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• Terahertz Continuous Wave spectroscopy (THz-CW) as a novel approach in the Cultural Heritage field. • First characterization of atacamite and antlerite in the THz spectral range. • Identification of pure pigments in binary mixtures. • Retrieval of the relative concentrations in the mixture. In this work, the optical properties of atacamite, antlerite and azurite are characterized for the first time by exploiting a high-resolution coherent THz-CW spectrometer in the spectral range 0.1–2.8 THz adopting transmission configuration; the spectral response of atacamite and antlerite is reported for the first time in literature in this frequency range. The absorption spectra of the two copper-based pigments showed the presence of distinct absorption peaks defining their fingerprints. In particular, atacamite presents a peak centered at 2.45 THz and antlerite presents two spectral fingerprints centered at 1.77 and 2.52 THz; the retrieved average refractive index is 1.19 and 1.29, respectively. The absorption spectrum of azurite is in good agreement with previous works in the far infrared region and presents two sharp peaks centered at 1.83 and 2.23 THz with an average value of the refractive index of 1.65. Furthermore, by means of the same technique, it is possible to discriminate and quantify pure components in binary mixtures. This result is of great interest for the identification of pigments and metallic corrosion products, and it demonstrates that THz-CW spectroscopy can open the way to an innovative approach for the Cultural Heritage field. [ABSTRACT FROM AUTHOR]

One of the critical steps in the root crop harvesting process is screening tubers from soil. However, low screening efficiency seriously hinders the rapid development of the root crop industry. Clarifying the tuber-soil mixture separation behaviour and establishing the connection between vibration, airflow parameters, and separation index (SI) is critical to increasing screening efficiency. Corydalis Yanhusuo is employed as the research object, and the three-dimensional scale distribution and mechanical properties of tubers and soil particles are first counted. Then, a vibration and airflow coupling separation model of the tuber-soil mixture was constructed using the computational fluid dynamics and discrete element method (CFD-DEM) coupling method, and the physical parameters in the model were calibrated. A new method for calculating the SI is proposed. The relationship between vibration amplitude, frequency, airflow velocity, SI , and separation velocity was analysed. Simultaneously, the porosity change in the particle group during the separation process was investigated, and the relationship between vibration, frequency, and airflow velocity on the separation dynamics of binary mixtures was revealed by utilising data visualisation and frequency domain analysis. The platform for the vibration and airflow separation physical test was built. The separation behaviour of mixed particles in various parameters was discussed, as was the feasibility and accuracy of the numerical simulation results. The results of this study can provide theoretical support for the efficient screening of tuber-soil mixtures and further promote the rapid development of the root industry. [Display omitted] • The separation mechanism of binary mixtures with similar size distribution. • A new calculation method for the separation index. • Analysis of frequency domain of porosity change of particle group. • The quadratic interactive model of separation velocity. [ABSTRACT FROM AUTHOR]

In this report, different extracts from the aerial parts of Ammi visnaga (L.), e.g., flowers, leaves, and stems were prepared using water, methanol, and ethanol. To optimize the extraction process, the design of mixtures was carried out using different extracting solvents and their combinations. The special cubic model explained the variance of the TPC and the antioxidant activity of the extracts at a level of R2 > 95%. In general, the analysis of the model-derived response surfaces revealed that in binary mixtures (50% ethanol + 50% methanol), the yielded values of phenolic compounds and the antioxidant activity increase with the water proportion of different prepared mixtures. The ability of the quaternary mixture to extract the phenolic compounds was also positively and significantly influenced by the water content, creating a mild polar medium for the extraction of phenolic compounds. The phenolic profile of different extracts under study revealed the presence of a cocktail of active ingredients, including chlorogenic acid, caffeic acid, rutin, p-coumaric acid, etc. especially the flower extract of A. visnaga (L.). [ABSTRACT FROM AUTHOR]

The size dependence of the surface tension of critical bubbles in a superheated (stretched) Lennard–Jones solution with complete solubility of the components is considered. Two approaches are used to determine this dependence. The first one is based on the van der Waals gradient theory, and the second one is based on molecular dynamic simulation results of nucleation in a solution. It is established that, unlike in a one-component liquid, where the surface tension of the equilibrium bubble is less than that for the flat interface, in solution, it can exceed the flat limit. The ranges of temperatures, pressures, and mixture compositions, where this effect occurs, are determined. The asymptotic behavior of the surface tension of vapor phase nuclei within the limits of zero and infinitely large curvature of the dividing surface is analyzed. [ABSTRACT FROM AUTHOR]

The Boltzmann kinetic theory for a model of a confined quasi-two dimensional granular mixture derived previously [Garzó et al., "Navier–Stokes transport coefficients for a model of a confined quasi-two dimensional granular binary mixture," Phys. Fluids 33, 023310 (2021)] is considered further to analyze two different problems. First, a linear stability analysis of the hydrodynamic equations with respect to the homogeneous steady state (HSS) is carried out to identify the conditions for stability as functions of the wave vector, the coefficients of restitution, and the parameters of the mixture. The analysis, which is based on the results obtained by solving the Boltzmann equation by means of the Chapman–Enskog method to first order in spatial gradients, takes into account the (nonlinear) dependence of the transport coefficients and the cooling rate on the coefficients of restitution and applies in principle to arbitrary values of the concentration, and the mass and diameter ratios. In contrast to the results obtained in the conventional inelastic hard sphere (IHS) model, the results show that all the hydrodynamic modes are stable so that the HSS is linearly stable with respect to long enough wavelength excitations. On the other hand, this conclusion agrees with previous stability analysis performed in earlier studies for monocomponent granular gases. As a second application, segregation induced by both a thermal gradient and gravity is studied. A segregation criterion based on the dependence of the thermal diffusion factor Λ on the parameter space of the mixture is derived. In the absence of gravity, the results indicate that Λ is always positive, and hence, the larger particles tend to accumulate near the cold plate. However, when gravity is present, our results show the transition between Λ > 0 (larger particles tend to move toward the cold plate) to Λ < 0 (larger particles tend to move toward the hot plate) by varying the parameters of the system (masses, sizes, composition, and coefficients of restitution). Comparison with previous results derived from the IHS model is carried out. [ABSTRACT FROM AUTHOR]

