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Search results for: THERMODYNAMIC STATE
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Application of Feed Forward Neural Networks for Modeling of Heat Transfer Coefficient During Flow Condensation for Low and High Values of Saturation Temperatur
PublicationMost of the literature models for condensation heat transfer prediction are based on specific experimental parameters and are not general in nature for applications to fluids and non-experimental thermodynamic conditions. Nearly all correlations are created to predict data in normal HVAC conditions below 40°C. High temperature heat pumps operate at much higher parameters. This paper aims to create a general model for the calculation...
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Reduction of CO2 Emissions from Offshore Combined Cycle Diesel Engine-Steam Turbine Power Plant Powered by Alternative Fuels
PublicationDiverse forms of environmental pollution arise with the introduction of materials or energy that exert adverse effects on human health, climate patterns, ecosystems, and beyond. Rigorous emission regulations for gases resulting from fuel combustion are being enforced by the European Union and the International Maritime Organization (IMO), directed at maritime sectors to mitigate emissions of SOx, NOx, and CO2. The IMO envisions...
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Exergy and Energy Analyses of Microwave Dryer for Cantaloupe Slice and Prediction of Thermodynamic Parameters Using ANN and ANFIS Algorithms
PublicationThe study targeted towards drying of cantaloupe slices with various thicknesses in a microwave dryer. The experiments were carried out at three microwave powers of 180, 360, and 540 W and three thicknesses of 2, 4, and 6 mm for cantaloupe drying, and the weight variations were determined. Artificial neural networks (ANN) and adaptive neuro-fuzzy inference systems (ANFIS) were exploited to investigate energy and exergy indices of...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublicationThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Structural Adaptive, Self-Separating Material for Removing Ibuprofen from Waters and Sewage
Publication-cyclodextrin nanosponge (CDM) was used for the adsorption of ibuprofen (IBU) from water and sewage. The obtained material was characterized by scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), Brunauer–Emmett–Teller (BET), Barrett– Joyner–Halenda (BJH), Harkins and Jura t-Plot, zeta potential, thermogravimetric analysis (TGA), differential scanning calorimetry (DSC) and elementary analysis (EA)....
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FURTHER REMARKS ON THE NEO-CLASSICAL NAVIER-STOKES EQUATIONS
PublicationThe seminal Navier-Stokes equations have been stated yet before creation of principles of thermodynamics and the first and second laws. In the literature there is the common opinion that the Navier-Stokes equations cannot be taken as a thermodynamically correct model of “working fluid” which is able to describe transformation of “ heat” into “work” and vice versa. Therefore, in the paper, a new exposition of thermodynamically...
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Two-phase optimizing approach to design assessments of long distance heat transportation for CHP systems
PublicationCogeneration or Combined Heat and Power (CHP) for power plants is a method of putting to use waste heat which would be otherwise released to the environment. This allows the increase in thermodynamic efficiency of the plant and can be a source of environmental friendly heat for District Heating (DH). In the paper CHP for Nuclear Power Plant (NPP) is analyzed with the focus on heat transportation. A method for effectivity and feasibility...
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An effective method for studying intermolecular interactions in binary liquids with hydrogen bonds: FTIR spectra and ab initio calculations in the N-methylformamide - methanol system
PublicationMolecular complexes in methanol (MeOH)−N-methylformamide (NMF) mixtures were studied based on their FTIR-ATR spectra, to which two methods of analysis were applied: factor analysis and a quantitative version of the difference-spectra method. The mean composition of a complex between NMF and MeOH molecules over the whole range of mixture compositions was determined. Absorbing species differentiated with regard to the interaction...
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Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures
PublicationDapsone is an effective antibacterial drug used to treat a variety of conditions. However, the aqueous solubility of this drug is limited, as is its permeability. This study expands the available solubility data pool for dapsone by measuring its solubility in several pure organic solvents: N-methyl-2-pyrrolidone (CAS: 872-50-4), dimethyl sulfoxide (CAS: 67-68-5), 4-formylmorpholine (CAS: 4394-85-8), tetraethylene pentamine (CAS:...
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Analiza egzergetyczna bloku gazowo parowego współpracującego z obiegiem ORC
PublicationW pracy przedstawiono sposób przeprowadzania bilansu egzergetycznego dla obiegu Clausiusa – Rankina. Następnie przy pomocy programu EES współpracującego z bazą REFPROP 9.0 (Reference Fluid Thermodynamic and Transport Properties Database) [6] wykonany został bilans egzergetyczny dla układu kaskadowego siłowni CCGT – ORC, w którym blok gazowo – parowy współpracuje z obiegiem ORC. Obliczenia wykonano w oparciu o rzeczywiste parametry...
