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Search results for: thermodynamic modeling
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Thermodynamics aspects of interactions between acridine derivatives and DNA
PublicationDNA is a molecular target for many anticancer and antiviral drugs. Therefore, a clear understanding of the interaction of small molecules with DNA is important in the rational design of ligands that can bind to DNA with high affinity and selectivity. There are several methods to investigate interactions between drug and DNA. Some of them measure changing into DNA structures, such as lengthening and untwisting of helix of DNA. Other...
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Technical and economic conditions of supplying residential consumers with heat from nuclear power plant
PublicationThe reduction of CO2 emission requires technological shift towards carbon-free options. Cogeneration of electricity and heat based on coal and natural gas will experience generation cost increase, if the costs of emissions are imposed on the plant operators. Therefore, nuclear and renewable options should be considered. In this paper, we present the concept of electricity and heat supply system with nuclear condensing turbine adapted...
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Mechanical Strength of MV Ship-switchgear During Fault Arc
PublicationIn the paper the analysis of pressure stressed in enclosure during fault arc inside switchgear is pre-sented as well. There is introduced the method based on determining stresses which are sum of tensile stresses (membrane) and deflection stresses. For tensile stresses nalysis the energy method, for unrestrainedly supported rectangular plate, was used. In the further part of the paper, the calculations and measurements results...
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Exhaust gas temperature measurements in diagnostics of turbocharged marine internal combustion engines. Part I. Standard measurements.
PublicationThe article discusses the problem of diagnostic informativeness of exhaust gas temperature measurements in turbocharged marine internal combustion engines. Theoretical principles of the process of exhaust gas flow in turbocharger inlet channels are analysed in its dynamic and energetic aspects. Diagnostic parameters are defined which enable to formulate general evaluation of technical condition of the engine based on standard...
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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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Compact High Efficiency and Zero-Emission Gas-Fired Power Plant with Oxy-Combustion and Carbon Capture
PublicationReduction of greenhouse gases emissions is a key challenge for the power generation industry, requiring the implementation of new designs and methods of electricity generation. This article presents a design solution for a novel thermodynamic cycle with two new devices—namely, a wet combustion chamber and a spray-ejector condenser. In the proposed cycle, high temperature occurs in the combustion chamber because of fuel combustion...
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Thermal cooling process by nanofluid flowing near stagnating point of expanding surface under induced magnetism force: A computational case study
PublicationThis paper is dedicated to the exam of entropy age and research of the effect of mixing nanosolid additives over an extending sheet. In this review, Newtonian nanofluid version turned into researched at the actuated appealing field, heat radiation and variable heat conductivity results. With becoming modifications, the proven PDEs are moved into popular differential situations and paintings mathematically making use of a specific...
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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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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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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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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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Role of the disulfide bond in stabilizing and folding of the fimbrial protein DraE from uropathogenic Escherichia coli
PublicationDr fimbriae are homopolymeric adhesive organelles of uropathogenic Escherichia coli composed of DraE subunits, responsible for the attachment to host cells. These structures are characterized by enormously high stability resulting from the structural properties of an Ig-like fold of DraE. One feature of DraE and other fimbrial subunits that makes them peculiar among Ig-like domain-containing proteins is a conserved disulfide bond...
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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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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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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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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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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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Experimental and theoretical studies on the Sulfamethazine-Urea and Sulfamethizole-Urea solid-liquid equilibria
PublicationThe miscibility of active pharmaceutical ingredients with excipients is an important aspect in pharmaceutical technology protocols. In this study, the differential scanning calorimetry (DSC) was used for Sulfamethazine-Urea (SI–U) and Sulfamethizole-Urea (SO–U) solid-liquid phase diagrams determination. Both sulfonamides form simple binary eutectics with Urea. The lack of new co-crystal phase formation was confirmed by inspection...
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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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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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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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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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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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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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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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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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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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Double-stage ORC system based on various temperature waste heat sources of the negative CO2 power plant
PublicationAnalysed is the modification of the thermodynamic cycle with the negative CO2 power plant concept by its combination with the organic Rankine cycle. The analysed power plant operates on a gas produced from the gasification of sewage sludge. The negative emission term comes from the aggregated CO2 balance resulting from the capture of the CO2, while the sewage sludge is one of the inevitable environmental sources of CO2 to be avoided....
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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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Chitosan-coated coconut shell composite: A solution for treatment of Cr(III)-contaminated tannery wastewater
PublicationTannery industry generates a large amount of Cr(III)-contaminated wastewater daily. Unless properly treated, not only this effluent contaminates the water body, but also damages the environment and threatens public health. This batch study investigates the feasibility of chitosan-coated coconut shells as a low-cost material for removing Cr(III) from tannery wastewater. Both chitosan and coconut shell (CS) waste are abundantly available...
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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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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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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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New Insights into Thermodynamics of Solutes in Neat and Complex Solvents
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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...