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Gas-phase molecules are a promising platform to elucidate the mechanisms of action and scope of polaritons for optical control of chemistry. Polaritons arise from the strong coupling of a dipole-allowed molecular transition with the photonic mode of an optical cavity. There is mounting evidence of modified reactivity under polaritonic conditions; however, the complex condensed-phase environment of most experimental demonstrations impedes mechanistic understanding of this phenomenon. While the gas phase was the playground of early efforts in atomic cavity quantum electrodynamics, we have only recently demonstrated the formation of molecular polaritons under these conditions. Studying the reactivity of isolated gas-phase molecules under strong coupling would eliminate solvent interactions and enable quantum state resolution of reaction progress. In this Perspective, we contextualize recent gas-phase efforts in the field of polariton chemistry and offer a practical guide for experimental design moving forward. [ABSTRACT FROM AUTHOR]

Aqueous mixtures of deep eutectic solvents (DESs) have emerged as a subject of interest in recent years for their tailored physicochemical properties. However, a comprehensive understanding of water's multifaceted influence on the microscopic dynamics, including its impact on improved transport properties of the DES, remains elusive. Additionally, the diffusion mechanisms within DESs manifest heterogeneous behavior, intricately tied to the formation and dissociation kinetics of complexes and hydrogen bonds. Therefore, it is imperative to explore the intricate interplay between bond kinetics, diffusion mechanism, and dynamical heterogeneity. This work employs water as an agent to explore their relationships by studying various relaxation phenomena in a DES based on acetamide and lithium perchlorate over a wide range of water concentrations. Notably, acetamide exhibits Fickian yet non-Gaussian diffusion across all water concentrations with Fickian ( τ f ) and Gaussian ( τ g ) timescales following a power-law relationship, τ g ∝ τ f γ , γ ∼ 1.4. The strength of coupling between bond kinetics and different diffusion timescales is estimated through various power-law relationships. Notably, acetamide–water hydrogen bond lifetime is linked to diffusive timescales through a single power-law over the entire water concentration studied. However, the relationship between diffusive timescales and the lifetime of acetamide–lithium complexes shows a sharp transition in behavior at 20 wt. % water, reflecting a change from vehicular diffusion below this concentration to structural diffusion above it. Our findings emphasize the critical importance of understanding bond dynamics within DESs, as they closely correlate with and regulate the molecular diffusion processes within these systems. [ABSTRACT FROM AUTHOR]

The solvent effect on H-BEA catalyzed cyclohexanol dehydration was investigated in water, dioxane, and cyclohexanol. The dynamic evolution of the Brønsted acid site of zeolite and its interaction with reactant molecules in different solvents were explored with ab initio molecular dynamics simulations, providing reliable configuration sampling to obtain configurations at equilibrium. Solvent profoundly changes the adsorption as well as the dehydration reaction of cyclohexanol in H-BEA, where the reaction is determined to follow the E2 mechanism in water and dioxane but the E1 mechanism in cyclohexanol untill saturation uptake. Near saturation uptake, all three solvents significantly reduce the cyclohexanol dehydration rates in H-BEA. Cyclohexanol loading also dramatically affects the kinetics of the dehydration reaction, displaying an overall decreasing trend with a local minimum present at intermediate loading of 6 molecules per unit cell, which is a result of the entropic effect associated with greater freedom of motion of the transition state. Rigorous quantification of enthalpy and entropy contributions to cyclohexanol adsorption and activation shed light on the solvent effect of zeolite-catalyzed alcohol dehydration. [ABSTRACT FROM AUTHOR]

We discuss key parameters that affect the reliability of hybrid simulations in the aqueous phase based on an efficient multi-scale coarse-grained polarizable pseudo-particle approach, denoted as pppl, to model the solvent water, whereas solutes are modeled using an all atom polarizable force field. Among those parameters, the extension of the solvent domain (SD) at the solute vicinity (domain in which each solvent particle corresponds to a single water molecule) and the magnitude of solute/solvent short range polarization damping effects are shown to be pivotal to model NaCl salty aqueous solutions and the hydration of charged systems, such as the hydrophobic polyelectrolyte polymer that we have recently investigated [Masella et al., J. Chem. Phys. 155, 114903 (2021)]. Strong short range damping is pivotal to simulate aqueous salt NaCl solutions at moderate concentration (up to 1.0M). The SD extension (as well as short range damping) has a weak effect on the polymer conformation; however, it plays a pivotal role in computing accurate polymer/solvent interaction energies. As the pppl approach is up to two orders of magnitude computationally more efficient than all atom polarizable force field methods, our results show it to be an efficient alternative route to investigate the equilibrium properties of complex charged molecular systems in extended chemical environments. [ABSTRACT FROM AUTHOR]