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Solubility of carbon dioxide in water: Some useful results for hydrate nucleation
PublicationIn this paper, the solubility of carbon dioxide (CO2) in water along the isobar of 400 bar is determined by computer simulations using the well-known TIP4P/Ice force field for water and the TraPPE model for CO2. In particular, the solubility of CO2 in water when in contact with the CO2 liquid phase and the solubility of CO2 in water when in contact with the hydrate have been determined. The solubility of CO2 in a liquid–liquid...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublicationThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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Removal of diphenols using pine biochar. Kinetics, equilibrium, thermodynamics, and mechanism of uptake
PublicationThermal pyrolysis synthesized activated biochar from the Pinus elliottii sawdust (PS) at 600° C. The obtained activated biochar (PB600) was used for the removal of three diphenols, catechol (CAT), resorcinol (RES), and hydroquinone (HYD), which are utilized mainly in different industries. The PB600 was characterized by several analytical techniques. The BET surface area of 1473 m2.g−1 and a total pore volume of 0.707 cm3 g−1 was...
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On design and analysis of flow characteristics of the last stage of gas-steam turbine
PublicationResearch regarding blade design and analysis of flow have been conducted for over a century. Meanwhile new concepts and design approaches were created and improved. Advancements in information technologies allowed to introduce computational fluid dynamics (CFD) and computational flow mechanics (CFM). Currently a combination of mentioned methods is used for design of turbine blades. These methods enabled us to improve flow efficiency...
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Mechanochemical Energy Transduction during the Main Rotary Step in the Synthesis Cycle of F1-ATPase
PublicationF1-ATPase is a highly efficient molecular motor that can synthesize ATP driven by a mechanical torque. Its ability to function reversibly in either direction requires tight mechanochemical coupling between the catalytic domain and the rotating central shaft, as well as temporal control of substrate binding and product release. Despite great efforts and significant progress, the molecular details of this synchronized and fine-tuned...
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Chemical analysis of low carbon content coals and their applications as dye adsorbent
PublicationCoal is primarily a fuel material but lately it has been utilized as an adsorbent for removing toxic metal ions. However, its usage for removing organic pollutants is not well studied. We report here a systematic study on the use of coal samples of varying carbon contents as adsorbents for removing Basic Blue 41 as a model cationic dye. The coal samples were collected from coal mines and were thoroughly characterized. The concentrations...
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5-Selenocyanato and 5-trifluoromethanesulfonyl derivatives of 2′-deoxyuridine: synthesis, radiation and computational chemistry as well as cytotoxicity
Publication5-Selenocyanato-2′-deoxyuridine (SeCNdU) and 5-trifluoromethanesulfonyl-2′-deoxyuridine (OTfdU) have been synthesized and their structures have been confirmed with NMR and MS methods. Both compounds undergo dissociative electron attachment (DEA) when irradiated with X-rays in an aqueous solution containing a hydroxyl radical scavenger. The DEA yield of SeCNdU significantly exceeds that of 5-bromo-2′-deoxyuridine (BrdU), remaining...
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The use of lightweight aggregate saturated with PCM as a temperature stabilizing material for road surfaces.
PublicationThis paper presents the possibility of adding lightweight building aggregates to increase the stability – mechanical as well as thermal - of constructions and road objects. This stability can be achieved through saturating the porous granules of aggregate with a phase-change material (PCM) that allows the accumulation of solar heat. Intense solar radiation, especially during the summer, can cause the asphalt on road surfaces, bridges...
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Generation and Characterization of a DNA-GCN4 Oligonucleotide-Peptide Conjugate: The Impact DNA/Protein Interactions on the Sensitization of DNA
PublicationRadiotherapy, the most common therapy for the treatment of solid tumors, exerts its effects by inducing DNA damage. To fully understand the extent and nature of this damage, DNA models that mimic the in vivo situation should be utilized. In a cellular context, genomic DNA constantly interacts with proteins and these interactions could influence both the primary radical processes (triggered by ionizing radiation) and secondary reactions,...
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Molecular level interpretation of excess infrared spectroscopy
PublicationInfrared (IR) spectroscopy is an invaluable tool in studying intermolecular interactions in solvent mixtures. The deviation of the IR spectrum of a mixture from the spectra of its pure components is a sensitive measure of the non-ideality of solutions and the modulation of intermolecular interactions introduced by mutual influence of the components. Excess IR spectroscopy, based on the established notion of excess thermodynamic...
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Organic Rankine cycle as bottoming cycle to a combined Brayton and Clausius - Rankine cycle
PublicationA preliminary evaluation has been made of a possibility of bottoming of a conventional Brayton cycle cooperating with the CHP power plant with the organic Rankine cycle installation. Such solution contributes to the possibility of annual operation of that power plant, except of operation only in periods when there is a demand for the heat. Additional benefit would be the fact that an optimized backpressure steam cycle has the advantage...
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Direct-contact condensation from vapour- gas mixture in a spray ejector condenser for negative CO2 power plant
PublicationDirect-contact condensation of vapour containing the inert gas on a spray of subcooled liquid exists in a number of technical applications. For example, it may be found in the nuclear industry (e.g. pressurized jet under normal operating conditions, in safety analyses) or in the chemical industry (e.g. mixing-type heat exchanger, degasser, sea water desalting). The problem is also essential to modelling and analysis of some...
