Ternary System Research Articles

Multi-scale study on strength development, hydration behavior and phase evolution of recycled powder multi component cementitious materials

Recycled powder (RP) is considered to be a successful low-carbon alternative to ordinary Portland cement (OPC). However, the microstructure and synergistic mechanism of RP multi-component cementitious materials (RP-MCCM) after physical activation are still unclear. The purpose of this study is to study the strength development, hydration and phase structure evolution of MCCM by constructing RP-MCCM. When the content of RP after grinding activation is 30% (C70RG30), its 28 days compressive strength is increased by 7.6% on the basis of non-activation. Compared with the ternary system of RP and FA mixed with 15% (C70RG15F15), its 28 days compressive strength increased by 8.08%. After RP incorporation, the Al-OH is enhanced, the C-O and CO32- bonds peaks become narrower, and the S is evenly distributed, which is beneficial to the increase of the AFt and the CaCO3 content, but weakens the C-S-H and C-A-H phases. In the C70RG15F15 ternary system, CaCO3, Ca(OH)2, and SiO2 nanostructures are tightly bonded together without obvious faults, which improves the structural compactness and strength. RP grinding activation is mainly manifested in surface improvement, internal C-S-H activation and increase of active sites.

Atomistic molecular dynamics simulation and COSMO-SAC approach for enhanced 1,3-propanediol extraction with imidazolium-based ionic liquids.

1,3-Propanediol (1,3-PDO) is a key chemical in various industries, including pharmaceuticals and material sciences, and is projected to see significant market growth. However, the current challenges in its downstream processing, particularly in terms of cost and efficiency, highlight the need for innovative solutions. Our study delves into using ionic liquids (ILs) as a potential alternative, aiming to address these critical separation challenges more sustainably and efficiently. In this study, we utilized molecular dynamics (MD) simulations and the COSMO-SAC to examine 1,3-propanediol (1,3-PDO) extraction using four imidazolium-based ionic liquids with 1-butyl-3-methylimidazolium [Bmim] cation and with different anions bis(pentafluoroethanesulfonyl)imide [NPF2]-, bis(trifluoromethylsulfonyl)imide [NTF2]-, thiocyanate [SCN]-, and trifluoromethanesulfonate [TFO]-. Molecular dynamics simulations, incorporating analysis of radial distribution functions (RDF) and spatial distribution functions (SDF), revealed that [Bmim][SCN] and [Bmim][TFO] exhibit enhanced interactions with 1,3-PDO. Notably, [Bmim][SCN] formed the most hydrogen bonds, averaging 1.639 per molecule, due to its coordinating [SCN]- anion. This was in contrast to the fewer hydrogen bonds formed by non-coordinating anions in [Bmim][NPF2] and [Bmim][NTF2]. In ternary systems, [Bmim][SCN] and [Bmim][TFO] demonstrated superior selectivity for 1,3-PDO extraction compared to the other ionic liquids, with selectivity values around 29. These findings, supported by COSMO-SAC predictive modeling, highlight the potential of [Bmim][SCN] as a promising candidate for 1,3-PDO extraction, emphasizing the importance of anion selection in optimizing ionic liquid properties for this application. In our study, we employed MD simulations, incorporating the OPLS-AA force field, and COSMO-SAC to investigate the extraction of 1,3-PDO using imidazolium-based ionic liquids: [Bmim][NTF2], [Bmim][NPF2], [Bmim][SCN], and [Bmim][TFO]. The MD simulations were conducted using LAMMPS software, focusing on elucidating the RDF, SDF, and hydrogen bonding. Analysis of the distribution coefficient (β) and selectivity (S) for the ternary mixture was also conducted. These aspects of the simulation were analyzed using TRAVIS and VMD software. Additionally, the COSMO-SAC model was employed to determine the activity coefficients of 1,3-PDO in the ionic liquids, with molecular optimization conducted using Gaussian16 and sigma profile calculations performed using COSMO-SAC.

Vacancy-Defect Ternary Topological Insulators Bi2Se2Te Encapsulated in Mesoporous Carbon Spheres for High Performance Sodium Ion Batteries and Hybrid Capacitors.