The celebrated generalized Stokes law predicts that the velocity of a particle pulled through a liquid by an external force, Fex, is directly proportional to the force and inversely proportional to the friction ζ acted by the medium on the particle. We investigate the range of validity of the generalized Stokes law at molecular length scales by employing computer simulations to calculate friction by pulling a tagged particle with a constant force. We thus calculate friction for two model interaction potentials, Lennard-Jones and soft sphere, for several particle sizes, ranging from radius (a) smaller than the solvent particles to three times larger. We next obtain friction from diffusion (D) by using Einstein's relation between diffusion and friction ζ in an unperturbed liquid. We find a quantitative agreement between the two at a small-to-intermediate pulling force regime for all the sizes studied. The law does break down at a large pulling force beyond a threshold value. Importantly, the range of validity of Stokes' scheme to obtain friction increases substantially if we turn off the attractive part of the interaction potential. Additionally, we calculate the viscosity (η) of the unperturbed liquid and find a good agreement with the Stokes–Einstein relation ζ = Cηa for the viscosity dependence with a value of C close to 5 π, which is intermediate between the slip and stick boundary condition. [ABSTRACT FROM AUTHOR]

The multiparticle collision dynamics (MPCD) simulation method is an attractive technique for studying the effects of hydrodynamic interactions in colloidal suspensions because of its flexibility, computational efficiency, and ease of implementation. Here, we analyze an extension of the basic MPCD method in which colloidal particles are discretized with a surface mesh of sensor nodes/particles that interact with solvent particles (MPCD + Discrete Particle or MPCD + DP). We use several situations that have been described analytically to probe the impact of colloidal particle mesh resolution on the ability of the MPCD + DP method to resolve short-ranged hydrodynamic interactions, which are important in crowded suspensions and especially in self-assembling systems that create high volume fraction phases. Specifically, we consider (A) hard-sphere diffusion near a wall, (B) two-particle diffusion, (C) hard-sphere diffusion in crowded suspensions, and (D) the dynamics of aggregation in an attractive colloidal suspension. We show that in each case, the density of sensor nodes plays a significant role in the accuracy of the simulation and that a surprisingly high number of surface nodes are needed to fully capture hydrodynamic interactions. [ABSTRACT FROM AUTHOR]

Identifying the stable surface phases under a given electrochemical conditions serves as the basis for studying the atomistic mechanism of reactions at solid/water interfaces. In this work, we systematically compare the performance of the two main approaches that are used to capture the impact of an aqueous environment, implicit and explicit solvent, on surface energies and phase diagrams. As a model system, we consider the magnesium/water interface with (i) Ca substitution and (ii) proton and hydroxyl adsorption. We show that while the implicit solvent model is computationally very efficient, it suffers from two shortcomings. First, the choice of the implicit solvent parameters significantly influences the energy landscape in the vicinity of the surface. The default parameters benchmarked on solvation in water underestimate the energy of the dissolved Mg ion and lead to spontaneous dissolution of the surface atom, resulting in large differences in the surface energetics. Second, in systems containing a charged surface and a solvated ion, the implicit solvent model may not converge to the energetically stable ionic charge state but remain in a high-energy metastable configuration, representing the neutral charge state of the ion. When these two issues are addressed, surface phase diagrams that closely match the explicit water results can be obtained. This makes the implicit solvent model highly attractive as a computationally-efficient surrogate model to compute surface energies and phase diagrams. [ABSTRACT FROM AUTHOR]

The technological landscape for industrial processes handling asphaltene is evolving at a rapid pace due to the increase in the extraction of heavy crude oil. The main underlying challenges in this regard are the flow assurance, the recovery of the spent solvent, and the sophisticated extractor setup required to develop the process to an industrial scale. The number of studies focused on the handling of the asphaltene at the atomic and molecular scales is growing enormously in order to identify new sustainable solvents for the effective extraction of asphaltene from heavy crude oil or oil-bearing sands. This Perspective focuses on the importance of density functional theory and molecular dynamics simulations to explore the broader range of asphaltene inhibitors, e.g., nanoparticles, ionic liquids, and deep eutectic solvents, to prevent asphaltene precipitation. We provide a concise overview of the major accomplishments, analyze the aspects that require attention, and highlight the path-breaking studies having a significant impact on the process of chemical enhanced oil recovery from heavy crude oil reservoirs primarily based on atomistic and molecular simulations. [ABSTRACT FROM AUTHOR]

