Phase Equilibria Research Articles

A Cautionary Tale About Not ‘Joining the Dots’ to Infer Anticlockwise P$$ P $$‐T$$ T $$ Paths

ABSTRACTUncertainty surrounds the cause and interpretation of anticlockwise pressure‐temperature (–) paths in metamorphic terranes. Here, we focus on the viability of a commonly proposed mechanism—magmatic heat transfer during thickening—using a case study of the Roineabhal terrane in Scotland, where such an anticlockwise – path has been proposed. Phase equilibria modelling of new samples, combined with previous – estimates, provides evidence for regional kyanite‐grade granulite‐facies metamorphism, with an additional spatially localised region of ultrahigh temperature conditions adjacent to an anorthosite intrusion. The spatial geometry of the ultrahigh temperature samples, combined with scaling arguments and thermal modelling of these results, shows that the ultrahigh temperature metamorphism is contact in nature and should not be joined to the regional metamorphism to infer an anticlockwise – path. Rather, the regional metamorphism features hairpin – loops, overlain adjacent to the anorthosite by a short‐lived, high‐temperature excursion. Because metamorphic rocks typically yield a fragmentary record during fluctuating thermal conditions, due to requiring hydration to maintain equilibrium during down‐temperature evolution, it is critical to assess in this manner the thermal viability of the range of – paths that could connect the preserved assemblages. In general, intrusion radii of tens of kilometres, or repeated intrusions of smaller bodies in quick succession (e.g., < 10 kyr for a 1‐km radius), would be required for true magmatically driven anticlockwise – paths. Given the unlikely nature of these requirements in most tectonic settings, such anticlockwise – paths are likely to be rarer than reported. For many scenarios, – paths commonly interpreted as anticlockwise – paths are instead likely to take the form described in this study.

Structure-H Type Hydrates Containing Cyclooctane-Based Epoxy (Oxirane) Compounds

Abstract Recently, various epoxy (oxirane) compounds have been identified as novel methane hydrate formers, and their hydrates’ structural and thermodynamic properties have been studied. However, most epoxy compounds reported, thus far, are relatively small molecules that form structure-II (sII) hydrates. This study demonstrates that two epoxy compounds, 1,2-epoxycyclooctane and 1,2,5,6-diepoxycyclooctane, which have cyclooctane backbones with one and two epoxy groups, respectively, can form structure-H (sH) hydrates with CH4 help gas and serve as thermodynamic promoters of CH4 hydrates. Crystallographic, spectroscopic, and phase equilibrium analyses indicate that the epoxy group of LGM has minimal effect on the composition of CH4 hydrates (i.e., CH4 storage) but significantly influences equilibrium conditions. The moderate hydrophilicity induced by the epoxy group significantly enhances the thermodynamic stability of the CH4 hydrates. These findings suggest that epoxy compounds have potential as thermodynamic promoters in various hydrate-based technologies.

Computational Modeling and Experimental Investigation of CO2-Hydrocarbon System Within Cross-Scale Porous Media

CO2 flooding plays a crucial role in enhancing oil recovery and achieving carbon reduction targets, particularly in unconventional reservoirs with complex pore structures. The phase behavior of CO2 and hydrocarbons at different scales significantly affects oil recovery efficiency, yet its underlying mechanisms remain insufficiently understood. This study improves existing thermodynamic models by introducing Helmholtz free energy as a convergence criterion and incorporating adsorption effects in micro- and nano-scale pores. This study refines existing thermodynamic models by incorporating Helmholtz free energy as a convergence criterion, offering a more accurate representation of confined phase behavior. Unlike conventional Gibbs free energy-based models, this approach effectively accounts for confinement-induced deviations in phase equilibrium, ensuring improved predictive accuracy for nanoscale reservoirs. Additionally, adsorption effects in micro- and nano-scale pores are explicitly integrated to enhance model reliability. A multi-scale thermodynamic model for CO2-hydrocarbon systems is developed and validated through physical simulations. Key findings indicate that as the scale decreases from bulk to 10 nm, the bubble point pressure shows a deviation of 5% to 23%, while the density of confined fluids increases by approximately 2%. The results also reveal that smaller pores restrict gas expansion, leading to an enhanced CO2 solubility effect and stronger phase mixing behavior. Through phase diagram analysis, density expansion, multi-stage contact, and differential separation simulations, we further clarify how confinement influences CO2 injection efficiency. These findings provide new insights into phase behavior changes in confined porous media, improving the accuracy of CO2 flooding predictions. The proposed model offers a more precise framework for evaluating phase transitions in unconventional reservoirs, aiding in the optimization of CO2-based enhanced oil recovery strategies.

