Ternary Equilibrium Research Articles

Molecular simulation on competitive adsorption of ethanol, acetaldehyde and acetic acid on zeolites in humid conditions

Adsorption is a key technique for purifying volatile organic compounds (VOCs) from indoor air. Due to the complexity of multi-component VOCs and humid environment, the competitive adsorption among VOCs under the influence of water vapor remains unclear, which limits adsorbent selection and performance prediction. In this work, adsorption characteristics of typical indoor VOCs (ethanol, acetaldehyde, and acetic acid) on commercial zeolites (BETA-25 and ZSM5-300) under varying humidity were studied through molecular simulation. The simulation based on charge-corrected molecular structures and force field was validated by experiments. The unary, binary and ternary adsorption isotherms of three VOCs were obtained. At both dry and wet conditions, the VOCs with higher polarity shows greater adsorption capacity: acetic acid > ethanol > acetaldehyde. BETA-25 exhibits stronger adsorption on all three gases under dry conditions, while under wet conditions ZSM5-300 shows greater adsorption capacity of ethanol and acetaldehyde with lower polarity as compared to BETA-25. Simulation of adsorption energy and adsorbate density distribution in ternary equilibrium demonstrates the presence of water vapor alters the sorbate-sorbent interaction, particularly for ethanol and acetaldehyde showing stronger adsorption on BETA-25 than on ZSM5-300 at dry conditions but reversely at wet conditions. The lower-silica zeolite favors the adsorption of highly-polar VOC regardless of water, and the higher-silica counterpart with greater hydrophobicity facilitates adsorption of less-polar compounds in competing with water. The findings in this work can provide methodological reference for adsorbent screening and data basis for real VOCs purification applications.

Evaluation of the CH4/CO2 separation by adsorption on coconut shell activated carbon: Impact of the gas moisture on equilibrium selectivity and adsorption capacity

Upgrading biogas to biomethane is of great interest to change the energy matrix by feeding the renewable fuel produced from biomass waste into natural gas grids or directly using it to replace fossil fuels. The study aimed to assess the adsorption equilibrium of CH4, CO2, and H2O on a coconut-shell activated carbon (CAC 8X30) to provide data for further studies on its efficiency in upgrading biogas by Pressure Swing Adsorption (PSA). The adsorbent was characterized, and equilibrium parameters were estimated from monocomponent CH4, CO2, and H2O equilibrium isotherms. Binary and ternary equilibrium isotherms were simulated, and the selectivity and adsorption capacity of the CAC 8X30 were calculated in dry and wet conditions and then compared with zeolite 13X as a reference material. Regarding characterization, Nitrogen and Hydrogen Physisorption results indicated that 94 % of the pore volume is concentrated in the region of micropores. The adsorption affinity with CAC 8X30 estimated from monocomponent isotherms was in the order KH20>KCO2>KCH4. IAST-Langmuir model simulations presented good agreement with experimental binary equilibrium data. Further simulations indicated equilibrium selectivity for CO2 over CH4 (e.g., 4.7 at 1 bar and 298 K for a mixture of CH4/CO2, 60/40 vol%), which increased in the presence of moisture, indicating its suitability for upgrading humid biogas. Simulations for zeolite 13X suggested that the material is unsuitable in the presence of water vapor but presents higher selectivity than the CAC 8X30 in dry conditions. Hence, the integration of both materials might be helpful for biogas upgrading.

Ternary (Liquid–Liquid) Equilibrium Experiment and Thermodynamic Modeling for Extraction of Phenol from Water with Different Solvents at Several Temperatures

Ternary (Liquid–Liquid) Equilibrium Experiment and Thermodynamic Modeling for Extraction of Phenol from Water with Different Solvents at Several Temperatures

Study on the solid-liquid equilibrium and thermodynamic model of the L-phenylalanine + L-tryptophan + water system.