We theoretically investigate homogeneous crystal nucleation in a solution containing a solute and a volatile solvent. The solvent evaporates from the solution, thereby continuously increasing the concentration of the solute. We view it as an idealized model for the far-out-of-equilibrium conditions present during the liquid-state manufacturing of organic electronic devices. Our model is based on classical nucleation theory, taking the solvent to be a source of the transient conditions in which the solute drops out of the solution. Other than that, the solvent is not directly involved in the nucleation process itself. We approximately solve the kinetic master equations using a combination of Laplace transforms and singular perturbation theory, providing an analytical expression for the nucleation flux. Our results predict that (i) the nucleation flux lags slightly behind a commonly used quasi-steady-state approximation. This effect is governed by two counteracting effects originating from solvent evaporation: while a faster evaporation rate results in an increasingly larger influence of the lag time on the nucleation flux, this lag time itself is found to decrease with increasing evaporation rate. Moreover, we find that (ii) the nucleation flux and the quasi-steady-state nucleation flux are never identical, except trivially in the stationary limit, and (iii) the initial induction period of the nucleation flux, which we characterize as a generalized induction time, decreases weakly with the evaporation rate. This indicates that the relevant time scale for nucleation also decreases with an increasing evaporation rate. Our analytical theory compares favorably with results from a numerical evaluation of the governing kinetic equations. [ABSTRACT FROM AUTHOR]

The hydrophilic pore morphology and solvent diffusion within model (amphiphilic) polymer membranes are simulated by dissipative particle dynamics (DPD). The polymers are composed of a backbone of 18 covalently bonded A beads to which at regular intervals side chains are attached. The side chains are composed of linear Ap chains (i.e., –A1–A2...Ap) from which two branches, [AsC] and [ArC], split off (s ≤ r). C beads serve as functionalized hydrophilic pendent sites. The branch lengths (s + 1 and r + 1) are varied. Five repeat unit designs (with general formula A3[Ap[AsC][ArC]]) are considered: A2[A3C][A3C] (symmetric branching), A2[A2C][A4C], A2[AC][A5C], A2[C][A6C] (highly asymmetric branching), and A4[AC][A3C]. The distribution of water (W) and W diffusion through nanophase segregated hydrophilic pores is studied. For similar primary length p, an increase in side chain symmetry favors hydrophilic pore connectivity and long-range water transport. C beads located on the longer [ArC] branches reveal the highest C bead mobility and are more strongly associated with water than the C beads on the shorter [AsC] branches. The connectivity of hydrophilic (W and W + C) phases through mapped replica of selected snapshots obtained from Monte Carlo tracer diffusion simulations is in line with trends found from the W bead diffusivities during DPD simulations. The diffusive pathways for protons (H+) in proton exchange membranes and for hydronium (OH−) in anion exchange membranes are the same as for solvents. Therefore, control of the side chain architecture is an interesting design parameter for optimizing membrane conductivities. [ABSTRACT FROM AUTHOR]

Glass formation and reorientational motions are widespread but often-neglected features of deep eutectic solvents although both can be relevant for the technically important ionic conductivity at room temperature. Here, we investigate these properties for two mixtures of ethylene glycol and ZnCl2, which were recently considered superior electrolyte materials for application in zinc-ion batteries. For this purpose, we employed dielectric spectroscopy performed in a broad temperature range, extending from the supercooled state at low temperatures up to the liquid phase around room temperature and beyond. We find evidence for a relaxation process arising from dipolar reorientation dynamics, which reveals the clear signatures of glassy freezing. This freezing also governs the temperature dependence of the ionic dc conductivity. We compare the obtained results with those for deep eutectic solvents that are formed by the same hydrogen-bond donor, ethylene glycol, but by two different salts, choline chloride and lithium triflate. The four materials reveal significantly different ionic and reorientational dynamics. Moreover, we find varying degrees of decoupling of rotational dipolar and translational ionic motions, which can partly be described by a fractional Debye–Stokes–Einstein relation. The typical glass-forming properties of these solvents strongly affect their room-temperature conductivity. [ABSTRACT FROM AUTHOR]