In this study, the solvatochromic behavior of Methyl orange was studied visible spectrophotometrically in seven aqueous binary systems from water with methanol, ethanol, propanol, DMF, DMSO, acetone and dioxane solvents. The spectral data was interpreted in terms of solute-solvent and solvent-solvent interactions. The deviation from linearity in the plots of νmax versus x2 due to preferential solvation of the Methyl orange by one component of the mixed solvent and due to solvent microheterogeneity. The preferential solvation parameters local mole fraction X2L, solvation index δs2 and exchange constant K12 were evaluated. The preference of solute to be solvated by one of the solvating species relative to others was explained. All values of K12 were less than unity that indicates the preferential solvation of Methyl orange by water, except in case the water-propanol mixture where K12 was higher than unity. The preferential solvation index δs2 values were calculated and interpreted for each binary mixture. The magnitude of preferential solvation index was highest in water-DMSO mixtures than in the all other solvent mixtures. The energy of electronic transition in maximum absorption (ET) was calculated in each binary mixture. The extent and importance of each solute-solvent interactions to ET were analyzed by the linear solvation energy relationships using the Kamlet-Taft strategy. [ABSTRACT FROM AUTHOR]

Context: MOFs are promising candidates for the capture of H2S and CO2 from raw biogas. The presence of H2S residues in natural gas pipelines can cause corrosive damage and reduce energy efficiency. H2S capture from biogas presents several challenges due to its high toxicity and its corrosiveness. Microporous MOFs incorporating Lewis basic sites have demonstrated efficient capture of small and polar gas molecules such as CO2 and H2S from gas binary mixtures. In the quest to design and investigate functional materials to support the energy transition, specifically for the purification of RNG gas, we theoretically investigated the potential of s-heptazine-based IRH-1 for H2S capture from CH4 mixtures. IRH-1 exhibited significantly higher adsorption capacities for H2S (2.60 mmol/g) and CO2 (2.68 mmol/g) compared to CH4 (0.98 mmol/g) at 100 kPa and 298 K simulated by GCMC. All computed average energies for H2S were below 20 kJ/mol, indicating an exothermic physisorption behavior within the pores of IRH-1. IAST revealed remarkable H2S selectivity of IRH-1 for CH4/H2S binary mixtures at 5%, 10%, 15%, and 20% of H2S at 100 kPa. Methods: GCMC simulations were performed with the BIOVIA Materials Studio 5.0 package using LJ potentials and UFF parameters to investigate the adsorption of pure H2S gas in the IRH-1 material. The IAST method was used to predict the adsorption behavior of H2S in different H2S/CH4 gas mixtures. The IAST calculations were performed using the Python package pyIAST, which allows the prediction of adsorption isotherms for mixed gases based on the adsorption isotherms for pure gases by numerical integration of the Gibbs adsorption approach. [ABSTRACT FROM AUTHOR]

The main purpose of this research was to evaluate the mass/volume percentage (%m/v) solubility of acetaminophen (ACP) in {ethanol (EtOH) (1) + propylene glycol (PG) (2) + water (3)} mixtures from 20.0 to 40.0 °C to expand the solubility database of this drug in mixed pharmaceutical solvents useful for designing high concentrated liquid products including injectable solutions. This is because ACP is an analgesic drug widely used available for oral administration as tablets or solutions. Besides, as injectable products, it is only available for perfusion in as 1 g in 100 mL (1.0%m/v). However, it is not available as 5 mL ampules for supplying doses of 500 mg. As demonstrated in this research some cosolvent mixtures allow ACP concentrations higher than 10.0%m/v, for instance the aqueous ternary mixture with 20% w/w of ethanol and 30% w/w of PG, among other possible mixtures. Flask shake method and UV–vis spectrophotometry were used for ACP solubility determinations at different temperatures. ACP solubility results are presented as Cartesian and triangular solubility profiles. ACP solubility increases with temperature arising and the cosolvent proportion in the mixtures. Maximum %m/v ACP solubility value is observed in the aqueous ethanol binary mixture of w1 = 0.80 at all temperatures being 21.18% at 25.0 °C. All the solubility values were well correlated using the Jouyban-Acree model obtaining mean percentage deviations of 3.8% (N = 330). In this way, %m/v equilibrium solubility of ACP in {EtOH + PG + water} mixtures has been studied and correlated at several temperatures as contribution to preformulation studies of injectable homogeneous liquid pharmaceutical dosage forms. [ABSTRACT FROM AUTHOR]

The pressure effect is investigated regarding the solid – liquid equilibria (SLE) in n-alkanes. Using the Landau phenomenological model, the pressure dependences of the thermodynamic functions are predicted and the phase diagrams are constructed for the solid – liquid transitions in the binary mixtures of n-alkanes. The experimental data from the literature are used for the phase diagrams in the mixtures. Our fits for the phase diagrams are reasonably good. Regarding the cubic dependence of the concentration (T-X, P-X) and the linear dependence of the pressure (P-T) on the temperature, our results show that the n-tridecane is distinguished from the other mixtures due to its lowest freezing temperature (T1=291.08 K) and correspondingly higher concentration (x1=0.1982). It is found that the divergence behaviour of the heat capacity (C) with the critical exponent 1/2 from the extended mean field model is in particular more apparent at the room temperature (293.15 K) at various pressures for the solid – liquid transition. This is accompanied with the pressure dependences of the order parameter, susceptibility, entropy and enthalpy for those mixtures as studied here. [ABSTRACT FROM AUTHOR]