Amino acids hold significant importance in the diagnosis and treatment of various chronic diseases. Accurate solid-liquid equilibrium data are the key to drug synthesis and chemical production. However, the studies on the solid-liquid equilibrium of amino acids remain limited. In this work, the solid-liquid equilibrium of the L-tryptophan + L-phenylalanine + water ternary system under atmospheric pressure at temperatures of 278.15 K-318.15 K was explored via isothermal solution saturation. The isothermal equilibrium phase diagram of the ternary system was constructed. The obtained solid-liquid equilibrium data were correlated with a semi-empirical-model, yielding thermodynamic parameters pa, pb, pc, and k. Furthermore, the model can be used to effectively predict the solid-liquid equilibrium data of ternary systems at other temperatures, and the dY and dP are 0.005 and 4.34%, respectively. The solid-liquid equilibrium data and ternary equilibrium phase diagrams of the system were utilized for the separation and purification of an L-tryptophan and L-phenylalanine mixture. By employing thermodynamic models to calculate the relevant phase diagram data for mixtures with different proportions, effective separation and purification of the mixture could be achieved using the principles of variable temperature phase diagrams. These works are valuable for optimizing chemical processes and have practical implications in the field.

Electrochemical and metallographic characterization of Ni-NiO-NiBi3 equilibrium in molten lead-bismuth eutectic

This study aims to investigate the chemistry of the Ni-O-Pb-Bi system through a combined microscopic and electrochemical analysis of the Ni-NiO-NiBi3 equilibrium in molten lead-bismuth eutectic (LBE). Through SEM-EDX metallographic characterization, we examined to the precipitates formed on the solid nickel substrate in molten LBE, confirming the formation of the NiBi3 within the temperature range of 469–748 K. Subsequently, we induced the Ni(LBE)-NiO(s)-NiBi3(s) ternary equilibrium in LBE and measured the equilibrium oxygen concentrations at different temperatures. The equilibrium nickel activity was derived using the measured equilibrium oxygen concentration in the temperature range of 518–595 K. Finally, the Ni-Bi IMCs floating on LBE at the end of the measurements were collected and characterized by X-ray diffraction (XRD), confirming the presence of the NiBi3 phase.

Solid–Liquid Phase Equilibrium of Ammonium Dihydrogen Phosphate and Agricultural Grade Ammonium Polyphosphate (Degree of Polymerization Ranging from 1 to 8) for Mixed Irrigation Strategy

Water-soluble ammonium polyphosphate (APP) has the advantages of good solubility and slow-release characteristics and has the potential to be used in combination with monoammonium phosphate (MAP) as a high phosphorus content slow-release fertilizer to improve the utilization rate of phosphorus during irrigation. Herein, the effects of the APP1 concentration and temperature (278.2–313.2 K) on the solubility of MAP, solution density, and pH value in the ternary equilibrium system (APP1–MAP–water) were measured. The simplified Apelblat model, two empirical polynomials, and rational two-dimensional functions can describe the experimental solubility data, solution density, and pH value well, respectively, with reliable modeling parameters (R2 > 0.99). In the OptiMax1001 reactor, the focused beam reflectance measurement (FBRM), the particle-view measurement (PVM), and the ReactIR 15 probes were used to observe and reverse verify that they can be synergistically codissolved to achieve economic efficiency. Basic thermodynamic data and models can guide their collaborative application in irrigation to improve the phosphorus utilization rate.

Supercritical water desalination (SCWD) of multi-component brines

The phase behaviour of two model multi-component salt-water mixtures (NaCl-KCl-H2O and NaCl-Na2SO4-H2O) was investigated for the application of supercritical water desalination (SCWD). The experimental investigation was a two-step procedure starting with qualitative analysis followed by quantitative measurements. The qualitative experiments served as a screening step to visually inspect phase behaviour. The quantitative results for NaCl-KCl-H2O, showed similarities in phase behaviour between the salts, which led to the assumption that the ternary mixture behaved as an ideal mixture between two binary solutions. The ternary equilibrium concentrations in the SCW phase could therefore be predicted using the binary salt-water models of the respective salts and accounting for the feed concentrations. Based on the quantitative results for NaCl-Na2SO4-H2O, the phase behaviour of the mixture was divided into three regions. The third region was the suitable region for SCWD, as the precipitated salts (Na2SO4) dissolved in the hydrothermal brine (NaCl), forming a vapour-liquid equilibrium.