BackgroundMaternal solvent exposure has been suspected to increase offspring cancer risk. The study aimed to evaluate the associations between maternal residential exposure to solvents from industrial pollution during pregnancy and childhood cancer.MethodsThe present study included 15,744 cancer cases (aged 0-19 years at diagnosis) identified from California Cancer Registry and 283,141 controls randomly selected from California Birth Registry (20:1 frequency-matched by birth year: 1998-2016). We examined industrial releases of tetrachloroethylene and 1,1,1-trichloroethane within 3 km of the birth address, while we used a 5 km buffer for carbon disulfide. We calculated the total exposure from all linked Toxic Release Inventory sites during each index pregnancy and assigned "ever/never" and "high/low exposed/unexposed" exposure, using median values. We performed quadratic decay models to estimate cancer risks associated with maternal solvent exposure in pregnancy.Results1,1,1-Trichloroethane was associated with rhabdomyosarcoma (adjusted Odds Ratio (aOR): 1.96; 95% Confidence Interval (CI): 1.16, 3.32) in the "ever exposed" group. Ever exposure to carbon disulfide was associated with increased risks of medulloblastoma (OR = 1.85, 95% CI 1.01, 3.40) and ependymoma (OR = 1.63, 95% CI 0.97, 2.74).ConclusionsOverall, our findings suggested maternal residential exposure to solvents from industrial sources might be associated with elevated childhood cancer risks.

The genus Clostridium is a large and diverse group within the Bacillota (formerly Firmicutes), whose members can encode useful complex traits such as solvent production, gas-fermentation, and lignocellulose breakdown. We describe 270 genome sequences of solventogenic clostridia from a comprehensive industrial strain collection assembled by Professor David Jones that includes 194 C. beijerinckii, 57 C. saccharobutylicum, 4 C. saccharoperbutylacetonicum, 5 C. butyricum, 7 C. acetobutylicum, and 3 C. tetanomorphum genomes. We report methods, analyses and characterization for phylogeny, key attributes, core biosynthetic genes, secondary metabolites, plasmids, prophage/CRISPR diversity, cellulosomes and quorum sensing for the 6 species. The expanded genomic data described here will facilitate engineering of solvent-producing clostridia as well as non-model microorganisms with innately desirable traits. Sequences could be applied in conventional platform biocatalysts such as yeast or Escherichia coli for enhanced chemical production. Recently, gene sequences from this collection were used to engineer Clostridium autoethanogenum, a gas-fermenting autotrophic acetogen, for continuous acetone or isopropanol production, as well as butanol, butanoic acid, hexanol and hexanoic acid production.

Cytoskeletal gels are engineered prototypes that mimic the contractile behavior of a cell in vitro. They are composed of an active polymer matrix and a liquid solvent. Their contraction kinetics is governed by two dynamic phenomena: mechanotransduction (molecular motor activation) and solvent diffusion. In this paper, we solve the transient problem for the simple case of a thin gel slab in uniaxial contraction under two extreme conditions: motor-limited or slow motor (SM) activation regime, and diffusion-limited or fast motor (FM) activation regime. The former occurs when diffusion is much faster than mechanotransduction, while the latter occurs in the opposite case. We observe that in the SM regime, the contraction time scales as t / t 0 ∼ (λ / λ 0) − 3 , with t 0 being the nominal contraction time, and λ and λ 0 being the final and initial stretches of the slab. t 0 is proportional to 1 / w ˙ , where w ˙ is the average mechanical power generated by the molecular motors per unit reference (dry polymer) volume. In the FM regime, the contraction time scales as t / t 1 ∼ (1 − λ / λ 0) 2 , with t 1 being the nominal contraction time, here proportional to the ratio L 2 / D , where L is the reference (dry polymer) thickness, and D is the diffusivity of the solvent in the gel. The transition between the SM and FM regimes is defined by a characteristic power density w ˙ ∗ , where w ˙ ≪ w ˙ ∗ gives the SM regime and w ˙ ≫ w ˙ ∗ gives the FM regime. Intuitively, w ˙ ∗ is proportional to D / L 2 , where, at a given power density w ˙ , a thinner gel slab (smaller L) or including smaller solvent molecules (higher D) is more likely to be in the SM regime given that solvent diffusion will occur faster than motor activation. [ABSTRACT FROM AUTHOR]