Ternary topological insulators have attracted worldwide attention because of their broad application prospects in fields such as magnetism, optics, electronics, and quantum computing. However, their potential and electrochemical mechanisms in sodium ion batteries (SIBs) and hybrid capacitors (SIHCs) have not been fully studied. Herein, a composite material comprising vacancy-defects ternary topological insulator Bi2Se2Te encapsulated in mesoporous carbon spheres (Bi2Se2Te@C) is designed. Bi2Se2Te with ample vacancy-defects has a wide interlayer spacing to enable frequent insertion/extraction of Na+ and boost reaction kinetics within the electrode. Meanwhile, the Bi2Se2Te@C with optimized yolk-shell structure can buffer the volume variation without breaking the outer protective carbon shell, ensuring structural stability and integrity. As expected, the Bi2Se2Te@C electrode delivers high reversible capacity and excellent rate capability in half SIB cells. Various electrochemical analyses and theoretical calculations manifest that Bi2Se2Te@C anode confirms the synergistic effect of ternary chalcogenide systems and suitable void space yolk-shell structure. Consequently, the full cells of SIB and SIHC coupled with Bi2Se2Te@C anode exhibit good performance and high energy/power density, indicating its widespread practical applications. This design is expected to offer a reliable strategy for further exploring advanced topological insulators in Na+-based storage systems.

Experimental Investigation of Phase Equilibria in the Al–Mo–Hf Ternary System at 400 °C and 600 °C

This study investigates the phase equilibria of the Al-Mo-Hf ternary system at 400 °C and 600 °C using X-ray diffraction (XRD) and electron probe microanalysis (EPMA/WDS) techniques. Seven three-phase and five two-phase regions were identified at 400 °C, while eight three-phase and four two-phase regions were identified at 600 °C. Despite variations in the solid solubility ranges of certain compounds, the distribution of phase zones in the isothermal cross-section remained consistent at both temperatures. Using the experimental results and logical deductions, isothermal cross-sections were constructed for the Al-Mo-Hf ternary system at 600 °C and 400 °C.

Investigation of structural, thermo–electrical, and morphological features of the (Bi2O3)1–x–y (Tm2O3)x (Yb2O3)y ternary systems for intermediate temperatures

In this paper, the (Bi2O3)1–x–y (Tm2O3)x (Yb2O3)y ternary systems were successfully synthesized by the solid–state reaction method under air conditions. All powder compositions were then heat treated for 100 h at 750 °C to allow for partial substitution of dopant cations, Tm3+ and Yb3+, between host Bi3+ cations. Characterizations of fabricated compositions were carried out by XRD, TG and DTA, FPPT, and FE–SEM techniques. Stacked XRD patterns verified that all compositions included solely single–phase peaks, with the exception of Bi0.92Tm0.04Yb0.04O1.5–δ and Bi0.88Tm0.04Yb0.08O1.5–δ, whose patterns suggested mixed phases. The DTA curves, depending on temperature, detected the endothermic peaks at around 600 °C, implying that an order–disorder transition occurs in the anion sublattice of the doped crystal. At 700 °C, the conductivity of the Bi0.88Tm0.08Yb0.04O1.5–δ system was found to be 0.432 S/cm, surpassing the conductivity of a single–doped (Bi2O3)0.80 (Er2O3)0.20 system, which had a value of 0.37 S/cm at the same temperature.

Bulk Free Radical Terpolymerization of Butyl Acrylate, 2-Methylene-1,3-Dioxepane and Vinyl Acetate: Terpolymer Reactivity Ratio Estimation

This investigation introduces the first estimation of ternary reactivity ratios for a butyl acrylate (BA), 2-methylene-1,3-dioxepane (MDO), and vinyl acetate (VAc) system at 50 °C, with an aim to develop biodegradable pressure-sensitive adhesives (PSAs). In this study, we applied the error-in-variables model (EVM) to estimate reactivity ratios. The ternary reactivity ratios were found to be r12 = 0.417, r21 = 0.071, r13 = 4.459, r31 = 0.198, r23 = 0.260, and r32 = 55.339 (BA/MDO/VAc 1/2/3), contrasting with their binary counterparts, which are significantly different, indicating the critical need for ternary system analysis to accurately model multicomponent polymerization systems. Through the application of a recast Alfrey–Goldfinger model, this investigation predicts the terpolymer’s instantaneous and cumulative compositions at various conversion levels, based on the ternary reactivity ratios. These predictions not only provide crucial insights into the incorporation of MDO across different initial feed compositions but also offer estimates of the final terpolymer compositions and distributions, underscoring their potential in designing compostable or degradable polymers.