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Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation
PublicationIn this paper, the solubility of methane in water along the 400 bar isobar is determined by computer simulations using the TIP4P/Ice force field for water and a simple LJ model for methane. In particular, the solubility of methane in water when in contact with the gas phase and the solubility of methane in water when in contact with the hydrate has been determined. The solubility of methane in a gas–liquid system decreases as temperature...
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Analysis of cyclone separator solutions depending on SEC outlet conditions in nCO2PP
PublicationUtilization of spray ejector condenser in order to carry out direct-contact condensation of vapour with inert gas (CO2) on a spray of subcooled liquid integrated with separator (to make pure CO2) has been proposed for the task of condensation and CO2 separation in the negative CO2 emission gas power plant. Condensation and separation has a significant impact on the thermodynamic efficiency of the entire negative CO2 emission gas...
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Investigation on domestic fruits seed oils in personal care emulsion systems
PublicationThe use of fruit seed oils in personal care products is of significance to both their function and image. Poland is an important processor of fruit products within the EU, and thus has a large availability of seeds from domestic fruits, which are normally considered to be a waste material. Unfortunately, current literature is scarce of the suitability of these oils for topical use in the form of cosmetic emulsions. Published data...
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Experimental and theoretical investigation of the reactivity of [(BDI*)Ti(Cl){η2-P(SiMe3)-PiPr2}] towards selected ketones
PublicationIn this work, we report a new type of reactivity of [(BDI*)Ti(Cl){η2-P(SiMe3)-PiPr2}] (1) towards ketones (BDI* = 2,6-diisopropylphenyl-β-methyldiketiminate ligand). In the reaction of 1 with acetone, cyclopentanone or cyclohexanone, a ketone moiety is inserted into Ti–Pphosphanyl or Ti–Pphosphido bonds to form complexes with a new C–P–P moiety, providing [(BDI*)Ti(Cl){η2-P(SiMe3)-PiPr2-C(Me)2O}] (2a), [(BDI*)Ti(Cl){η2-OC(Me)2P(SiMe3)-PiPr2}]...
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A study of a compact high-efficiency zero-emission power plant with oxy-fuel combustion
PublicationThis paper discusses the application of global trends in gas cycles technology using oxy-fuel combustion. This is followed by a demonstration of a design solution for a new cycle with two enhanced energy-converting devices, namely a wet combustion chamber and a spray-ejector condenser. The proposed gas and steam cycle unit is contained within a single turbine, whose benefits combine those offered by gas turbines (high inlet temperatures)...
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Technical and Economic Analysis of the Supercritical Combined Gas-Steam Cycle
PublicationCombined cycle power plants are characterized by high efficiency, now exceeding 60%. The record-breaking power plant listed in the Guinness Book of World Records is the Nishi-Nagoya power plant commissioned in March 2018, located in Japan, and reaching the gross efficiency of 63.08%. Research and development centers, energy companies, and scientific institutions are taking various actions to increase this efficiency. Both the gas...
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Identification of damages in the inlet air duct of a diesel engine based on exhaust gas temperature measurements
PublicationThe temperature of the exhaust gas of a diesel piston engine, measured in the characteristic control sections of its thermo-flow system, can be a valuable source of diagnostic information about the technical condition of the elements limiting the working spaces thus separated, including the turbocharging system, but also its fuel supply system and replacement of the medium. In standard marine engine measurement systems equipped...
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Techno-economic evaluation of combined cycle gas turbine and a diabatic compressed air energy storage integration concept
PublicationMore and more operational flexibility is required from conventional power plants due to the increasing share of weather-dependent renewable energy sources (RES) generation in the power system. One way to increase power plant’s flexibility is integrating it with energy storage. The energy storage facility can be used to minimize ramping or shutdowns and therefore should lower overall generating costs and CO2 emissions. In this article,...
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Chemical investigation on the mechanism and kinetics of the atmospheric degradation reaction of Trichlorofluoroethene by OH⋅ and Its subsequent fate in the presence of O2/NOx
PublicationThe M06-2X/6-311++G(d,p) level of theory was used to examine the degradation of Trichlorofluoroethene (TCFE) initiated by OH⋅ radicals. Additionally, the coupled-cluster single-double with triple perturbative [CCSD(T)] method was employed to refine the single-point energies using the complete basis set extrapolation approach. The results indicated that OH-addition is the dominant pathway. OH⋅ adds to both the C1 and C2 carbons,...
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Predicting sulfanilamide solubility in the binary mixtures using a reference solvent approach
PublicationBackground. Solubility is a fundamental physicochemical property of active pharmaceutical ingredients. The optimization of a dissolution medium aims not only to increase solubility and other aspects are to be included such as environmental impact, toxicity degree, availability, and costs. Obtaining comprehensive...
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Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations
PublicationEdaravone, acting as a cerebral protective agent, is administered to treat acute brain infarction. Its poor solubility is addressed here by means of optimizing the composition of the aqueous choline chloride (ChCl)-based eutectic solvents prepared with ethylene glycol (EG) or glycerol (GL) in the three different designed solvents compositions. The slurry method was used for spectroscopic solubility determination in temperatures...