Deep eutectic solvents (DESs) emerged as potential alternative solvent media in multiple areas, including biomolecular (cryo)preservation. Herein, we studied the stability of a small protein (ubiquitin) in water and a betaine-glycerol-water (B:G:W) (1:2:ζ; ζ = 0, 1, 2, 5, 10) DES, through molecular dynamics. An AMBER-based model that accurately describes the density and shear viscosity of the DES is proposed. We find that water molecules are largely trapped in the solvent, precluding the formation of a full hydration layer, seemingly opposite to osmolytes' preferential exclusion/preferential hydration mechanism. Although the protein is stable in the DES, structural fluctuations are largely suppressed and only recovered upon sufficient hydration. This is explained by a solvent-slaving mechanism where β-fluctuations are key, with the non-monotonic hydration of some amino acids with the water content providing an explanation to the non-monotonic folding of some proteins in aqueous DESs. A major thermal stability enhancement in the DES is also observed, caused by a similar slowdown of the backbone torsional dynamics. Our results support a kinetic stabilization of the protein in the DES, whereas a possible thermodynamic stabilization does not follow a preferential hydration or water entrapment mechanism. [ABSTRACT FROM AUTHOR]

For photosensitive polyurethane systems, reactive diluents are indispensable components whose main role is to reduce the viscosity of the polyurethane prepolymer to meet the requirements of the photocurable 3D printing technology for high fluidity of the precursor solution. Generally, the reactive diluent would be involved in the photocuring reaction, which in turn has a remarkable impact on the mechanical, reaction kinetics, and thermodynamic characteristics of the photosensitive polyurethane system. However, this feature is usually neglected in the study of photosensitive urethane acrylate (PUA) systems, so there is a considerable necessity to investigate the mechanism of active diluents in the photocured reaction of PUA systems. In this work, the effects of α-methyl groups along the chains of diluent molecules on the photoreaction kinetics, photocurable 3D printing, mechanical and mechanical properties, and thermodynamic characteristics of PUAs were investigated employing hydroxyethyl methacrylate and hydroxyethyl acrylate as active diluents, respectively. The relationship between chemical structure and kinetics of PUA systems was also elucidated by using dynamic mechanical analysis tests. The results demonstrated that the α-methyl group blocks the migration of reactive radicals, reduces the efficiency of the photoreaction, and causes an increase in the rigidity and strength of the molecular chain. This study not only revealed the effect of α-methyl on the kinetic mechanical and thermal performance of PUA systems but also paves the way for the development of a new class of photosensitive PUA materials used for the photocurable 3D printing technology. [ABSTRACT FROM AUTHOR]

The Adaptive Solvent-Scaling (AdSoS) scheme [J. Chem. Phys. 155 (2021) 094107] is an adaptive-resolution approach for performing simulations of a solute embedded in a fine-grained (FG) solvent region surrounded by a coarse-grained (CG) solvent region, with a continuous FG ↔ CG switching of the solvent resolution across a buffer layer. Instead of relying on a distinct CG solvent model, AdSoS is based on CG models defined by a dimensional scaling of the FG solvent by a factor s, accompanied by the s-dependent modulation of its mass and interaction parameters. The latter changes are designed to achieve an isomorphism between the dynamics of the FG and CG models, and to preserve the dispersive and dielectric solvation properties of the solvent with respect to a solute at FG resolution. As a result, the AdSoS scheme minimizes the thermodynamic mismatch between different regions of the adaptive-resolution system. The present article generalizes the scheme initially introduced for a pure atomic liquid in slab geometry to more practically relevant situations involving (i) a molecular dipolar solvent (e.g., water); (ii) a radial geometry (i.e., spherical rather than planar layers); and (iii) the inclusion of a solute (e.g., water molecule, dipeptide, ion, or ion pair). [ABSTRACT FROM AUTHOR]

We have studied diffusion and thermodiffusion in the ternary system polystyrene + toluene + cyclohexane over the entire composition range of the binary solvent toluene + cyclohexane and for polymer concentrations up to 0.1 mass fractions by multi-color optical beam deflection. The polystyrene molar masses were 4.88 and 17.90 kg/mol. The inversion problem of the contrast factor matrix could be avoided by reasonable a priori assumptions about the diffusion eigenvectors. The fast mode of the bimodal dynamics is attributed to the interdiffusion of the two solvents at constant polymer concentration, whereas the slow mode is due to the diffusion of the polymer with respect to the binary solvent. The amplitude of the fast mode vanishes in the pure toluene and the pure cyclohexane limits of the mixed solvent. The amplitude of the slow mode increases with polymer concentration. The composition and temperature dependence of the slow diffusion eigenvalue, the hydrodynamic correlation length, and the Soret coefficient of the polymer reflect the transition from a good to a theta solvent with increasing cyclohexane content and with decreasing temperature. Due to cross diffusion, cyclohexane reverses its migration direction between the fast and the slow mode, leading to a positive thermodiffusion but a negative Soret coefficient. The polymer thermodiffusion coefficients during the slow mode vary by approximately a factor of two, depending on the solvent composition. Rescaling with the solvent viscosity collapses all data onto a single master curve with an extrapolated value of ηDT ≈ 6 × 10−15 Pa m2 K−1 in the dilute limit. This value is well known from various other binary polymer/solvent mixtures. [ABSTRACT FROM AUTHOR]