Liquid-Vapor Phase Equilibrium in Molten Aluminum Chloride (AlCl3) Enabled by Machine Learning Interatomic Potentials.

Molten salts are promising candidates in numerous clean energy applications, where knowledge of thermophysical properties and vapor pressure across their operating temperature ranges is critical for safe operations. Due to challenges in evaluating these properties using experimental methods, fast and scalable molecular simulations are essential to complement the experimental data. In this study, we developed machine learning interatomic potentials (MLIP) to study the AlCl3 molten salt across varied thermodynamic conditions (T = 473-613 K and P = 2.7-23.4 bar), which allowed us to predict temperature-surface tension correlations and liquid-vapor phase diagram from direct simulations of two-phase coexistence in this molten salt. Two MLIP architectures, a Kernel-based potential and neural network interatomic potential (NNIP), were considered to benchmark their performance for AlCl3 molten salt using experimental structure and density values. The NNIP potential employed in two-phase equilibrium simulations yields the critical temperature and critical density of AlCl3 that are within 10 K (∼3%) and 0.03 g/cm3 (∼7%) of the reported experimental values. An accurate correlation between temperature and viscosities is obtained as well. In doing so, we report that the inclusion of low-density configurations in their training is critical to more accurately represent the AlCl3 system across a wide phase-space. The MLIP trained using PBE-D3 functional in the ab initio molecular dynamics (AIMD) simulations (120 atoms) also showed close agreement with experimentally determined molten salt structure comprising Al2Cl6 dimers, as validated using Raman spectra and neutron structure factor. The PBE-D3 as well as its trained MLIP showed better liquid density and temperature correlation for AlCl3 system when compared to several other density functionals explored in this work. Overall, the demonstrated approach to predict temperature correlations for liquid and vapor densities in this study can be employed to screen nuclear reactors-relevant compositions, helping to mitigate safety concerns.

Phase Equilibrium of CO2 Hydrate with Rubidium Chloride Aqueous Solution

Salt lakes are a rich source of metals used in various fields. Rubidium is found in small amounts in salt lakes, but extraction technology on an industrial scale has not been developed completely. Clathrate hydrates are crystalline compounds formed by the encapsulation of guest molecules in cage-like structures made of water molecules. One of the most important properties for engineering practices of hydrate-based technologies is the comprehension of the phase equilibrium conditions. Phase equilibrium conditions of CO2 hydrate in rubidium chloride aqueous solution with mass fractions of 0.05, 0.10, 0.15 and 0.20 were experimentally investigated in the pressure range from 1.27 MPa to 3.53 MPa, and the temperature was from 268.7 K to 280.6 K. The measured equilibrium temperature in this study decreased roughly in proportion to the concentration of the RbCl solution from the pure water system. This depression is due to the lowering of the chemical potential of water in the liquid phase by the dissolution of RbCl. Experimental results compared with other salt solution + CO2 hydrate systems showed that the equilibrium temperatures decreased to a similar degree for similar mole fractions.

Phase Equilibria in the Tm-Co, Tm-Fe and Tm-Co-Fe Systems

Phase Equilibria in the Tm-Co, Tm-Fe and Tm-Co-Fe Systems

Fractionation of pequi pulp oil and modeling by thermodynamic phase equilibrium theory.

This study focused on evaluating the fractionation of pequi oil and modeling the process using solid-liquid equilibrium (SLE) theory. The pequi oil was comprehensively characterized, including its fatty acid (FA) and acylglycerol (AG) profiles, moisture content, acidity, carotenoid levels, and thermal behavior. Low acidity and partial acylglycerols content, along with its TAG profile (mainly OOP, POP, OOO and PPP) and melting behavior proved that, in fact, this oil is quite suitable for fractionation. Thermal fractionation was performed by centrifugation at 20°C (defined according to melting profile). The effect of agitation rate and static time were evaluated. At high rotation speeds (10,000 RPM) and with minimal influence from static time, two well-defined fractions were obtained: olein (liquid phase) at 64.3% and stearin (solid phase) at 30.48% by mass. These fractions were characterized based on their fatty acid (FA), acylglycerol (AG), and carotenoid content. SLE modeling of the fractionation process provided satisfactory results, especially for prediction of the global yield, and liquid fraction composition, being an interesting tool for presenting general information before experiments. Thermal fractionation proved to be an accessible and low-cost alternative for obtaining different feedstocks from pequi oil with technological applications in food industry.