Insights into optoelectronic, thermodynamic, and thermoelectric properties of novel GePtCh (Ch = S, Se, Te) semiconductors: first-principles perspective

Ternary chalcogenides are often studied for their remarkable heat resistance and flexible optical properties. We used density functional theory and examine complicated connections between the various physical features of the exclusive GePtCh (Ch = S, Se, and Te) ternary chalcogenides. The valence band is formed by the hybridization of the Ge-s/p/d, Pt-s/p/d, S-p, Se-p, and Te-p orbitals in the energy range of −6.0 eV to 0 eV. The materials under consideration are confirmed as indirect bandgap materials with estimated energy gaps of 1.29 eV, 0.86 eV, and 0.48 eV, respectively. By substituting Se and Te for S reduced the bandgap in these materials. The complex dielectric function’s components, absorption coefficients, real optical conductivity, energy loss functions, refractive index, reflectivity, and extinction coefficient, are studied and examined to identify their potential use in optoelectronic applications. The thermodynamic parameters of these ternary systems are calculated by employing the quasi-harmonic Debye model. The materials are suitable for thermoelectric devices, as evidenced by their considerable and outstanding thermoelectric features. The GePtTe possessed the highest absorption, indicating that it is a suitable material for the use in optoelectronic applications.

STUDY OF SOLUBILITY PROPERTIES OF COMPONENTS IN ACETATE UREA - TRIETHANOLAMINE - WATER SYSTEM

In this work, in order to synthesize new physiologically active substances, the solubility properties of the components in the acetate urea triethanolamine water ternary system were studied by observational polythermal method at a wide range of concentration and a temperature range from -43°C to 18°C. The solubility diagram of the studied system was constructed and the crystallization areas of all substances acetateurea, triethanolamine, ice and the new compound С3Н8O3N2∙N(C2H4OH)3 acetate ureatriethanolammonium were separated. The composition of the new substance С3Н8O3N2∙N(C2H4OH)3 was determined using the chemical analysis method. In order to determine optimal conditions for the synthesis of С3Н8O3N2∙N(C2H4OH)3 acetate ureatriethanolammonium, which has a new physiologically active property, the rheological properties of the solution were studied by adding triethanolamine to 60, 70 and 80 % acetateurea. A “composition-property” diagram was constructed based on the rheological properties of the studied system, the рH indicator, the density and viscosity of the solution, and the refractive index. The optimal conditions for the synthesis of the new substance С3Н8O3N2∙N(C2H4OH)3 acetate ureatriethanolammonium, obtained by the ratio of components, were determined by adding triethanolamine to a 60 % acetate urea solution.

EXPERIMENTAL STUDY OF THE PHASE EQUILIBRIA IN THE SnTe–Sb2Te3–Te SYSTEM

Phase equilibria of the SnTe–Sb2Te3–Te portion of the Sn–Sb–Te ternary system have been experimentally investigated using differential thermal analysis (DTA), powder X-ray diffraction (XRD), and microstructural analysis methods. Based on the measured experimental results and literature information, isothermal sections at 500 K, liquidus surface projection, and several vertical sections of the phase diagram were plotted. The 500 K phase diagram of this system consists of 2 single-phase regions, 2 two-phase regions, and 3 three-phase regions. The liquidus surface projection is represented by the primary crystallization fields of 5 phases. The primary crystallization fields of all phases, the types, and coordinates of non- and monovariant equilibria were determined. Obtained experimental data can be valuable input for design for Sn–Sb–Te-based alloys

Bonding structure and dry etching characteristics in amorphous B–C–N films for hardmask applications