Polariton chemistry may provide a new means to control molecular reactivity, permitting remote, reversible modification of reaction energetics, kinetics, and product yields. A considerable body of experimental and theoretical work has already demonstrated that strong coupling between a molecular vibrational mode and the confined electromagnetic field of an optical cavity can alter chemical reactivity without external illumination. However, the mechanisms underlying cavity-altered chemistry remain unclear in large part because the experimental systems examined previously are too complex for detailed analysis of their reaction dynamics. Here, we experimentally investigate photolysis-induced reactions of cyanide radicals with strongly-coupled chloroform (CHCl3) solvent molecules and examine the intracavity rates of photofragment recombination, solvent complexation, and hydrogen abstraction. We use a microfluidic optical cavity fitted with dichroic mirrors to facilitate vibrational strong coupling (VSC) of the C–H stretching mode of CHCl3 while simultaneously permitting optical access at visible wavelengths. Ultrafast transient absorption experiments performed with cavities tuned on- and off-resonance reveal that VSC of the CHCl3 C–H stretching transition does not significantly modify any measured rate constants, including those associated with the hydrogen abstraction reaction. This work represents, to the best of our knowledge, the first experimental study of an elementary bimolecular reaction under VSC. We discuss how the conspicuous absence of cavity-altered effects in this system may provide insights into the mechanisms of modified ground state reactivity under VSC and help bridge the divide between experimental results and theoretical predictions in vibrational polariton chemistry. [ABSTRACT FROM AUTHOR]

Absorption spectra of the solvatochromic dye 2,6-diphenyl-4-2,4,6-triphenyl-1-pyridinophenolate (B30) were measured in seven solvents of varying polarity over temperature ranging from each solvent's freezing point to 300 K. The excitation energies and their variances allowed calculations of the solvent reorganization energies, reorganization free energies and reorganization entropies as functions of temperature. The entropies of solvent packing around the chromophore are found to make major contributions to the reorganization free energies. The variances of the excitation energies depend only weakly on temperature, in disagreement with an expression that is often used for solvent reorganization free energies. Polar solvents reduce the transition dipole strength of B30's long-wavelength absorption band, probably because interactions with the solvent enhance the charge-transfer character of the transition. The dipole strength drops further at low temperatures. [ABSTRACT FROM AUTHOR]

Intramolecular electron transfer between two biphenyl groups linked by an androstane spacer and excitation of the pyridinium-N-phenolate betaine dye B30 to the first excited singlet state are studied by quantum/classical molecular-dynamics simulations at temperatures between 150 and 300 K in solvents with a range of polarities. Temperature dependences of the solvent reorganization energies, free energies, entropies, and the inhomogeneous broadening of B30's absorption band are examined. The variances of fluctuations of the energy gap between the reactant and product states do not have the direct proportionality to temperature that often is assumed to hold. An explanation for the observations is suggested. [ABSTRACT FROM AUTHOR]

The aluminum ion battery (AIB) is a promising technology, but there is a lack of understanding of the desired nature of the batteries' electrolytes. The ionic charge carriers in these batteries are not simply Al3+ ions but the anionic AlCl4− and Al2Cl7−, which form in the electrolyte. Using computational analysis, this study illustrates the effect of mole ratios and organic solvents to improve the AIB electrolytes. To this end, molecular dynamics simulations were conducted on varying ratios forming acidic, neutral, and basic mixtures of the AlCl3 salt with 1-ethyl-3-methylimidazolium chloride (EMImCl) ionic liquid (IL) and an organic solvent electrolyte [dichloromethane (DCM) or toluene]. The data obtained from diffusion calculations indicates that the solvents could improve the transport properties. Both DCM and toluene lead to higher diffusion coefficients, and higher conductivity. Detailed calculations demonstrated solvents can effectively improve the formation of AlCl3⋯Cl (AlCl4−) and AlCl4−···AlCl4− (Al2Cl7−) especially in acidic mixtures. The densities, around 1.25 g/cm3 for electrolyte mixtures of AlCl3-EMImCl, were consistent with experiment. These results, in agreement with experimental findings, strongly suggest that DCM in acidic media with AlCl3 and EMImCl might provide a promising basis for battery development. [ABSTRACT FROM AUTHOR]