Experimental measurements, thermodynamic modeling and molecular dynamics simulation of the multiphase equilibria of {1-butanol + n-butyl acetate + [EMIM][EtSO4]} systems at 101.3 kPa

Ionic liquids (ILs) are organic salts with normal melting temperatures lower than 373 K and have interesting properties to be used as environment-friendly solvents, as low volatility, high thermal stability, and easy containing and recycling ability. Besides, they are versatile molecules whose anions and cations can be changed to solubilize different organic compounds. For these reasons, ionic liquids can be used in many industrial applications, such as in separation processes as azeotropic distillation and liquid–liquid extraction, and, because of that, it is important to know the phase equilibrium behavior for equipment design for these processes. However, experimental data for systems containing ionic liquids are very scarce. This work aimed to analyze the fluid phase behavior of the 1-butanol + n-butyl acetate + [EMIM][EtSO4] system in liquid–liquid (LLE), vapor–liquid (VLE) and vapor–liquid–liquid equilibria (VLLE) at 101.3 kPa. LLE was analyzed in glass-jacketed vessels and VLE and VLLE were analyzed in a modified Othmer ebuliometer. Compositions of each phase sample were obtained from calibration curves with built-in functions of the refractive index and density. Experimental data were submitted to thermodynamic consistency tests and the consistent points were modeled with the Group Contribution Volume Translated Peng-Robinson (GC-VT-PR) and Non-Random Two-Liquid (NRTL) models. Vapor pressure and saturated liquid density data for the ionic liquid, necessary for the determination of the pure component parameters, were obtained from analytical methods. For the LLE, a phase stability test was also done to evaluate the data consistency by the Gibbs energy of the mixing surface and to determine the plait point. Molecular dynamics (MD) simulations, performed by NAMD software, were also conducted to understand the behavior of the multiphase fluid equilibria, by analyzing the structural properties of the components. Results of the thermodynamic modeling in terms of the deviations of temperature and mole fractions showed that these models were adequate to study the phase behavior of systems containing ionic liquids, while the dynamic simulations suggested that the ionic liquid molecules strongly interact with 1-butanol molecules when compared with the n-butyl acetate molecules.

Overt and hidden polymorphism in the binary system involving the Z- and E- isomers of broparestrol.

Broparestrol has been used as a drug to treat acne in the form of a mixture of its two stereoisomers. Although it has been withdrawn from the market, the binary system is rich in polymorphism and understanding the phase behaviour of the binary system involving the E- and Z-isomers is challenging. Physical mixtures do not immediately give rise to equilibrium phase behaviour, whereas recrystallization often leads to metastable phases and the appearance of stable phases can take years. A new polymorph of E-broparestrol has been found crystallizing in a monoclinic unit cell, space group P21/c, with lattice parameters a=5.6079(4) Å, b=16.1206(10) Å, c=20.250 (1) Å, β=100.569(4)°, Vcell=1799.6(2) Å3, and Z = 4. This polymorph, IE, is stable at high temperatures, whereas the published form, IIE, is stable at room temperature. In the case of Z-broparestrol polymorphism has been observed too; however, it has so far only occurred within the binary phase diagram, and it has not been possible to isolate the new polymorph of Z-broparestrol, IIZ. Through the phase behaviour in the binary system, it could be determined that the new Z polymorph, IIZ, behaves monotropically in relation to the known triclinic polymorph of the Z-isomer, IZ. Nothing is known about its structure, and it is therefore not clear yet whether IIZ may possess a stable domain under pressure. A stable temperature-composition phase diagram of the binary system containing E- and Z-broparestrol is proposed.