The etch selectivity of the hardmask layer in lithography process for semiconductor chip manufacturing is being continually improved through the utilization of single-element introduction in amorphous carbon (a-C) matrix. Because the exploration of ternary hardmask systems is lacking, we analyzed the bonding structure and dry etching characteristics of a hardmask composed of a ternary system by combining Boron (B) and Nitrogen (N), which are widely used in single-element addition in a-C films. Amorphous B–C–N (a-BCN) hardmasks were obtained by adjusting the N content in an amorphous boron-carbon film using the DC sputter process. The differences in N content within the a-BCN hardmask before and after dry etching were characterized through X-ray reflectometry (XRR) and X-ray photoelectron spectroscopy (XPS) analyses. Consequently, an increase in the ratio of B–N and C–N bonds and a decrease in film density were observed in the pre-etched film. Furthermore, we identified that etch selectivity is related to changes in B–C bonds and C–C sp2 bonds in the post-etched residual film. Additionally, density functional theory (DFT) calculations confirmed an increase in the binding energy between C atoms within the film and etchant, F, influenced by N within the film. This revealed that N in ternary systems not only deteriorates physical density, as known from previous binary hardmask research, but also chemically promotes etch reactions. In our paper, we elucidate the aspects regarding the relationship between the etchant F and C that should be considered when designing ternary hardmask systems.

Study of Activation Energy for Viscous Flow of Mixtures as a Measure of Dilution Efficiency for Heavy Oil-Diluent Systems

Study of Activation Energy for Viscous Flow of Mixtures as a Measure of Dilution Efficiency for Heavy Oil-Diluent Systems

Phase equilibria of the Na2O‐TiO2‐SiO2 system between 900 and 1600°C in air

AbstractThe Na2O‐SiO2‐TiO2 system is important for the glass, ceramic, and metallurgical industries. Its features provide information on the composition and melting temperature to be utilized during the production of glass and ceramic and during the processing of TiO2‐bearing material in the metallurgical industry. The liquidus temperatures between 900 and 1600°C in the ternary system at saturation of solid SiO2, TiO2, Na2Ti6O13, Na2SiTiO5, and Na2Ti3O7 were measured using the equilibration‐quenching energy‐dispersive X‐ray spectroscopy/Electron Probe Microanalyzer technique. A wide range of liquidus compositions were obtained with Na2O between 0 and 41.7 mol% in the SiO2‐ and TiO2‐rich regions. The present study provides liquidus data at 1500 and 1600°C for the first time. Liquidus temperatures at various double saturations were also obtained in the present investigation to determine univariant lines in the phase diagram. The present experimental data were compared with previous investigations and computed phase diagrams. The data obtained in the present investigation can be employed to optimize the thermodynamic properties and phase diagrams of the Na2O‐SiO2‐TiO2 system.

Calculations of solubilities of pure noble gases and He–CO2/CH4/N2 gas mixtures in aqueous solutions with accurate thermodynamic models

Determining solubilities of pure noble gases and He–CO2/CH4/N2 gas mixtures in aqueous solutions is essential for various applications of noble gases in geological processes and for understanding the migration and accumulation of helium. This study developed two thermodynamic models for calculations of solubilities of five pure noble gases (i.e. He, Ne, Ar, Kr, and Xe) and He–CO2/CH4/N2 gas mixtures in water and in aqueous NaCl solution. The first model is constructed by extending the improved SAFT-LJ equation of state (EOS) to five binary H2O-noble gas systems and four ternary systems (i.e. H2O–He–NaCl, H2O–He–CO2, H2O–He–CH4, and H2O–He–N2). Both the non-ideality of aqueous phase and that of vapor phase of these systems were described using the improved SAFT-LJ EOS (φ-φ model). The second model is developed by modifying the gas solubility model proposed by Duan and his coworkers (one type of γ-φ model). The Pitzer theory was used to describe the non-ideality of aqueous phase and the improved SAFT-LJ EOS was used to describe the non-ideality of vapor phase. Both binary adjustable parameters of the improved SAFT-LJ EOS and parameters of the modified solubility model for pure gas were evaluated from experimental solubility data for pure gas. Both models are predictive for solubilities of gas mixtures since there is no need to evaluate their parameters from solubility data of gas mixtures.Comparisons of calculations of two models with experimental data show that both models can well represent solubilities and Henry's coefficients of five noble gases in pure water, as well as the solubility of He in aqueous NaCl solutions over a wide P-T range (273–600 K, 1–2000 bar for the solubility of He in water). The absolute average deviation of the improved SAFT-LJ EOS from experimental solubility data for five noble gases in pure water is 3.14% and that of the modified solubility model is 2.21%. Predictions of the improved SAFT-LJ EOS for Henry's coefficients for He in the He–CO2–H2O system are consistent with available experimental data. According to predictions of the improved SAFT-LJ EOS, Henry's coefficient for He in the He–CO2–H2O system is always lower than that in the He–H2O system at the same depth. Within 0–5 km depth, He solubility of He–CO2 gas mixture is much greater than that of pure He at the same depth and He partial pressure, He solubility of He–N2 mixture is a little greater than that of pure He, and He solubility of He–CH4 mixture is between that of He–CO2 mixture and that of He–N2 mixture. A computer program for calculations of solubilities of pure noble gases and He–CO2/CH4/N2 gas mixtures in pure water and in aqueous NaCl solutions can be obtained from the corresponding author via email.