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Acoustic focusing of particle flow in microfluidics has been shown to be an efficient tool for particle separation for various chemical and biomedical applications. The mechanism behind the method is the selective effect of the acoustic radiation force on distinct particles. In this way, they can be selectively focused and separated. The technique can also be applied under stationary conditions, i.e., in the absence of fluid flows. In this study, the manipulation of self-propelled particles, such as Janus particles, in an acoustofluidic setup was investigated. In experiments with self-propelled Janus particles and passive beads, we explored the interplay between self-propulsion and the acoustic radiation force. Our results demonstrated unusual and potentially useful effects such as selective trapping, escape, and assisted escape in binary mixtures of active and passive particles. We also analyzed various aspects related to the behavior of Janus particles in acoustic traps in the presence and absence of flows. [ABSTRACT FROM AUTHOR]

A mathematical analysis is performed for a system consisting of two coupled Cahn-Hilliard equations. These equations incorporate a diffusional mobility that depends on concentration. This modeling approach is often used to describe the process of phase separation in a thin layer of a binary liquid mixture covering a substrate, particularly when one of the components wets the substrate. The analysis establishes the existence of a weak formulation for this problem, which is supported by the use of a Lyapunov functional. Additionally, the analysis provides insights into the regularity properties of the weak formulation. [ABSTRACT FROM AUTHOR]

Analyte migration order is a major aspect in all migration-based analytical separations methods. Presented here is the manipulation of the migration order of microparticles in an insulator-based electrokinetic separation. Three distinct particle mixtures were studied: a binary mixture of particles with similar electrical charge and different sizes, and two tertiary mixtures of particles of distinct sizes. Each one of the particle mixtures was separated twice, the first separation was performed under low voltage (linear electrokinetic regime) and the second separation was performed under high voltage (nonlinear electrokinetic regime). Linear electrophoresis, which discriminates particles by charge, is the dominant electrokinetic effect in the linear regime; while nonlinear electrophoresis, which discriminates particles by size and shape, is the dominant electrokinetic effect in the nonlinear regime. The separation results obtained with the three particle mixtures illustrated that particle elution order can be changed by switching from the linear electrokinetic regime to the nonlinear electrokinetic regime. Also, in all cases, better separation performances in terms of separation resolution (Rs) were obtained by employing the nonlinear electrokinetic regime allowing nonlinear electrophoresis to be the discriminatory electrokinetic mechanism. These findings could be applied to analyze complex samples containing bioparticles of interest within the micron size range. This is the first report where particle elution order is altered in an iEK system. [ABSTRACT FROM AUTHOR]

In this paper we study the short order of liquids using Voronoi entropy (SVor), computed using Voronoi Polyhedra (VP) tessellations. Voronoi tessellations partition a plane with n seeds into polyhedrons, in which each polyhedron has exactly one seed and every location within a given polyhedron is nearest to its generating seed, rather than to any other seed. The distribution of these VP is used to determine the Voronoi entropy (SVor), which shares similarities with the Shannon measure of information (H). Such studies, however, have been largely restricted to two-dimensional analysis. In this study SVor is used to quantify the orderliness of the three-dimensional structures of hydrogen-bonded systems (water, methanol, ethanol, and 1-propanol), as well as binary mixtures (methanol-ethanol, methanol-1-propanol, and ethanol-1-propanol) through molecular dynamics simulations. SVor is calculated for the VP considering all atom types and oxygen atoms to exclusively study the hydrogen bonds. The SVor for all atoms shows that the smaller molecules have a more ordered structure than the larger ones whereas the SVor calculated considering only oxygen atoms decreases as the alkyl chain length of the molecules increases indicating the smaller molecules have more ways to form hydrogen bonds than the larger ones. SVor calculated for binary mixtures for varying concentrations shows a similar trend.

Surface wetting phenomena impact chemistry, physics, biology, and engineering. The wetting behaviors of partially miscible binary liquid systems are especially complex. Here, we report evidence of universal behavior in the divergence of wetting layer growth at liquid–vapor interfaces of the cyclohexane + aniline, hexane + o-toluidine, and methanol + carbon disulfide systems. Layer growth on the micron scale was followed using visible light scattering from stirred samples. The layer thicknesses were found to diverge with decreasing temperature when coexistence was approached from the one-phase region, but only for solutions richer in the higher density/higher surface tension component. The onset of divergence was <1 K above the bulk coexistence temperature; nearer the critical composition, the onset temperature was the critical temperature itself. All three systems showed identical divergent wetting properties after variable normalization. In contrast, no divergent wetting layer formation was seen in the benzene + 1,2-propanediol or water + phenol systems. The mathematical sign of the Hamaker constant correlates with the contrasting behaviors. Collectively, these results have implications for theoretical descriptions of adsorption layer growth and crossover behavior, for measurements of complete wetting temperatures, and for practical applications. [ABSTRACT FROM AUTHOR]

We measured the solid–liquid–vapor (SLV) equilibrium of binary mixtures during experiments that alternated between cooling the mixture and injecting the more-volatile component into the sample chamber; thus, the composition of the mixture changed (non-isoplethic) throughout the experiment. Four binary mixtures were used in the experiments to represent mixtures with miscible solid phases (N2/CO) and barely miscible solid solutions (N2/C2H6), as well as mixtures with intermediate solid miscibility (N2/CH4 and CO/CH4). We measured new SLV pressure data for the binary mixtures, except for N2/CH4, which are also available in the literature for verification in this work. While these mixtures are of great interest in planetary science and cryogenics, the resulting pressure data are also needed for modeling purposes. We found the results for N2/CH4 to be consistent with the literature. The resulting new SLV curve for CO/CH4 shows similarities to N2/CH4. Both have two density inversion points (bracketing the temperature range where the solid floats). This result is important for places such as Pluto, Triton, and Titan, where these mixtures exist in vapor, liquid, and solid phases. Based on our experiments, the presence of a eutectic is unlikely for the N2/CH4 and CO/CH4 systems. An azeotrope with or without a peritectic is likely, but further investigations are needed to confirm. The N2/CO system does not have a density inversion point, as the ice always sinks in its liquid. For N2/C2H6, new SLV pressure data were measured near each triple point of the pure components. [ABSTRACT FROM AUTHOR]

