Wyniki wyszukiwania dla: thermodynamic analysis
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Density, sound velocity, viscosity, and refractive index of new morpholinium ionic liquids with amino acid-based anions: Effect of temperature, alkyl chain length, and anion
PublikacjaIn this work, room temperature synthesis of twenty new ionic liquids (ILs) based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 4, 6, 8) cation and N-acetyl-L-amino acid anions (L-alaninate, L-valinate, L-leucinate, L-isoleucinate) was described. The synthesized ILs were characterized by various spectroscopic techniques and high-resolution mass spectrometry. Furthermore, density (ρ), sound velocity (v), viscosity (η)...
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Long-term hindcast simulation of sea level in the Baltic Sea
Dane BadawczeThe dataset contains the results of numerical modelling of sea level fluctuations over a period of 50 years (1958-2007) in the Baltic Sea. A long-term hindcast simulation was performed using a three-dimensional hydrodynamic model PM3D (Kowalewski and Kowalewska-Kalkowska, 2017), a new version of the M3D model (Kowalewski, 1997). The hydrodynamic model...
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Thermodynamics and kinetics of amphotericin B self-association in aqueous solution characterized in molecular detail
PublikacjaAmphotericin B (AmB) is a potent but toxic drug commonly used to treat systemic mycoses. Its efficiency as a therapeutic agent depends on its ability to discriminate between mammalian and fungal cell membranes. The association of AmB monomers in an aqueous environment plays an important role in drug selectivity, as oligomers formed prior to membrane insertion – presumably dimers – are believed to act differently on fungal (ergosterol-rich)...
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Protection and viability of fruit seeds oils by nanostructured lipid carrier (NLC) nanosuspensions
PublikacjaIn this paper, we focused on the development of nanostructured lipid carriers (NLCs) for dermal application. The NLC matrix was designed as a protective reservoir of biological active compounds that naturally occur in domestic fruit seed oils. Over the years, emulsions, as a popular physicochemical form of personal care products, were refined in order to obtain the best possible penetration into the skin of any bioactive compound...
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Communication: Inside the water wheel: Intrinsic differences between hydrated tetraphenylphosphonium and tetraphenylborate ions
PublikacjaTetraphenylphosphonium tetraphenylborate (TPTB) is a common reference electrolyte in physical chemistry of solutions allowing for a convenient partitioning of thermodynamic properties into single-ion contributions. Here, we compute on the basis of ab initio molecular dynamics simulations the infrared (IR) spectra for hydrated constituent ions of the TPTB assumption. Using spectral decomposition techniques, we extract important...
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Interactions of telomeric proteins with nucleic acids: sequence recognition on intact and oxidatively damaged telomeres
PublikacjaTelomeres are complex nucleoprotein assemblies that play a vital role in the maintenance of functional ends of linear chromosomes. Telomeric DNA, composed of tandem repeats of the 5'-TTAGGG-3' motif, solves the so-called end replication problem: as chromosomes shorten with each cell division, no information is lost, and the telomere can be re-extended. In the cell, many protein factors regulate telomere length, nuclear positioning...
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Thermodynamics aspects of interactions between acridine derivatives and DNA
PublikacjaDNA 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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Application of Feed Forward Neural Networks for Modeling of Heat Transfer Coefficient During Flow Condensation for Low and High Values of Saturation Temperatur
PublikacjaMost 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
PublikacjaDiverse 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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Optimization of the distance between the vertical plates in the convective air heat exchanger
PublikacjaThis paper examines the influence of the distance between vertical plates on the intensity of free convective heat transfer along with the optimization of this distance. Experimental tests were carried out for one model channel of such an heat exchanger with widths , 0.085 and 0.18 m. This channel, open at the top and sides, was formed by two isothermal symmetrically heated parallel vertical plates of dimensions m and m. The influence...
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Thermal cooling process by nanofluid flowing near stagnating point of expanding surface under induced magnetism force: A computational case study
PublikacjaThis 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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Compact High Efficiency and Zero-Emission Gas-Fired Power Plant with Oxy-Combustion and Carbon Capture
PublikacjaReduction 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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Exhaust gas temperature measurements in diagnostics of turbocharged marine internal combustion engines. Part I. Standard measurements.
PublikacjaThe 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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Long-term hindcast simulation of water temperature and salinity in the Baltic Sea
Dane BadawczeThe dataset contains the results of numerical modelling of water temperature and salinity over a period of 50 years (1958-2007) in the Baltic Sea. A long-term hindcast simulation was performed using a three-dimensional hydrodynamic model PM3D (Kowalewski and Kowalewska-Kalkowska, 2017), a new version of the M3D model (Kowalewski, 1997). The hydrodynamic...
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Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures
PublikacjaDapsone 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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Role of the disulfide bond in stabilizing and folding of the fimbrial protein DraE from uropathogenic Escherichia coli
PublikacjaDr 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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FURTHER REMARKS ON THE NEO-CLASSICAL NAVIER-STOKES EQUATIONS
PublikacjaThe 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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Analiza egzergetyczna bloku gazowo parowego współpracującego z obiegiem ORC
PublikacjaW 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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Mechanochemical Energy Transduction during the Main Rotary Step in the Synthesis Cycle of F1-ATPase
PublikacjaF1-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
PublikacjaThis 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
PublikacjaThermal 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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Solubility of carbon dioxide in water: Some useful results for hydrate nucleation
PublikacjaIn 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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Marek Czachor prof. dr hab.
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Experimental and theoretical studies on the Sulfamethazine-Urea and Sulfamethizole-Urea solid-liquid equilibria
PublikacjaThe 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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Generation and Characterization of a DNA-GCN4 Oligonucleotide-Peptide Conjugate: The Impact DNA/Protein Interactions on the Sensitization of DNA
PublikacjaRadiotherapy, 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
PublikacjaInfrared (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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5-Selenocyanato and 5-trifluoromethanesulfonyl derivatives of 2′-deoxyuridine: synthesis, radiation and computational chemistry as well as cytotoxicity
Publikacja5-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.
PublikacjaThis 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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Experimental and theoretical investigation of the reactivity of [(BDI*)Ti(Cl){η2-P(SiMe3)-PiPr2}] towards selected ketones
PublikacjaIn 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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Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation
PublikacjaIn 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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A study of a compact high-efficiency zero-emission power plant with oxy-fuel combustion
PublikacjaThis 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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Techno-economic evaluation of combined cycle gas turbine and a diabatic compressed air energy storage integration concept
PublikacjaMore 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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Different design aspects of an Organic Rankine Cycle turbine for electricity production using a geothermal binary power plant
PublikacjaIn recent years, pressure has been growing to increase the share of renewable energy sources in electricity generation, which may offer opportunities for the development of geothermal energy in regions that have been so far considered unprofitable in this respect. One such country currently undergoing an energy transition is Poland in which low-temperature geothermal resources are currently used for district heating and recreation...
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On energy, exergy, and environmental aspects of a combined gas-steam cycle for heat and power generation undergoing a process of retrofitting by steam injection
PublikacjaThe paper presents a study of retrofitting of a combined heat and power (CHP) plant aimed to increase the electric to heating power ratio. The modification would involve diverting part of the steam to the gas turbine, instead of letting it go to the steam turbine, using injection technique into a combustion chamber. Therefore, two potential retrofitting approaches are analyzed: steam injection gas turbine (STIGT) and combined steam...
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Michał Mrózek mgr inż.
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