Investigation Of The Effect Of Vermiculite (Yıldızeli/Sivas) Addition On The Properties Of Sanitaryware Ceramic

Sanitaryware is the generic term used to describe items which traditionally were made from pottery. i.e. toilets, washbasins, pedestals, bidet, urinals, sinks, bathtubs installed within a bathroom or washroom. Sanitaryware products are primarily made of clay, kaolin, feldspar and quartz but they may also include small quantities of other raw materials. Its high gloss, stain resistant surface is ideal for use in both bath-rooms and kitchens. Vermiculite, a mineral in which the hydromicas group occurs naturally, becomes a high-efficiency thermal insulation material when heated above 300 ℃. The expanded vermiculite can be used as a filler for heat insulating materials due to its unique properties, low bulk density, low thermal conductivity, relatively high melting point, chemical inertia, durability and environmental safety. In this study, the effects of vermiculite obtained from Yıldızeli/Sivas region on sanitaryware body properties were investigated. The materials used in this study are calcined vermiculite, quartz, clay, kaolin and feldspar ceramic raw materials. Sanitaryware compositions were prepared by using kaolin-feldspar-quartz ternary equilibrium diagram according to the appropriate recipe from the raw material. In accordance with this purpose; prepared sanitaryware bodies %0, 10 and 20 by weight calcined vermiculite (1050 oC 1 hour) was added to formed the body compositions. The samples were coded as S20V1100 (S: Sanitaryware; 20V: 20% vermiculite addition and 1100: 1100 °C firing temperature). Mixtures homogenized in Alumina ball mills (60 rpm, 24 hours) were shaped by uniaxial dry pressing (100 MPa). Then, the prepared pressed samples were fired at 1050-1100 and 1150 °C for 1 hour. Microstructure (SEM), phase analysis (XRD), mechanical (hardness, 3-point bending) and physical properties (% shrinkage, water absorption, porosity and density) tests were performed on the sanitaryware bodies produced. The obtained data were presented in graphs and tables and commented. Accordingly, the properties of the vermiculite doped specimens were successfully developed and the optimum parameters were clearly shown. According to the results, it has been shown that sanitaryware properties are improved with the increase of calcined vermiculite.

Single and multi-component removal of natural hormones from aqueous solutions using soybean hull

The presence of natural hormones in water resources has gained considerable attention in recent years due to their capacity to cause imbalances in several biological systems. Studies have shown that estrone (E1), 17β-estradiol (E2), and estriol (E3) have a high contamination potential even in low concentrations. Thus, new methods are needed to remove these contaminants directly at the source. The present study evaluated the use of the in natura soybean hull as a biosorbent for the removal of estrone (E1), 17β-estradiol (E2), and estriol (E3) from swine manure, using single and multi-component systems. Best hormone removal conditions were performed at room temperature (25 °C) with no pH adjustment. Equilibrium for a single component (SC) and multi-component (MC) systems was reached in 1 h for E1 and 2 h for E2 and E3, and the kinetics were well described by the pseudo-first-order model. Ternary equilibrium models indicated that there was no competition among the hormones. For the MC system, Langmuir model showed maximum adsorption capacities of 2.560 mg g−1, 1.978 mg g−1 and 0.835 mg g−1 for E1, E2, and E3, respectively. Thermodynamic analysis indicated that the adsorption was favorable and spontaneous with physisorption characteristics. The hydrogen-bonding represented the primary adsorption mechanism between the hormones and the adsorbent. The in natura soybean hulls, used as an adsorbent, showed to be promising for removing hormones present in the biofertilizer (swine manure), with characteristics that allow the adsorbent to remain together with the biofertilizer at its final destination. Therefore, an environmentally friendly technology.

Energy-efficient recovery of fermented butyric acid using octyl acetate extraction

BackgroundA butyric acid recovery process using octyl acetate is proposed, and the design details of the extraction and subsequent distillation processes were investigated. Ternary equilibrium data for the extractor design were derived from molecular simulations and experimental measurements.ResultsA new procedure for estimating the thermodynamic parameters was introduced to determine the effect of the parameters on extractor design by comparison with previously reported parameters. Using the proposed recovery process with the newly estimated thermodynamic model, 99.8% butyric acid was recovered from the fermentation broth at a recovery rate of 99%. The energy demand for the proposed process was found to be lower than the average demand for several reported butyric acid recovery processes.ConclusionsThe investment cost is projected to be lower than that of other butyric acid processes due to the high efficiency of extraction solvent. The recovery cost of butyric acid was comparable to its selling price.Supplementary InformationThe online version contains supplementary material available at 10.1186/s13068-022-02146-6.

