Štúdium vplyvu chloridov a bromidov na kritickú micelovú koncentráciu a parciálny mólový objem kvartérnej amóniovej soli

The critical micelle concentration (CMC) of the selected surfactant belonging to quaternary ammonium salts with chemical designation N,N-dimethyl-N-(3-((1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octane-3yl)propyl)hexadecane-1-amine bromide was determined. Simultaneously, the effect of the addition of various concentrations of NaCl, KCl, NaBr, and KBr salts on the CMC value of the substance was observed and compared with those obtained in an aqueous solution at T = 296,15 K. Based on the results obtained, it was concluded that NaCl and KCl salts decreased the critical micelle concentration, while NaBr and KBr salts did not support micellization and CMC values therefore increased. In the case of solutions of a substance in the salt environment, when compared to the substance's solution in distilled water, a decrease in partial molar volume was observed. From the concentration density dependencies of the substance, an ionization degree of α was determined. Finally, the molar Gibbs energy ∆G° was also calculated and found negative for all salt solutions, while increase with their increasing concentration.

Combination of Gibbs and Helmholtz Energy Equations of State in a Multiparameter Mixture Model Using the IAPWS Seawater Model as an Example

For carbon capture and storage (CCS) applications different sets of equations of state are used to describe the whole CCS-chain. While for the transport and pipeline sections highly accurate equations of state (EOS) explicit in the Helmholtz energy are used, properties under typical geological storage conditions are described by more simple, mostly cubic EOS, and brines are described by Gibbs energy models. Combining the transport and storage sections leads to inconsistent calculations. Since the used models are formulated in different independent variables (temperature and density versus temperature and pressure), mass and energy balances are challenging and equilibria in the injection region are difficult to model. To overcome these limitations, a predictive combination of the Gibbs energy-based IAPWS seawater model (IAPWS R13-08, 2008) with Helmholtz energy-based multi-parameter EOS is presented within this work. The Helmholtz energy model used in this work is based on the EOS-CG-2016 of Gernert and Span (J Chem Thermodyn 93:274–293, 10.1016/j.jct.2015.05.015, 2016). The results prove that a consistent combination of the two different models is possible. Furthermore, it is shown, that a more complex brine model needs to be combined with Helmholtz energy EOS for calculations at storage conditions.

Spontaneous inversion of the submicron ceramic layer deposited on steel and the copper droplet positioned on their top (case of ceramic poorly wetted by liquid Cu)

In this paper, 50 … 680 nm thick AlN-Al2O3 coatings are deposited by magnetron sputtering on the surface of a steel substrate and a piece of copper is melted on top of the ceramic. Upon heating the ceramic layer is cracked, and the phase inversion of the two top phases from steel/ceramic/copper configuration to the steel/copper/ceramic configuration takes place within 30 s of liquid time of copper. This phase inversion process is accompanied by a Gibbs energy change of about − 1.78 J/m2, due to good wettability of solid deoxidized steel by liquid copper in contrary to poor wettability of the ceramic by the copper. When copper is melted on AlN-Al2O3 coating with its thicknesses smaller than a critical value of about 170 ± 60 nm, liquid copper droplets hanging down into the cracks within the ceramic reach the solid steel surface at the bottom of the cracks, thus the flow of Cu down along the cracks is enabled. However, when copper is melted on AlN-Al2O3 with its thickness larger than the critical value of 170 ± 60 nm, Cu first forms a non-wetting droplet on top of the ceramics, and only after a certain incubation time it starts flowing down the cracks. This incubation time was found to depend linearly on the thickness of the ceramic, as cracks are filled from the bottom upwards by liquid copper via the evaporation–condensation mechanism. By the end of the process, the steel/copper/ceramic configuration is further stabilized by gravity. Graphical abstract

Processing of Waste from Enrichment with the Production of Cement Clinker and the Extraction of Zinc

This paper presents studies on the processing of enrichment tailings as a component of a raw mixture in order to obtain cement clinker, with simultaneous distillation of zinc. Thermodynamic studies were carried out in the temperature range of 600–1600 °C using the software application “HSC Chemistry 6” developed by the metallurgical company Outokumpu (Finland). As a result of the conducted studies, we found that zinc contributes to the intensification of mineral formation of cement clinker. In particular, it was found that the formation of belite is possible in the temperature range from 990.7 to 1500 °C with Gibbs energy values of −0.01 and −323.8 kJ (which is better than the standard process by −11.4 kJ), respectively; the formation of alite is possible in the temperature range from 982.9 to 1500 °C with Gibbs energy values of −0.05 and −402.1 kJ (better than the standard process by −11.4 kJ), respectively; the formation of tricalcium aluminate is thermodynamically possible in the temperature range from 600 °C at ΔGTo = −893.8 kJ to 1500 °C at ΔGTo = −1899.3 kJ (better than the standard process by −1570.1 kJ), respectively; and the formation of four calcium aluminoferrite is possible in the temperature range from 600 °C at ΔGTo = −898.9 kJ to 1500 °C at ΔGTo = −1959.3 kJ (better than the standard process by −1570.2 kJ), respectively, with simultaneous distillation of zinc into a gaseous state for its further capture.