Extensive molecular dynamics computer simulations of an equimolar, glass-forming AB mixture with a large size ratio are presented. While the large A particles show a glass transition around the critical density of mode-coupling theory ρc, the small B particles remain mobile with a relatively weak decrease in their self-diffusion coefficient DB with increasing density. Surprisingly, around ρc, the self-diffusion coefficient of species A, DA, also starts to show a rather weak dependence on density. We show that this is due to finite-size effects that can be understood from the analysis of the collective interdiffusion dynamics. [ABSTRACT FROM AUTHOR]

We model a binary mixture of passive and active Brownian particles in two dimensions using the effective interaction between passive particles in the active bath. The activity of active particles and the size ratio of two types of particles are the two control parameters in the system. The effective interaction is calculated from the average force on two particles generated by the active particles. The effective interaction can be attractive or repulsive, depending on the system parameters. The passive particles form four distinct structural orders for different system parameters, viz., homogeneous structures, disordered cluster, ordered cluster, and crystalline structure. The change in structure is dictated by the change in nature of the effective interaction. We further confirm the four structures using a full microscopic simulation of active and passive mixture. Our study is useful to understand the different collective behavior in non-equilibrium systems. [ABSTRACT FROM AUTHOR]

Some active pharmaceutical ingredients (APIs) and excipients can form deep eutectic solvents (DESs), which will lead to severe defects in solid preparations. This work first prepared related typical DESs by mixing APIs and excipients from marketable drugs. Then two different types of the binary eutectic mixtures were investigated, which were composed of menthol (HBD) and citric acid (HBA) (ME/CA) as well as phenyl salicylate (HBA) and benzoic acid (HBD) (Salol/BA). These binary mixtrures were applied to investigate their possible effects on capsules and tablets, which could be liquefaction or the stickiness of the solid formulations. The comprehensive characterizations and studies on phase behaviors of the binary mixtures were carried out, and the spectral analysis confirmed the formation of the eutectic liquids from individual components. Furthermore, the binary mixtures have increased the tablet strength when increasing the compression force, leading to the stickiness of powders during pressing. Moreover, the capsules were softened by the existence of DESs. After morphological observation and quantitative analysis, the corresponding suggestions and countermeasures were provided in the conclusions.

Intermolecular interactions form the basis of the properties of solvents, such as their polarity, and are of central importance for chemistry; such interactions are widely discussed. Solvent effects were reported on the basis of various polarity probes with the ET(30) polarity scale of Dimroth and Reichardt being of special interest because of its sensitivity, precise measurability and other advantages, and has been used for the investigation of solvent interactions. A two-parameter equation for the concentration dependence of medium effects has been developed, providing insights into structural changes in liquid phases. Moving from condensed gases to binary solvent mixtures, where the property of one solvent can be continuously transformed to the other, it was shown how the polarity of a solvent can be composed from the effect of polar functional groups and other structural elements that form the matrix. Thermochromism was discussed as well as the effect of very long-range interactions. Practical applications were demonstrated.

The objective of this research is to propose a general model utilizing the solvatochromic polarity of electronic transition energy (ET) of the Reichardt indicator to predict paracetamol solubility in the solvent mixtures. In order to model validation, the available ET (30) values of nine aqueous mixtures obtained from existing literature sources were utilized. The trained model yielded a relatively accurate estimation of paracetamol solubility in the investigated systems.

In the quest to understand how structure and dynamics are connected in glasses, a number of machine learning based methods have been developed that predict dynamics in supercooled liquids. These methods include both increasingly complex machine learning techniques and increasingly sophisticated descriptors used to describe the environment around particles. In many cases, both the chosen machine learning technique and choice of structural descriptors are varied simultaneously, making it hard to quantitatively compare the performance of different machine learning approaches. Here, we use three different machine learning algorithms—linear regression, neural networks, and graph neural networks—to predict the dynamic propensity of a glassy binary hard-sphere mixture using as structural input a recursive set of order parameters recently introduced by Boattini et al. [Phys. Rev. Lett. 127, 088007 (2021)]. As we show, when these advanced descriptors are used, all three methods predict the dynamics with nearly equal accuracy. However, the linear regression is orders of magnitude faster to train, making it by far the method of choice. [ABSTRACT FROM AUTHOR]

By varying the concentration of molecules in the cytoplasm or on the membrane, cells can induce the formation of condensates and liquid droplets, similar to phase separation. Their thermodynamics, much studied, depends on the mutual interactions between microscopic constituents. Here, we focus on the kinetics and size control of 2D clusters, forming on membranes. Using molecular dynamics of patchy colloids, we model a system of two species of proteins, giving origin to specific heterotypic bonds. We find that concentrations, together with valence and bond strength, control both the size and the growth time rate of the clusters. In particular, if one species is in large excess, it gradually saturates the binding sites of the other species; the system then becomes kinetically arrested and cluster coarsening slows down or stops, thus yielding effective size selection. This phenomenology is observed both in solid and fluid clusters, which feature additional generic homotypic interactions and are reminiscent of the ones observed on biological membranes. [ABSTRACT FROM AUTHOR]

If a binary liquid mixture, composed of two alternative species with equal amounts, is quenched from a high temperature to a low temperature, below the critical point of demixing, then the mixture will phase separate through a process known as spinodal decomposition. However, if the two alternative species are allowed to interconvert, either naturally (e.g., the equilibrium interconversion of enantiomers) or forcefully (e.g., via an external source of energy or matter), then the process of phase separation may drastically change. In this case, depending on the nature of interconversion, two phenomena could be observed: either phase amplification, the growth of one phase at the expense of another stable phase, or microphase separation, the formation of nongrowing (steady-state) microphase domains. In this work, we phenomenologically generalize the Cahn–Hilliard theory of spinodal decomposition to include the molecular interconversion of species and describe the physical properties of systems undergoing either phase amplification or microphase separation. We apply the developed phenomenology to accurately describe the simulation results of three atomistic models that demonstrate phase amplification and/or microphase separation. We also discuss the application of our approach to phase transitions in polyamorphic liquids. Finally, we describe the effects of fluctuations of the order parameter in the critical region on phase amplification and microphase separation. [ABSTRACT FROM AUTHOR]