Ethylsulphate based ionic liquids for denitification of liquid fuels

Ternary liquid-liquid equilibrium (LLE) for eight systems containing 1-ethyl-3-methylimidazolium ethylsulphate {[EMIM][EtSO4]}, 1-ethyl-3-methylpyridinium ethylsulphate {[EMPy][EtSO4]} (1) + pyridine/pyrrole/indoline/quinoline (2) + dodecene (3) have been determined at 298.15 K. The reliability of experimental LLE data was tested by Othmer-Tobias and Hand equations. The NRTL and UNIQUAC models were successfully used for experimental LLE data correlation and gave the RMSD less than unity, which indicated a good degree of experimental LLE data fit. Distribution coefficient and the selectivity of [EMIM][EtSO4] and [EMPy][EtSO4] were calculated for all the studied systems. Here, high distribution coefficient and selectivity were obtained for the removal of pyridine/pyrrole/indoline/quinoline from dodecene using EMIM][EtSO4] and [EMPy][EtSO4] ionic liquids at 298.15 K.

Study on the slagging tendency estimation of biomass fuel combustion with different additives and pretreatment processes

Grey fixed weight clustering (GFWC) method is studied to predict the slagging tendency of biomass fuels combustion. Then the results of the GFWC method were verified and compared with experimental results. In the experiment, bagasse was chosen as an example to prepare ash from three different pretreatment groups (non-washing (NW), water-washing (WW), acid-washing (AW)) and two samples adding kaolin and calcite respectively. The degree of slagging was determined by measuring the ash melting point temperature with the ash melting point analyzer and observing the structural morphology of the particles by the scanning electron microscope (SEM). The GFWC method was used to synthesize the five single slagging prediction indexes, and a mathematical model for the evaluation of slagging was proposed to improve the accuracy of the evaluation results. Furthermore, the accuracy and applicability of the GFWC method for the estimation of slagging tendency of 25 kinds of biomass were tested. Compared with SI method and ternary equilibrium phase diagram, the estimation of GFWC method can avoid the uncertainty and it agreed with the SEM characteristics and ash fusibility temperatures (AFT). This study provides a new reference for biofuel slagging trend estimation based on ash composition.

Solid–Liquid–Liquid Equilibria of the System Water, Acetonitrile, and Ammonium Bicarbonate in Multiphase Reacting Systems

The salting out of acetonitrile from water in the presence of ammonium bicarbonate was studied at atmospheric pressure from 4 to 35 °C. The coexisting phases were analyzed independently with H1 nuclear magnetic resonance, ion chromatography, calorimetry, and titrations. The binodal region was described with semiempirical functions and with the UNIQUAC thermodynamic model. The critical composition at ambient temperature is given by 0.02 g/g of salt and 0.58 g/g of acetonitrile: at lower salt concentrations; this mixture is widely employed in liquid chromatography, thanks to the buffering properties of the bicarbonate. The separation of acetonitrile and water for extraction purposes, instead, is often obtained with other ammonium salts. These ternary equilibrium data can then be useful to develop extraction and analysis procedures at buffered, mildly alkaline pH. In addition, this mixture can be encountered during the acetonitrile synthesis proposed from bioethanol and bioethylene, so these multiphase equilibria govern the separation and purification of acetonitrile in specific reactors that allow the recovery of ammonium bicarbonate as a valuable byproduct. Furthermore, the solubility of this salt in alcohols and its decomposition were investigated to target its stability in multiphase reactors, extractors, and driers.

Microstructure and Properties of Electrodeposited Nanocrystalline Ni-Co-Fe Coatings.

Materials based on Ni-Co-Fe alloys, due to their excellent magnetic properties, attract great attention in nanotechnology, especially as candidates for high-density magnetic recording media and other applications from spintronic to consumer electronics. In this study, Ni-Co-Fe nanocrystalline coatings were electrodeposited from citrate-sulfate baths with the Ni2+:Co2+:Fe2+ ion concentration ratios equal to 15:1:1, 15:2:1, and 15:4:1. The effect of the composition of the bath on the morphology, microstructure, chemical composition, microhardness, and magnetic properties of the coatings was examined. Scanning (SEM) and transmission (TEM) electron microscopy, X-ray diffractometry (XRD), and energy dispersive X-ray spectroscopy (EDS) were used to study surface morphology, microstructure, chemical, and phase composition. Isothermal cross-sections of the Ni-Co-Fe ternary equilibrium system for the temperature of 50 °C and 600 °C were generated using the FactSage package. Magnetic properties were analyzed by a superconducting quantum interference device magnetometer (SQUID). All the coatings were composed of a single phase being face-centered cubic (fcc) solid solution. They were characterized by a smooth surface with globular morphology and a nanocrystalline structure of grain diameter below 30 nm. It was determined that Ni-Co-Fe coatings exhibit high hardness above 4.2 GPa. The measurements of hysteresis loops showed a significant value of magnetization saturation and small coercivity. The microstructure and properties of the obtained nanocrystalline coatings are interesting in terms of their future use in micromechanical devices (MEMS).

