains polar components (such as water and hydrate inhibitors), introducing hydrogen bonds to influence phase behavior. Thus, the cubic plus associating (CPA) EoS is utilized to compute the thermodynamic parameters. The solid solution theory proposed by van der Waals and Platteeuw is applied to represent hydrate phase parameters. The trust-region method combined with the trust-region sub-problem non-iterative eigenvalue problem-solving approach is utilized to ensure fast convergence. The developed multiphase flash model's accuracy performance is validated by three available models (one published and two commercial models). Hundreds of published hydrate-containing system equilibrium experimental data are collected to act as the standard group for the accuracy test. The accuracy comparing results show that our model has superior performances over two models and comparable calculation accuracy to CSMGem. Efficiency performance test also has been carried out. Because the trust-region method can determine the optimization step's direction and size simultaneously, fast solution progress can be obtained. The comparison results show that less iteration number is needed to optimize the objective function by utilizing trust-region methods than applying line search methods. The non-iterative eigenvalue problem approach also performs faster computation speed than the conventional iterative solving algorithm for the trust-region sub-problem, further improving the calculation efficiency. A new thermodynamic framework of the multiphase flash model for the hydrate-containing system has been constructed in this work. Sensitive analysis and numerical experiments have been carried out to prove the accuracy and efficiency of this model. Furthermore, based on the current thermodynamic model in the oil and gas industry, implementing this model is simple.

Keywords: equation of state, hydrates, multiphase equilibrium, trust-region method

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Authors: V. E. Messerle, A. L. Mosse, O. A. Lavrichshev, A. N. Nikonchuk, A. B. Ustimenko

Abstract:

One of the most serious environmental problems today is pollution by biomedical waste (BMW), which in most cases has undesirable properties such as toxicity, carcinogenicity, mutagenicity, fire. Sanitary and hygienic survey of typical solid BMW, made in Belarus, Kazakhstan, Russia and other countries shows that their risk to the environment is significantly higher than that of most chemical wastes. Utilization of toxic BMW requires use of the most universal methods to ensure disinfection and disposal of any of their components. Such technology is a plasma technology of BMW processing. To implement this technology a thermodynamic analysis of the plasma processing of BMW was fulfilled and plasma-box furnace was developed. The studies have been conducted on the example of the processing of bone. To perform thermodynamic calculations software package Terra was used. Calculations were carried out in the temperature range 300 - 3000 K and a pressure of 0.1 MPa. It is shown that the final products do not contain toxic substances. From the organic mass of BMW synthesis gas containing combustible components 77.4-84.6% was basically produced, and mineral part consists mainly of calcium oxide and contains no carbon. Degree of gasification of carbon reaches 100% by the temperature 1250 K. Specific power consumption for BMW processing increases with the temperature throughout its range and reaches 1 kWh/kg. To realize plasma processing of BMW experimental installation with DC plasma torch of 30 kW power was developed. The experiments allowed verifying the thermodynamic calculations. Wastes are packed in boxes weighing 5-7 kg. They are placed in the box furnace. Under the influence of air plasma flame average temperature in the box reaches 1800 OC, the organic part of the waste is gasified and inorganic part of the waste is melted. The resulting synthesis gas is continuously withdrawn from the unit through the cooling and cleaning system. Molten mineral part of the waste is removed from the furnace after it has been stopped. Experimental studies allowed determining operating modes of the plasma box furnace, the exhaust gases was analyzed, samples of condensed products were assembled and their chemical composition was determined. Gas at the outlet of the plasma box furnace has the following composition (vol.%): CO - 63.4, H2 - 6.2, N2 - 29.6, S - 0.8. The total concentration of synthesis gas (CO + H2) is 69.6%, which agrees well with the thermodynamic calculation. Experiments confirmed absence of the toxic substances in the final products.

Keywords: biomedical waste, box furnace, plasma torch, processing, synthesis gas

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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

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Authors: Feddal Imene, Boumediene Youssra, Mimanne Goussem

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The history of the environment and its chemistry is above all the history of its pollution. For a large part, it is the changes made in the air, water and soil by human beings. From there, we can define that pollution is an unfavorable modification of the natural environment that appears as a by-product of human action, through direct and indirect effects. The protection and preservation of the environment is one of the pillars of sustainable development, which is currently a major issue for the future of man and the planet. Currently, humanity is facing an alarming increase in the pollution of the natural environment by various organic or inorganic materials. The objective of our work is to study the adsorption of a textile dye which is known in the industrial environment, methyl green, on raw calcic clay. Our material was characterized by X-ray diffraction (XRD) Fourier transform infrared (FTIR), we also determined its cation exchange capacity (CEC), pHzc and specific surface by Methylene Blue method. The kinetic and thermodynamic study of the adsorption of methyl green was studied, these experiments resulted that the adsorption of the dye follows pseudo second order kinetics, and according to the thermodynamic study and the study of the probability we can say that we have a physisorption.

Keywords: calcic clay, dye, materials, environment

Procedia PDF Downloads 41