The entropy change that occurs upon mixing two fluids has remained an intriguing topic since the dawn of statistical mechanics. In this work, we generalize the grand-isobaric ensemble to mixtures and develop a Monte Carlo algorithm for the rapid determination of entropy in these systems. A key advantage of adiabatic ensembles is the direct connection they provide with entropy. Here, we show how the entropy of a binary mixture A–B can be readily obtained in the adiabatic grand-isobaric (μA, μB, P, R) ensemble, in which μA and μB denote the chemical potential of components A and B, respectively, P is the pressure, and R is the heat (Ray) function, that corresponds to the total energy of the system. This, in turn, allows for the evaluation of the entropy of mixing and the Gibbs free energy of mixing. We also demonstrate that our approach performs very well both on systems modeled with simple potentials and with complex many-body force fields. Finally, this approach provides a direct route to the determination of the thermodynamic properties of mixing and allows for the efficient detection of departures from ideal behavior in mixtures. [ABSTRACT FROM AUTHOR]

Motivated by observations of the heterogeneous domain structure on the surface of cells and vesicles and by domain formation due to the adsorption of complex molecules onto composite membranes, we consider a minimal quasi-2D model to describe the structure of binary mixtures on the surface of a spherical particle. We study the effect of miscibility and adsorbing particle (AP) addition on the mixture structure. We define a new scalar quantity, the geodesic mixing parameter Ξ, through which we detail the effect of miscibility and the role of preferential affinity of APs with one of the two components of the mixture, distinguishing unambiguously between mixing and demixing solely induced by APs. Finally, by inspecting the distributions of void sizes, we show how void formation is ruled by miscibility and AP-mixture interactions, which control the transition from exponentially tailed to fat-tailed distributions. [ABSTRACT FROM AUTHOR]

Crystal structure prediction has been a subject of topical interest but remains a substantial challenge especially for complex structures as it deals with the global minimization of the extremely rugged high-dimensional potential energy surface. In this paper, a symmetry-orientated divide-and-conquer scheme was proposed to construct a symmetry tree graph, where the entire search space is decomposed into a finite number of symmetry dependent subspaces. An artificial intelligence-based symmetry selection strategy was subsequently devised to select the low-lying subspaces with high symmetries for global exploration and in-depth exploitation. Our approach can significantly simplify the problem of crystal structure prediction by avoiding exploration of the most complex P1 subspace on the entire search space and has the advantage of preserving the crystal symmetry during structure evolution, making it well suitable for predicting the complex crystal structures. The effectiveness of the method has been validated by successful prediction of the candidate structures of binary Lennard-Jones mixtures and the high-pressure phase of ice, containing more than 100 atoms in the simulation cell. The work therefore opens up an opportunity toward achieving the long-sought goal of crystal structure prediction of complex systems. [ABSTRACT FROM AUTHOR]

Liquid–liquid extraction is an essential chemical separation technique where polar solutes are extracted from an aqueous phase into a nonpolar organic solvent by amphiphilic extractant molecules. A fundamental limitation to the efficiency of this important technology is third phase formation, wherein the organic phase splits upon sufficient loading of polar solutes. The nanoscale drivers of phase splitting are challenging to understand in the complex hierarchically structured organic phases. In this study, we demonstrate that the organic phase structure and phase behavior are fundamentally connected in a way than can be understood with critical phenomena theory. For a series of binary mixtures of trialkyl phosphate extractants with linear alkane diluents, we combine small angle x-ray scattering and molecular dynamics simulations to demonstrate how the organic phase mesostructure over a wide range of compositions is dominated by critical concentration fluctuations associated with the critical point of the third phase formation phase transition. These findings reconcile many longstanding inconsistencies in the literature where small angle scattering features, also consistent with such critical fluctuations, were interpreted as reverse micellar-like particles. Overall, this study shows how the organic phase mesostructure and phase behavior are intrinsically linked, deepening our understanding of both and providing a new framework for using molecular structure and thermodynamic variables to control mesostructure and phase behavior in liquid–liquid extraction. [ABSTRACT FROM AUTHOR]

The self-assembly of binary colloidal mixtures provides a bottom-up approach to create novel functional materials. To elucidate the effect of composition, temperature, and pressure on the self-assembly behavior of size-asymmetric mixtures, we performed extensive dynamics simulations of a simple model of polymer-grafted colloids. We have used a core-softened interaction potential and extended it to represent attractive interactions between unlike colloids and repulsions between like colloids. Our study focused on size-asymmetric mixtures where the ratio between the sizes of the colloidal cores was fixed at σ B σ A = 0.5. We have performed extensive simulations in the isothermal–isobaric and canonical (NVT) ensembles to elucidate the phase behavior and dynamics of mixtures with different stoichiometric ratios. Our simulation results uncovered a rich phase behavior, including the formation of hierarchical structures with many potential applications. For compositions where small colloids are the majority, sublattice melting occurs for a wide range of densities. Under these conditions, large colloids form a well-defined lattice, whereas small colloids can diffuse through the system. As the temperature is decreased, the small colloids localize, akin to a metal–insulator transition, with the small colloids playing a role similar to electrons. Our results are summarized in terms of phase diagrams. [ABSTRACT FROM AUTHOR]