PHASE EQUILIBRIA IN THE Cu2Se - Cu3SbSe4 - Cu2SnSe3 SYSTEM

Copper-tin and copper-antimony chalcogenides have received increasing attention as promising thermoelectric materials due to their high efficiency and low toxicity. Many of these phases are synthetic analogues of natural copper chalcogenide minerals and have been drawing more interest for the development of new environmentally friendly materials. In this regarding, we studied phase equilibria in the Cu2Se - Cu3SbSe4 - Cu2SnSe3 system using Differential Thermal Analysis (DTA), Powder x-ray Diffraction (PXRD) and Scanning Electron Microscope (SEM). Based on experimental data, a number of polythermal sections, the solid-phase equilibria diagram at 600 K and a projection of the liquidus surface were constructed for the title system. The system has revealed limited regions of solid solutions based on ternary compounds Cu3SbSe4 (α) and Cu2SnSe3 (β). It has been established that the liquidus surface consists of three regions corresponding to primary crystallization (HT-Cu2Se), as well as α- and β-phases.

Preface to the Proceedings of the 16th International Conference On Properties And Phase Equilibria For Product And Process Design (PPEPPD-2023) Special Issue

Preface to the Proceedings of the 16th International Conference On Properties And Phase Equilibria For Product And Process Design (PPEPPD-2023) Special Issue

Using supercritical CO2 for preparation of Pd supported on SiO2: Phase equilibria data and supercritical fluid deposition technique

Using supercritical CO2 for preparation of Pd supported on SiO2: Phase equilibria data and supercritical fluid deposition technique

Experimental Investigation of Phase Equilibria in the Y-Co-Cu Ternary System

Experimental Investigation of Phase Equilibria in the Y-Co-Cu Ternary System

Thermodynamic modeling of the Mn–Si–O system

In this study, the thermodynamic parameters of the Mn–Si–O system were re-evaluated using the CALPHAD approach. Available experimental data on phase equilibria were taken into account and thermodynamic properties such as heat capacity, standard entropy and standard enthalpy were reproduced within uncertainties. Three ternary compounds are found to be stable in the Mn–Si–O system: rhodonite (MnSiO3), braunite (Mn7SiO12) and tephroite (Mn2SiO4). Braunite was modeled by CEF, while tephroite and rhodonite were modeled as stoichiometric compounds. Two-sublattice partially ionic liquid model was used to describe the liquid phase. The braunite phase exhibits a homogeneity range and can dissolve Mn2O3 in some extension. Phase diagrams for the MnO–SiO2 system in the presence of metallic Mn and the MnOx–SiO2 system in air were calculated and showed good agreement with existing literature data. The thermodynamic parameters were evaluated to describe the experimental data over the entire compositional range of the system.

Development andValidation of a Nomogram Based on Multiparametric MRI for Predicting Lymph Node Metastasis in Endometrial Cancer: ARetrospective Cohort Study.

To develop a radiomics nomogram based on clinical and magnetic resonance features to predict lymph node metastasis (LNM) in endometrial cancer (EC). We retrospectively collected 308 patients with endometrial cancer (EC) from two centers. These patients were divided into a training set (n=155), a test set (n=67), and an external validation set (n=86). Based on T2-weighted imaging (T2WI), diffusion-weighted imaging (DWI), and dynamic contrast-enhanced (DCE) arterial phase and equilibrium phase images, radiomics features were extracted. Clinical characteristics were determined using multivariate logistic regression analysis. Subsequently, eight machine learning classification algorithms were employed to construct the radiomics model and clinical models, from which the best algorithm was selected. Ultimately, the radiomics and clinical features were combined to establish the radiomics nomogram. The efficacy of each model was appraised through receiver operating characteristic (ROC), calibration curve, and decision curve analysis (DCA). The LR algorithm demonstrated superior predictive accuracy, with areas under the curve (AUCs) of 0.903 and 0.824 in the test and validation sets, respectively. Radiomics nomograms showed better predictive performance compared to clinical models or radiomics models, the AUCs in the test and external validation set were 0.900 (95% confidence interval [CI]: 0.784-1.000) and 0.858 (95%CI: 0.750-0.966), respectively. The calibration curve and DCA indicated that the nomogram had excellent predictive performance. The nomogram based on radiomics features and clinical parameters could effectively predict LNM in patients with EC, thus providing a basis for clinicians to develop individualized treatment plans preoperatively.