Effect of hydrophobic modification of chitin nanocrystals on role as anti-nucleator in the crystallization of poly(ε-caprolactone)/polylactide blend

Biodegradable polymer blends filled with rod-like polysaccharide nanocrystals have attracted much attention because each component in this type of ternary composites is biodegradable, and the final properties are more easily tailored comparing to those of binary composites. In this work, chitin nanocrystals (ChNCs) were used as nanofiller for the biodegradable poly(ε-caprolactone) (PCL)/polylactide (PLA) immiscible blend to prepare ternary composites for a crystallization study. The results revealed that the crystallization behavior of PCL/PLA blend matrices strongly depended on the surface properties of ChNCs. Non-modified ChNCs and modified ChNCs played completely different roles during crystallization of the ternary systems: the former was inert filler, while the latter acted as anti-nucleator to the PCL phase. This alteration was resulted from the improved ChNC-PCL affinity after modification of ChNCs, which was due to the ‘interfacial dilution effect’ and the preferential dispersion of ChNCs. This work presents a unique perspective on the nucleation role of ChNCs in the crystallization of immiscible PCL/PLA blends, and opens up a new application scenario for ChNCs as anti-nucleator.

Modified Composite Biodegradable Mulch for Crop Growth and Sustainable Agriculture.

Using biodegradable films as a substitute for conventional polyolefin films has emerged as a crucial technology to combat agricultural white pollution. To address the shortcomings in the tensile strength, water vapor barrier properties, and degradation period of PBAT-based biodegradable films, this investigation aimed to create a composite film that could improve the diverse properties of PBAT films. To achieve this, a PBAT/PLA-PPC-PTLA ternary blend system was introduced in the study. The system effectively fused PBAT with PLA and PPC, as evidenced by electron microscopy tests showing no apparent defects on the surface and cross-section of the blended film. The developed ternary blend system resulted in a 58.62% improvement in tensile strength, a 70.33% enhancement in water vapor barrier properties, and a 30-day extension of the functional period compared to pure PBAT biodegradable films. Field experiments on corn crops demonstrated that the modified biodegradable film is more suitable for agricultural production, as it improved thermal insulation and moisture retention, leading to a 5.45% increase in corn yield, approaching the yield of traditional polyolefin films.

Solid–Liquid Phase Equilibria of the Aqueous Ternary System Containing Lithium Borate and Calcium Borate at T = (298.2, 323.2, and 348.2 K)

Solid–Liquid Phase Equilibria of the Aqueous Ternary System Containing Lithium Borate and Calcium Borate at <i>T</i> = (298.2, 323.2, and 348.2 K)

Phase behaviour and internal mechanism of action of two solvents for the separation of butanol isomers from industrial wastewater

Industrial wastewater usually contains large amounts of butanols which form azeotropic mixtures with water. Efficiently and cleanly separating these azeotropes while saving energy is an urgent problem to solve. This study used two types of solvents to measure the ternary liquid-liquid equilibrium (LLE) data for extracting n-butanol, sec-butanol, and tert-butanol from water at 298.2 K and 101.3 kPa. The obtained data was correlated with NRTL and UNIQUAC models to obtain relevant binary interaction parameters. The reliability of the binary interaction parameters was verified using a Gibbs energy topology-based mixture surface analysis method. The root mean square deviations of the two models were less than 0.0061 and 0.0072, respectively, indicating that both the NRTL and UNIQUAC models could correlate the experimental data well. The extraction performance was evaluated using the distribution coefficient (D) and the separation factor (S). Isopentyl acetate showed better extraction performance, and the differences in the molecular structures of butanols also showed regularity during the extraction process. Combined with quantum chemistry calculations, the hydrogen bond donors and acceptors between six ternary systems were analyzed using the COSMO-SAC method. The intermolecular interaction energies were calculated using the Dmol3 module. Finally, through IGMH and AIM analysis, it was proved that the difference in hydrogen bond strength between isopentyl acetate/ethyl acetate and butanols with different molecular structures is the reason for this difference. This study provides basic data and parameters for the design of butanols extraction processes through a combination of experiments and quantum chemistry calculations.