How to fabricate perpendicularly oriented domains (PODs) of lamellar and cylinder phases in block copolymer thin films remains a major challenge. In this work, via a coarse-grained molecular dynamics simulation study, we report a solvent evaporation strategy starting from a mixed solution of A-b-B-type diblock copolymers (DBCs) and single-chain nanoparticles (SCNPs) with the same composition, which is capable of spontaneously generating PODs in drying DBC films induced by the interface segregation of SCNPs. The latter occurs at both the free surface and substrate and, consequently, neutralizes the interface selectivity of distinct blocks in DBCs, leading to spontaneous formation of PODs at both interfaces. The interface segregation of SCNPs is related to the weak solvophilicity of the internal cross-linker units. A mean-field theory calculation demonstrates that the increase in the chemical potential of SCNPs in the bulk region drives their interface segregation along with solvent evaporation. We believe that such a strategy can be useful in regulating the PODs of DBC films in practical applications. [ABSTRACT FROM AUTHOR]

This paper presents the molecular dynamics simulation of 1 mol kg−1 LiPF6 in a binary solvent of ethylene carbonate (EC) and dimethylcarbonate, which is a representative electrolyte solution for lithium-ion batteries. The simulation successfully reproduced the diffusion coefficient, ionic conductivity, and shear viscosity as functions of EC content at 300 K, which had been experimentally determined in our previous study. The Yukawa potential was adopted to model intercharge interactions to reduce computational costs, which consequently allowed us to precisely calculate the conductivity and viscosity by directly integrating time-correlation functions without explicitly modeling the molecular polarization. Breaking down microscopic current correlation functions into components revealed that, whereas the cation–anion attractive interaction dominantly impedes the conduction when the EC content is low, it is the cation–cation and anion–anion repulsive interactions that reduce the conductivity at a high EC content. An analysis of the pressure correlations revealed that all components positively contribute to the viscosity in the binary solvent without the electrolyte. On the other hand, negative terms are observed in five out of six cross correlations in the presence of the electrolyte, implying that these correlations negatively contribute to the shear stress and entropy production, both of which are net positive. [ABSTRACT FROM AUTHOR]

We present a theoretical study on the structural and electronic properties of the p-dimethylamino-cinnamaldehyde (DMACA) merocyanine molecule in solvents of different polarities by combining the free energy gradient and the average solvent electrostatic configuration methods via an iterative procedure based on the sequential quantum mechanics/molecular mechanics hybrid methodology. Studying such a system in solution is a crucial step for understanding the solvent effects on its properties, which can have implications in fields such as optoelectronics and biophysics. We found that the DMACA molecule presents different geometries in nonpolar and polar solvents, changing from a polyene-like structure with a pyramidal dimethylamino group (in gas phase or nonpolar solvents) to a cyanine-like structure with a planar dimethylamino group in water due to the stabilizing effect of hydrogen bonds between DMACA and water. The molecular absorption spectrum showed a significant change, increasing solvent polarity with a large shift of the lower energy band, while the other two low lying bands did not shift significantly. The study accurately described the solvatochromic shift of the lowest-energy band and analyzed the structure of the excited states in terms of the one-electron transition density matrix, which showed that the dominant excited state (associated with the first lower energy band) is characterized by a local excitation on the benzene ring with charge transfer character to the carbon conjugated segment. [ABSTRACT FROM AUTHOR]

Clusters are considered to become increasingly significant for elaborating the nanocrystal's formation mechanism. However, capturing the clusters with high chemical potential is challenging because of the lack of effective strategies. In this work, the key role of ligand–solvent interaction has been revealed for the stabilization of clusters in silver telluride synthesis. The Flory interaction coefficient that comprehensively regards the temperature and dispersion, polarity, and hydrogen bonding of the solvent has been used to evaluate the ligand–solvent interaction and thus assist in the design of synthetic systems. Small silver telluride clusters have been successfully captured, and the composition of the smallest cluster is determined as Ag7Te8(SCy)2 (SCy represents the ligand). This work provides new insights into the design of cluster/nanocrystal synthesis systems and paves the way to revealing the mechanism of precursor–cluster–nanocrystal conversion. [ABSTRACT FROM AUTHOR]