Ternary (liquid + liquid) equilibrium experiment and thermodynamic modeling for extraction of diethoxymethane from water with different solvents at 303.2 K under 101.3 kPa

To separate and purify diethoxymethane (DEM) from water, in 101.3 kPa and at 303.2 K, the liquid-liquid equilibria (LLE) data of water + DEM + solvents (p-xylene, isopropyl ether, ethyl acetate and isooctyl alcohol) were obtained. The ability to extract DEM from water was evaluated by distribution coefficient (D) and separation coefficient (S). The LLE data were tested by the Bachman and Hand equations with the linear coefficient was greater than 0.99. As well as correlated by the NRTL and UNIQUAC thermodynamic models with the RMSD are no greater than 0.70%.

"inversion" of ternary equilibrium system and Earth's magnetic field

"inversion" of ternary equilibrium system and Earth's magnetic field

Measurement and thermodynamic modeling of ternary (liquid + liquid) equilibria for extraction of 2,3-butanediol from aqueous solution with different solvents at T = 298.2 K, T = 308.2 K, and T = 318.2 K

Liquid − liquid equilibrium (LLE) data for the water + 2,3-butanediol (2,3-BD) + solvent (n-hexanol or iso-pentanol) ternary systems were obtained at different temperatures (298.2, 308.2, and 318.2 K) under 101.3 kPa. Distribution coefficients and separation factors were calculated accordingly. Distribution coefficients and separation factors were greater than 0.2 and 2.5, respectively, for both n-hexanol and iso-pentanol, which indicated that they were feasible to extract 2,3-BD from aqueous solution. Meanwhile, the reliability of the experimental LLE data was confirmed by both Othmer − Tobias equation and Hand equation. Lastly, the LLE data were correlated by both thermodynamic nonrandom two-liquid (NRTL) and universal quasi-chemical (UNIQUAC) models, and their binary interaction parameters were correlated from the data. In addition, topological analysis related to the Gibbs minor common tangent test was applied to validate the binary interaction parameters. Supplemental data for this article is available online at here.

《三元平衡定律》 全书完整版 (三元平衡定律:在一个系统内,两个非平衡状态趋于平衡状态的过程,就是三元平衡的过程。The law of ternary balance: In a system, the process of two non-equilibrium states tending to equilibrium is the process of ternary equilibrium.)

《三元平衡定律》 全书完整版 (三元平衡定律:在一个系统内,两个非平衡状态趋于平衡状态的过程,就是三元平衡的过程。The law of ternary balance: In a system, the process of two non-equilibrium states tending to equilibrium is the process of ternary equilibrium.)

《三元平衡定律》 全书完整版 (三元平衡定律:在一个系统内,两个非平衡状态趋于平衡状态的过程,就是三元平衡的过程。The law of ternary balance: In a system, the process of two non-equilibrium states tending to equilibrium is the process of ternary equilibrium.)

《三元平衡定律》 全书完整版 (三元平衡定律:在一个系统内,两个非平衡状态趋于平衡状态的过程,就是三元平衡的过程。The law of ternary balance: In a system, the process of two non-equilibrium states tending to equilibrium is the process of ternary equilibrium.)

《三元平衡定律》 全书完整版 (三元平衡定律:在一个系统内,两个非平衡状态趋于平衡状态的过程,就是三元平衡的过程。The law of ternary balance: In a system, the process of two non-equilibrium states tending to equilibrium is the process of ternary equilibrium.)

《三元平衡定律》 全书完整版 (三元平衡定律:在一个系统内,两个非平衡状态趋于平衡状态的过程,就是三元平衡的过程。The law of ternary balance: In a system, the process of two non-equilibrium states tending to equilibrium is the process of ternary equilibrium.)