This manuscript represents the physical quantities comprising the densities, speed of sound and refractive indices for the binary mixtures involving [2‐Benzylaminoethanol (BAE) with methanol, ethanol, 1‐propanol, or 2‐propanol] over a molar composition (xBAE=0–1). The measurements were conducted with the use of Anton Paar densimeter (DSA 5000 M) operated at different temperatures, T=(293.15–323.15) K and at atmospheric pressure. The intermolecular interactions occurring between the prepared binary mixtures were interpreted by computing the excess properties including excess molar volumes (VmE ${{V}_{m}^{{\rm E}}}$), isentropic compressibilities (κs ${{\kappa }_{s}}$), intermolecular free length (Lf ${{L}_{f}}$), specific acoustic impedance (z ${z}$), relative association (RA) ${{R}_{A})}$ , relaxation strength (r ${r}$), and Rao's molar sound function (R ${R}$). The Redlich‐Kister polynomial equation was utilized to fit the computed excess properties and PC‐SAFT EoS was utilized for modeling the measured densities. In addition, the Laplace mixing rule as well as the Nomoto's relation were utilized for the modeling of refractive indices and speed of sound, respectively. The experimental data was found in good agreement with the theoretical data for the measured properties. [ABSTRACT FROM AUTHOR]

In multinary oxides such as perovskites ABO3, an applied voltage causes charged mobile species (ions, electrons) to move according to their electrochemical mobilities. For different electrochemical mobilities of the cations kinetic unmixing takes place, and after some time even kinetic decomposition may occur. Both kinetic effects are detrimental to the functional application of the oxide, for example, in electrochemical cells or in multilayer ceramic capacitors. Thus far, kinetic unmixing and decomposition are analyzed by treating ABO3 only as a quasi‐binary mixture of AO and BO2, acceptors are not considered, and only the steady state of kinetic unmixing is investigated, allowing no prediction of the lifetime until kinetic decomposition. Here, ABO3 is treated as a really ternary system with defects in all three sublattices and with electronic defects. The complete set of transport equations is derived, and the moving boundary problem with six mobile species is solved numerically to investigate the time‐dependence of kinetic unmixing. As a case study, BaTiO3 is used which has various applications as a functional oxide. The simulations yield the kinetic decomposition voltage of the oxide, below which no kinetic decomposition occurs. For voltages larger than this critical value the lifetime of the oxide until kinetic decomposition is predicted. [ABSTRACT FROM AUTHOR]

This research aims to develop methods for simultaneously determining indomethacin (IND) and nicotinamide (NCT) in binary mixtures, immediate-release capsules, sustained-release capsules, and co-amorphous systems, which were designed in 2021 to improve the solubility, dissolution rate, and stability of the amorphous state of indomethacin. Moreover, this new combination may have also other possible medical benefits. Therefore, there is a need to have simple, sensitive, and precise developed methods for simultaneous quantification analysis of IND/NCT in several different ratios. Three UV-spectrophotometry techniques were deployed: zero-crossing point in the second-order derivative, dual-wavelength in the first-order derivative, and ratio subtraction coupled with spectrum subtraction. The limit of detection and the limit of quantifications (LOD and LOQ) for IND were 0.41 and 1.25, 0.55 and 1.66, and 0.53 and 1.62 μg/mL, respectively, while for NCT were 0.53 and 1.59, 0.38 and 1.14, and 0.36 and 1.08 μg/mL, respectively. All methods were linear at least in the range of 2.5–40.0 μg/mL. All proposed methods were validated according to ICH guidelines and their application on the dosage formulations was carried out. Finally, the proposed methods were compared to a reference method for each IND and NCT, and no significant statistical variance was found. [ABSTRACT FROM AUTHOR]

In multinary oxides such as perovskites ABO3, an applied voltage causes charged mobile species (ions, electrons) to move according to their electrochemical mobilities. For different electrochemical mobilities of the cations kinetic unmixing takes place, and after some time even kinetic decomposition may occur. Both kinetic effects are detrimental to the functional application of the oxide, for example, in electrochemical cells or in multilayer ceramic capacitors. Thus far, kinetic unmixing and decomposition are analyzed by treating ABO3 only as a quasi‐binary mixture of AO and BO2, acceptors are not considered, and only the steady state of kinetic unmixing is investigated, allowing no prediction of the lifetime until kinetic decomposition. Here, ABO3 is treated as a really ternary system with defects in all three sublattices and with electronic defects. The complete set of transport equations is derived, and the moving boundary problem with six mobile species is solved numerically to investigate the time‐dependence of kinetic unmixing. As a case study, BaTiO3 is used which has various applications as a functional oxide. The simulations yield the kinetic decomposition voltage of the oxide, below which no kinetic decomposition occurs. For voltages larger than this critical value the lifetime of the oxide until kinetic decomposition is predicted. [ABSTRACT FROM AUTHOR]

Reverse Osmosis (RO) membranes are widespread nowadays for separating solvent from a solution. Experiments show that changes in relative interaction of solvent and solute with RO membrane matrix lead to changes in solvent permeation, solute rejection and fouling. Here we study microscopically separation of binary mixture through RO polymeric membrane using Molecular Dynamics simulation. We find better solvent permeation and solute rejection with increasing interaction between solute and membrane but fouling by solute inside the membrane increases. We also find that stronger solvent membrane interaction reduces fouling but with concomitant poorer solvent permeation and solute rejection. [ABSTRACT FROM AUTHOR]

Assessing the formation of a deep eutectic solvent (DES) necessitates a solid-liquid equilibrium phase diagram. Yet, many studies focusing on DES applications do not include this diagram because of challenges in measurement, leading to misidentified eutectic points. The present study provides a practical approach for estimating the phase diagram of any binary mixture from the structural information, utilizing machine learning and quantum chemical techniques. The selected machine learning model provides reasonably high accuracy in predicting melting point (R2 = 0.84; RMSE = 40.53 K) and fusion enthalpy (R2 = 0.84; RMSE = 4.96 kJ mol−1) of pure compounds upon evaluation by test data. By pinpointing the eutectic point coordinates within an extensive chemical space, we highlighted the impact of the mole fractions and melting properties on the eutectic temperatures. Molecular dynamics simulations of selected mixtures at the eutectic points emphasized the pivotal role of hydrogen bonds in dictating mixture behavior. Deep eutectic solvents are promising, sustainable alternatives for diverse applications, including separation, gas capture, electrodeposition, or nanomaterial synthesis, but our fundamental understanding of the nature of these solvents remains limited. Here, the authors report a practical approach for estimating the solid–liquid equilibrium phase diagram of any binary mixture from structural information, using machine learning and quantum chemical techniques. [ABSTRACT FROM AUTHOR]