Visualization of CuFeS2 Particle Ignition and Combustion Under Simulated Flash Smelting Conditions

AbstractFlash smelting involves complex reactions between copper sulfide ores, silica sand, impurities, and oxygen gas while dropping. In situ observations of particle oxidation (ignition and combustion) under simulated flash smelting conditions can promote an understanding of this phenomenon. However, previous studies were limited by technical difficulties. In this study, in situ observations, two-color temperature measurements, scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM–EDS), and thermodynamic equilibrium calculations were used to characterize the oxidation of CuFeS2 particles under simulated flash smelting conditions. CuFeS2 particles changed in four phases in oxidation within 300 ms. The first process was ignition (≈ 25 ms) with an average temperature of 2100 °C. This was triggered by fine particles (several μm in diameter) on coarse particles (approximately 50 μm in diameter) and formed sphere particles consisting of two phases (sulfide and oxysulfide, Phase I) or three phases (sulfide, oxysulfide, and iron oxide, Phase II). The second process was combustion (< 300 ms) with an average temperature of 1900‒2000 °C. In addition to the spherical particles, particles surrounded by a flame consisting of two phases (oxysulfide crust and oxide core, Phase III) were observed during combustion. The flame may be generated by the continuous sulfur vapor emitted from the oxysulfide crust, which vanishes after the consumption of the sulfur vapor. Finally, oxide particles (Phase IV), similar to those in the thermodynamic equilibrium phase, were formed. Graphical Abstract

Ternary molybdate Rb5(Ag1/3Hf5/3)(MoO4)6: synthesis, structure, thermal expansion and ionic conductivity

This study aims to characterize the properties of the ternary molybdate Rb5(Ag1/3Hf5/3)(MoO4)6, which was previously identified during phase equilibrium investigations in the Ag2MoO4–Rb2MoO4–Hf(MoO4)2 system. A ternary molybdate Rb5(Ag1/3Hf5/3)(MoO4)6 was obtained through a solid-state reaction. It was found that the compound crystallizes in the trigonal space group R c and melts at 596 °C with decomposition. Its structure was refined using the Rietveld method. The crystal structure consists of a mixed framework composed of isolated (Ag/Hf)O6 octahedra and MoO4 tetrahedra, interconnected through shared oxygen vertices. Large voids within the framework accommodate two types of rubidium atoms. Using the powder XRD data recorded over 30–400 °C, the principal components of the thermal expansion tensor were determined. Rb5(Ag1/3Hf5/3)(MoO4)6 can be classified as a material with high thermal expansion coefficient (αV = 36.7∙10–6 °С–1 at 400 °C). At elevated temperatures, the compound exhibited significant ionic conductivity, reaching 1.7·10−3 S/cm at 480 °C with an activation energy Еа = 0.8 eV with oxygen ions as the probable charge carriers. Energy barriers for one-, two-, and three-dimensional transport in the compound were theoretically evaluated using the softBV program and bond valence sum maps (BVS).

Design and Optimization of W-Mo-V High-Speed Steel Roll Material and Its Heat-Treatment-Process Parameters Based on Numerical Simulation

W-Mo-V high-speed steel (HSS) is a high-alloy high-carbon steel with a high content of carbon, tungsten, chromium, molybdenum, and vanadium components. This type of high-speed steel has excellent red hardness, wear resistance, and corrosion resistance. In this study, the alloying element ratios were adjusted based on commercial HSS powders. The resulting chemical composition (wt.%) is C 1.9%, W 5.5%, Mo 5.0%, V 5.5%, Cr 4.5%, Si 0.7%, Mn 0.55%, Nb 0.5%, B 0.2%, N 0.06%, and the rest is Fe. This design is distinguished by the inclusion of a high content of molybdenum, vanadium, and trace boron in high-speed steel. When compared to traditional tungsten-based high-speed steel rolls, the addition of these three types of elements effectively improves the wear resistance and red hardness of high-speed steel, thereby increasing the service life of high-speed steel mill-roll covers. JMatPro (version 7.0) simulation software was used to create the composition of W-Mo-V HSS. The phase composition diagrams at various temperatures were examined, as well as the contents of distinct phases within the organization at various temperatures. The influence of austenite content on the martensitic transformation temperature at different temperatures was estimated. The heat treatment parameters for W-Mo-V HSS were optimized. By studying the phase equilibrium of W-Mo-V high-speed steel at different temperatures and drawing CCT diagrams, the starting temperature for the transformation of pearlite to austenite (Ac1 = 796.91 °C) and the ending temperature for the complete dissolution of secondary carbides into austenite (Accm = 819.49 °C) during heating was determined. The changes in carbide content and grain size of W-Mo-V high-speed steel at different tempering temperatures were calculated using JMatPro software. Combined with analysis of Ac1 and Accm temperature points, it was found that the optimal annealing temperatures were 817–827 °C, quenching temperatures were 1150–1160 °C, and tempering temperatures were 550–610 °C. The scanning electron microscopy (SEM) examination of the samples obtained with the aforementioned heat treatment parameters revealed that the martensitic substrate and vanadium carbide grains were finely and evenly scattered, consistent with the simulation results. This suggests that the simulation is a useful reference for guiding actual production.