Understanding adsorption mechanisms and metal ion selectivity of superparamagnetic beads with mesoporous CMK-3 carbon and commercial activated carbon

This study investigates, the adsorption capacities of synthesized magnetic hybrid beads containing ordered mesoporous carbon (CMK-3) and commercial activated carbon (commercial AC) for Cd (II), Ni (II), and Hg (II) ions adsorption in single and ternary systems. The order of maximum adsorption capacity was Cd (II) > Ni (II) > Hg (II) in both beads and systems. L13 beads containing CMK-3 exhibit superior adsorption efficiency compared to L3 beads with commercial AC, attributed to the large surface area, enhanced accessibility to adsorption sites, and the presence of O=C bonds, as well as other elements such as F−. Adsorption of all metal ions was described by Freundlich isotherm in L3 beads in both systems, meanwhile in L13 beads, Langmuir and Freundlich models described adsorption differently in both systems and among metal ions, indicating a more complex process. According to the reported maximum adsorption capacity values, L3 beads exhibit a greater affinity for Hg (II) ions, while L13 beads show a higher affinity for Cd (II) and Ni (II) ions. Adsorption in both beads occurred through several mechanisms involving surface complexation, ion-exchange, precipitation, physical and chemical processes. These findings highlight the importance of material design in optimizing adsorption performance for environmental applications, with potential for further enhancement of adsorption capacities and selectivities through future research.

Thermodynamic Modeling of the Au-Ge-X (X = In, Sb, Si, Zn) Ternary Systems.

In this study, the CALPHAD approach was employed to model the thermodynamics of the Au-Ge-X (X = In, Sb, Si, Zn) ternary systems, leveraging experimental phase equilibria data and previous assessments of related binary subsystems. The solution phases were modeled as substitutional solutions, and their excess Gibbs energies were expressed using the Redlich-Kister polynomial. Owing to the unavailability of experimental data, the solubility of the third elements in the Au-In, Au-Sb, and Au-Zn binary intermetallic compounds was excluded from consideration. Additionally, stable ternary intermetallic compounds were not reported in the literature and, thus, were not taken into account in the present thermodynamic calculations. Calculations of liquidus projections, isothermal sections, and vertical sections for these ternary systems have been performed, aligning with existing experimental findings. These thermodynamic parameters form a vital basis for creating a comprehensive thermodynamic database for Au-Ge-based alloys, which is essential for the design and development of new high-temperature Pb-free solders.

Ternary Polymer Solar Cells: Impact of Non-Fullerene Acceptors on Optical and Morphological Properties

Ternary organic solar cells contain a single three-component photoactive layer with a wide absorption window, achieved without the need for multiple stacking. However, adding a third component into a well-known binary blend can influence the energetics, optical window, charge carrier transport, crystalline order and conversion efficiency. In the form of binary blends, the low-bandgap regioregular polymer donor poly(3-hexylthiophene-2,5-diyl), known as P3HT, is combined with the acceptor PC61BM, an inexpensive fullerene derivative. Two different non-fullerene acceptors (ITIC and eh-IDTBR) are added to this binary blend to form ternary blends. A systematic comparison between binary and ternary systems was carried out as a function of the thermal annealing temperature of organic layers (100 °C and 140 °C). The power conversion efficiency (PCE) is improved due to increased fill factor (FF) and open-circuit voltage (Voc) for thermal-annealed ternary blends at 140 °C. The transport properties of electrons and holes were investigated in binary and ternary blends following a Space-Charge-Limited Current (SCLC) protocol. A favorable balanced hole–electron mobility is obtained through the incorporation of either ITIC or eh-IDTBR. The charge transport behavior is correlated with the bulk heterojunction (BHJ) morphology deduced from atomic force microscopy (AFM), contact water angle (CWA) measurement and 2D grazing-incidence X-ray diffractometry (2D-GIXRD).