Model expressions are obtained for the concentration diffusion coefficient and thermal diffusion factor of a binary mixture obeying the Van der Waals equation of state. Model calculations at elevated pressure (density) require the equation of state parameters and thermal diffusion factor of the mixture in a low-density ideal gas state. The behavior of the model relations is studied as a function of pressure along isotherms. Near the critical state, the model diffusion coefficient has a minimum and the thermal diffusion coefficient has a maximum. The diffusion and thermal diffusion models at elevated pressure are compared with experimental data for a number of mixtures. It is shown that they are in qualitative and generally quantitative agreement at different temperatures and component concentrations. The Van der Waals equation is not quite suitable for describing experimental data on compressibility and phase equilibrium at high pressure. This requires more complex and flexible modifications of the equation. Generalized expressions are given for model diffusion characteristics of the binary mixture in the case of such equations of state. [ABSTRACT FROM AUTHOR]

Hydrogen bond liquid crystals derived binary mixtures are formed between methyl malonic acid (MM) and p-n heptyloxy benzoic acid (7BAO) abbreviated as MM + 7BAO & p-n dodecyloxy (12BAO) benzoic acid abbreviated as MM + 12BAO. Five binary mixtures are obtained as the molar proportion of the precursor mesogens that varies in odd steps from 0.1 to 0.9. Spectral, optical and thermal investigations of the five binary mixtures are carried out thoroughly for analyzing the mesogenic behaviors that apt the binary mixtures for appropriate applicational utility. [ABSTRACT FROM AUTHOR]

CO 2 -based binary mixtures have good performance and environmental friendliness, which are considered a good choice for working fluid in cooling and power cycles. Analyzing the properties of the vapor-liquid equilibrium is used to calculate the enthalpy and entropy of the dew and bubble point, which are fundamental parameters of thermodynamics. In this study, we measure the vapor-liquid equilibrium experimental data of CO 2 -propylene mixture by static thermostatic analysis experimental system. The working fluids in this state are repeatedly collected from the equilibrium cell to the gas chromatograph by the two electromagnetic capillary samplers to analyze the molar fractions. The maximum pressure deviation and maximum relative pressure deviation of the saturation vapor pressure of propylene are -0.004 MPa and -0.38%, respectively. We measure 5 sets of isotherms from 283.73 to 323.72 K, two of which are supercritical temperatures (313.73 K and 323.72 K). The pressure is up to about 6.4 MPa. The standard experimental uncertainties of mole fractions, pressure, and temperature are within 0.004, 0.002 MPa, and 0.06 K, respectively. The association model (the Peng-Robinso equation incorporating the Wong-Sandler mixing rule and the Non-Random Two-Liquid model) is used to fit the obtained vapor-liquid equilibrium data. The value of the average absolute relative deviation of pressure (AARD p) and the average absolute deviation of vapor phase molar fractions of component 1 (AAD y 1) is 0.29 % and 0.0062, respectively. The relative volatility under the five isotherms is also calculated, and most of the experimental data were within ± 5 % deviation. [ABSTRACT FROM AUTHOR]

The objective of this study was to develop a versatile lipid core for the 'brick-dust type of drugs' (poorly water-soluble and poorly lipid-soluble drugs). In the first step, excipients of different polarities were classified according to their behavior in aqueous solutions. Subsequently, binary mixtures were prepared with cetyl palmitate (Crodamol™ CP pharma, Campinas, São Paulo, Brazil) as the solid lipid, and its miscibility with other excipients was evaluated using Raman mapping and classical least squares (CLS). Based on the results, the excipients Crodamol™ CP pharma (hydrophobic), Super Refined™ DMI (dimethyl isosorbide; hydrophilic, Mill Hall, PA, USA), and Super Refined™ Lauryl Lactate (lauryl lactate, medium polarity, Mill Hall, PA, USA) were chosen to compose the lipid core. The ideal proportion of these excipients was determined using a mixture design and the standard deviation (STD) of image histograms as the response variables. After statistical evaluation of the DoE results, the final composition was determined, and drugs with different logP (0 to 10) and physicochemical characteristics were evaluated in the optimized mixture. The drugs butamben (Sigma-Aldrich Co., Spruce Street, St. Louis, MO, USA), tacrolimus (NutriFarm, São Paulo, Brazil), atorvastatin calcium, and resveratrol (Botica da Terra, Campinas, Brazil) presented a homogeneous distribution in the optimized lipid core, indicating that this is a promising system to be used in nanostructured lipid carrier (NLC) formulations of such types of drugs. [ABSTRACT FROM AUTHOR]

Thermophysical properties of (single phase) binary CO2–alcohol mixtures under high pressure and moderate temperature conditions are important in supercritical fluid processes. An apparatus to measure mixture density as a function of temperature (up to 80 °C) and pressure (up to 15.9 MPa) over the full range of CO2 mass fractions was designed and commissioned. The fluid delivery system enables precise control and rapid variation of the CO2 mass fraction to within 0.2% of the desired value. Our apparatus advances the state-of-the-art by assuring a uniform mixture and assuring accuracy through redundant measurements, i.e., a variable-volume method with an uncertainty of 1% of reading and a Coriolis density meter with an uncertainty of 7 kg/m3. The results for a representative CO2–ethanol mixture are provided. Moreover, a third independent "bomb" experiment was used to measure density under selected conditions to further verify our measurements and, when present, discrepancies between them and the published data for the representative system. It is shown that, when the discrepancies were present, it was due to insufficient mixing in the other apparatus. Our apparatus also measures the viscosities of the mixtures using a viscometer accurate to 0.02 cP. [ABSTRACT FROM AUTHOR]