The Establishment of Thermodynamic Model for Ti Bearing Steel-Slag Reaction and Discuss

A thermodynamic model for seven CaO-MgO-BaO-CaF2-SiO2-Al2O3-TiO2 ladle slags based on the Ion and Molecule Coexistence theory (IMCT) is establishment and validated by the experiment results at 1873K. The calculated activity of SiO2, Al2O3 and TiO2 in the slag can be approved by the experiment results and the IMCT model used in this study is reasonable. Then the influence factors such as the mass ratio of CaO to SiO2 (C/S ratio) ranging from 1 to 10, the mass ratio of CaO to Al2O3 (C/A ratio) ranging from 1 to 2.5, TiO2 content (wt pct) ranging from 0 to 30, BaO content (wt pct) ranging from 0 to 30 are investigated based on the thermodynamic calculating results. The raise of C/S ratio, TiO2 content and BaO content in the slag can increase the molar Gibbs energy change (ΔG) of Ti reacted with SiO2 and Al2O3 or Al reacted with SiO2. The effect of C/A ratio on the molar Gibbs energy change (ΔG) of Ti reacted with SiO2 and Al2O3 or Al reacted with SiO2 was less. Finally, the slag with higher C/S ratio and TiO2 content and appropriate BaO content can weaken the reaction between Ti and SiO2 or Al2O3 in the slag.

Фазовые превращения в однокомпонентных многофазных системах: фазово-полевой подход

The problems of constructing a multiphase model of the phase field for the processes of phase transitions of the first kind are considered. Based on the Gibbs energy of the complete system expressed in terms of antisymmetrized combinations of phase fields, it is shown that the equations of dissipative dynamics of a locally nonequilibrium system follow from the condition of its monotonic decrease, preserving the normalization of the sum of variables by one and the following properties of the previously known two-phase model.

Influence of the complexing ability of b3+ cations in the composition of B2O3 flux on the characteristics of LiNbO3:b crystals

The Gibbs energy of the borates formation of trace amounts of metallic impurities (Al4B2O9, CaB2O4, CaB4O7, Ca2B2O5, Ca3B2O6, PbB2O4) in the lithium niobate charge is calculated. It is shown that the element boron, as an active complexing agent, in the composition of the B2O3 flux can prevent the transition of impurity metals, inevitably present in trace amounts in the charge of lithium niobate, into the structure of the lithium niobate crystal.

Recent Developments of Computational Methods for pKa Prediction Based on Electronic Structure Theory with Solvation Models

The protonation/deprotonation reaction is one of the most fundamental processes in solutions and biological systems. Compounds with dissociative functional groups change their charge states by protonation/deprotonation. This change not only significantly alters the physical properties of a compound itself, but also has a profound effect on the surrounding molecules. In this paper, we review our recent developments of the methods for predicting the Ka, the equilibrium constant for protonation reactions or acid dissociation reactions. The pKa, which is a logarithm of Ka, is proportional to the reaction Gibbs energy of the protonation reaction, and the reaction free energy can be determined by electronic structure calculations with solvation models. The charge of the compound changes before and after protonation; therefore, the solvent effect plays an important role in determining the reaction Gibbs energy. Here, we review two solvation models: the continuum model, and the integral equation theory of molecular liquids. Furthermore, the reaction Gibbs energy calculations for the protonation reactions require special attention to the handling of dissociated protons. An efficient method for handling the free energy of dissociated protons will also be reviewed.

Real-time unstructured road detection based on CNN and Gibbs energy function

Road detection algorithms with high robustness as well as timeliness are the basis for developing intelligent assisted driving systems. To improve the robustness as well as the timeliness of unstructured road detection, a new algorithm is proposed in this paper. First, for the first frame in the video, the homography matrix H is estimated based on the improved random sample consensus (RANSAC) algorithm for different regions in the image, and the features of H are automatically extracted using convolutional neural network (CNN), which in turn enables road detection. Secondly, in order to improve the rate of subsequent similar frame detection, the color as well as texture features of the road are extracted from the detection results of the first frame, and the corresponding Gaussian mixture models (GMMs) are constructed based on Orchard-Bouman, and then the Gibbs energy function is used to achieve road detection in subsequent frames. Finally, the above algorithm is verified in a real unstructured road scene, and the experimental results show that the algorithm is 98.4% accurate and can process 58 frames per second with 1024×960 pixels.