Cold Deep Over Hot Shallow Crust: A Peculiar Metamorphic Architecture in the Neoarchean Metasedimentary Pontiac Subprovince, Superior Craton (Canada)

ABSTRACTThe Neoarchean Era is a key period in Earth's history as it witnessed a significant pulse of crustal formation corresponding to the assembly of several cratons, potentially coeval with a transition in the global tectonic regime. Neoarchean metasedimentary subprovinces of the Superior Craton, the largest unreworked Archean craton on Earth, were formed shortly before its final assembly and cratonization, thus providing valuable insights into the tectonic style, thermal state and architecture prevailing during this key period. Among these, the Pontiac Subprovince is one of the most studied, yet has a largely debated geodynamic history. In its northern extent, metamorphosed turbiditic sequences display a southward succession of index minerals—biotite, garnet, staurolite, kyanite and sillimanite—that may be indicative of a Barrovian‐like metamorphic gradient. However, the origin and evolution of this apparent gradient and its link to Neoarchean tectonics remain unclear. New mapping of metamorphic isograds and zones, petrological and microstructural analyses, whole rock and mineral chemistry analyses and phase equilibria modelling are integrated to decipher the Pontiac Subprovince tectonothermal evolution. Our analysis indicates that the peak equilibrium assemblages from the garnet, staurolite and sillimanite/melt zones developed early to late relative to the main regional deformation event (D2) and its associated steeply dipping S2 schistosity. Garnet zone rocks recorded a burial‐heating path with peak P–T conditions at 8.1–8.2 kbar and 582°C–585°C, along a low T/depth ratio of ~20°C/km. In contrast, staurolite and sillimanite/melt zone rocks followed isobaric heating and isothermal decompression paths with peak P–T conditions at 5.9–6.1 kbar and 610°C–625°C and 6 kbar and 700°C, respectively, along a moderate T/depth ratio of ~30–33°C/km. Since there is clear D2 structural continuity across the metamorphic zones over ~12 km and metamorphism occurred pre‐ to post‐D2, we interpret that the diverse P–T paths and contrasting T/depth ratios likely represent a spatially heterogeneous thermal structure developed within a single coherent structural block during and shortly after the formation of the subvertical S2 schistosity. Such features are hardly compatible with either modern inverted or continuous Barrovian sequences—known for consistent P–T evolution paths and similar T/depth ratios—or with discontinuous sequences requiring diachronicity. Our findings therefore do not fully reconcile with the existing accretionary/collisional models for the Pontiac Subprovince, given differences in their predicted apparent thermal gradients, metamorphic evolution and structural patterns. Alternatively, our data more closely match predictions for a sagduction‐dominated vertical process, where high heat influx at the base of the crust causes pooling/diapiric ascent of voluminous S‐type plutons, bordered by sagging synclines. This process led to the development of steeply dipping tectonic fabrics and pre‐ to late‐kinematic mineral assemblages along diverse P–T paths at contrasting yet coeval T/depth ratios. Our study provides insights into the evolution of the southeastern Superior Craton and highlights the need to apply an integrated quantitative approach to decipher its thermal structure and constrain the likely geodynamic processes that operated in the Neoarchean.

Unraveling Solid–Liquid Phase Equilibrium Behavior of Prednisolone Form I in 13 Pure Solvents through Synergistic Experimental and Simulation Approaches

Unraveling Solid–Liquid Phase Equilibrium Behavior of Prednisolone Form I in 13 Pure Solvents through Synergistic Experimental and Simulation Approaches