The modification of coal samples will effectively enhance their selective adsorption properties for different gases. To investigate this phenomenon, the adsorption mechanism of CO 2 /CH 4 /N 2 binary gas mixture by single benzene ring layer doped system and microporous system formed by N/S atoms with different functional groups in coal was investigated at microscopic level, and electrostatic potential, diffusion characteristics, fluid type, radial distribution function (g(r)) and coordination number (CN) were analyzed. The results showed that the interaction of N/S atoms with oxygen-containing functional groups in coal enhanced the electrophilic capacity of the system and enhanced the adsorption capacity of CO 2 in the gas mixture, and the Freundlich adsorption capacity of CO 2 in the N-doped system was higher than that in the S-doped system. The interaction between N atoms and oxygen-containing functional groups in coal will effectively enhance the adsorption selectivity of CO 2 in the gas mixture, with the best capture effect between 80% and 70% of CO 2 concentration. The high-energy adsorption sites in N/S-modified coal samples are more inclined to be occupied by CO 2 , and the fatty functional groups are more likely to trap CH 4 and N 2. These findings indicate that N-doped modification of coal samples with high oxygen content can lead to solid adsorbents with high adsorption capacity and strong selectivity, which provides theoretical guidance for the development of new and efficient adsorbents. [ABSTRACT FROM AUTHOR]

Deep eutectic solvents (DESs) have recently gained increased attention for their potential in biotechnological applications. DESs are binary mixtures often consisting of a hydrogen bond acceptor and a hydrogen bond donor, which allows for tailoring their properties for particular applications. If produced from sustainable resources, they can provide a greener alternative to many traditional organic solvents for usage in various applications (e.g., as reaction environment, crystallization agent, or storage medium). To navigate this large design space, it is crucial to comprehend the behavior of biomolecules (e.g., enzymes, proteins, cofactors, and DNA) in DESs and the impact of their individual components. Molecular dynamics (MD) simulations offer a powerful tool for understanding thermodynamic and transport processes at the atomic level and offer insights into their fundamental phenomena, which may not be accessible through experiments. While the experimental investigation of DESs for various biotechnological applications is well progressed, a thorough investigation of biomolecules in DESs via MD simulations has only gained popularity in recent years. Within this work, we aim to provide an overview of the current state of modeling biomolecules with MD simulations in DESs and discuss future directions with a focus for optimizing the molecular simulations and increasing our fundamental knowledge. [ABSTRACT FROM AUTHOR]

P-xylene (PX), as one of xylenes, is a kind of very important chemical raw material. It is generally fabricated using methanol (MeOH) and toluene (TOL), and serves as a useful intermediary. However, it is difficult to use a simple and convenient tool to distinguish it from TOL and MeOH. Herein, we reported a simple naphthalene diimide-based polycaprolactone polymer (NDI-PCL) as a high-sensitive fluorescent sensor for xylene detection from MeOH and TOL. NDI-PCL was synthesized via ring-opening polymerization (ROP) of ε-caprolactone. NDI-PCL showed a remarkable fluorescence change from blue to green and yellow because of the formation of charge transfer (CT) interaction between naphthalene diimide (NDI) and aromatic solvents. NDI-PCL was successfully applied as the high-sensitive sensor for discriminating binary solvent mixtures such as PX in TOL, MeOH in PX, and MeOH in TOL, and their limit of detection (LOD) were as low as 19 ppm, 16 ppm and 9 ppm. These excellent fluorescence properties ensured that NDI-PCL indicated great potential application in detecting aromatic solvents. [ABSTRACT FROM AUTHOR]

BACKGROUND: Myofibrillar proteins, the main contributors to the quality of meat products, are the main structural protein component of muscle and have functional properties such as the formation of a 3D protein gel network and water binding. The susceptibility of meat‐derived proteins to heat‐induced aggregation is the functional constraint that hinders their applications in industry, and so establishing an effective but simple method to improve their thermostability of the proteins is of great importance. RESULTS: In the present study, we describe an easy approach to perform high colloidal thermostability of both paramyosin and actin by mixing them at low ionic strength. The improvement in thermal stability was found to be derived from intermolecular interactions between these two different proteins through non‐covalent binding with each other. Consequently, such interactions protected each of them from thermal‐induced degradation compared to individual components. Notably, this binary native protein mixture rather than single paramyosin or actin component has the ability to form protein hydrogels with a shear‐thinning and reversible sol–gel transformation behavior, which is markedly different from most of reported heat‐induced, denatured protein hydrogels. CONCLUSION: The present study not only presents a facile and effective strategy for improvement of the thermal stability and gel properties of a binary paramyosin and actin mixture, but also enhances our understanding of how mutual interactions of protein components affect their physicochemical and functional properties. © 2023 Society of Chemical Industry. [ABSTRACT FROM AUTHOR]

This paper uses physical experiments to investigate the segregation behavior of binary granular mixtures in a quasi-two-dimensional rotating drum. Spherical polyformaldehyde (POM) beads and cylindrical red beans constitute the granular mixtures. The effects of particle size, particle density, and particle shape interplay during the segregation process in the spherical/non-spherical particulate system. A long-axis ratio (LAR), the ratio of the spherical POM beads' diameter to the red beans' primary dimension, was defined to explore the particle shape effect. The experimental results show that the long-axis ratio and the rotation speed play substantial roles in the granular segregation behavior. As the long-axis ratio increases, the steady-state segregation intensity decreases. An increase in the rotation speed enhances the segregation of the binary granular mixtures for each long-axis ratio studied here. In addition, the average velocity and granular temperature of spherical POM beads increase as the long-axis ratio increases. Both properties also increase as the rotation speed increases. The dynamic angle of repose for the binary mixtures increases with the increase in the long-axis ratio. Most interestingly, reverse granular segregation does occur at a long-axis ratio of 0.70 with the cylindrical red beans in the core and the spherical POM beads at the periphery for each rotation speed studied here. This reverse segregation has not been observed in previous studies. This highlights the substantial impact of particle shape on the granular segregation in binary granular mixtures. [ABSTRACT FROM AUTHOR]