Classical molecular dynamics simulations of water in ionic and dipolar solvents were used to interpret the far-infrared (FIR) rotation/libration spectra of "solitary water" in terms of water's rotational dynamics and interactions with solvents. Seven solvents represented by nonpolarizable all-atom force fields and a series of idealized variable-charge solvents were used to span the range of solvent polarities (hydrogen bonding) studied experimentally. Simulated spectra capture the solvent dependence observed, as well as the relationship between the frequencies of water libration (νL) and OH stretching bands (νOH). In more strongly interacting solvents, simulated νL are ∼20% higher than those of experiment. In all solvents, the simulated spectra are composites of rotational motions about the two axes perpendicular to water's dipole moment, and the different frequencies of these two motions are responsible for the breadth of the libration band and the bimodal shape observed in halide ionic liquids. Simulations overestimate the separation of these two components in most solvents. The character of water rotational motions changes markedly with solvent polarity, from quasi-free rotation in nonpolar and weakly polar solvents to highly constrained libration in strongly hydrogen bonding environments. The changeover to librational motions dominating the spectrum occurs between solvents such as benzene (νL ∼ 250 cm−1) and acetonitrile (νL ∼ 400 cm−1). For solvents in the latter category, the mean frequency of the experimental FIR band provides a direct measure of mean-squared torques and, therefore, force constants associated with interactions constraining water's librational motion. [ABSTRACT FROM AUTHOR]

Transport properties are essential for the understanding and modeling of electrochemical cells, in particular complex systems like lithium-ion batteries. In this study, we demonstrate how a certain degree of freedom in the choice of variables allows us to efficiently determine a complete set of transport properties. We apply the entropy production invariance condition to different sets of electrolyte variables and obtain a general set of formulas. We demonstrate the application of these formulas to an electrolyte typical for lithium-ion batteries, 1M lithium hexafluoro-phosphate in a 1:1 wt. % mixture of ethylene and diethyl carbonates. While simplifications can be introduced, they provide inadequate predictions of conductivity and transport numbers, and we argue that a full matrix of Onsager coefficients is needed for adequate property predictions. Our findings highlight the importance of a complete set of transport coefficients for accurate modeling of complex electrochemical systems and the need for careful consideration of the choice of variables used to determine these properties. [ABSTRACT FROM AUTHOR]

Here, we report the synthesis of tetrahydroquinolines between newly developed N-benzylhydroxylamine reagents and alkenes using HFIP as a solvent. This transformation is notably applicable to highly electronically deactivated styrenes and aliphatic alkenes, expanding the range of tetrahydroquinolines attainable. [ABSTRACT FROM AUTHOR]

This study explores the versatile binding properties of a tetrapodal ligand framework with nickel, demonstrating significant ligand fluxionality through the interconversions of several complexes. Kinetic studies using UV-vis and NMR techniques underscore the pivotal role of solvent coordination in initiating these dynamic processes. A unique reverse-dative Ni → Ag interaction provides another approach in modifying nickel's geometry. [ABSTRACT FROM AUTHOR]

A 2D MOF, {[Co(tatrz)(ipa)]·H2O}n (1), with mixed ligands tatrz and ipa was isolated. Solvent exchange experiment indicated that the water molecule can be replaced by DMF as evidenced by the SC--SC transformation product of {[Co(tatrz)(ipa)]·DMF}n (2). When 1 is immersed in the tatrz solution, {[Co(tatrz)(ipa)(H2O)]·(tatrz)0.5}n (3) can be obtained, showing SC--SC transformation. Importantly, 3 represents the first luminescent sensor for frankincense. [ABSTRACT FROM AUTHOR]

Relationships between catalyst synthesis, structure and performance were investigated. Precise nanoparticle size control was achieved by tailoring solvent volume, drying temperature and solvent polarity. Catalyst performance was rationalised using a novel multidimensional correlation matrix, which considered synthetic, structural and catalytic data. This unique matrix can aid the design of improved catalysts. [ABSTRACT FROM AUTHOR]

A guide has been developed, highlighting various sustainability criteria of solvents used in the paints and coatings industry. The guide differs from previous, pharmaceutical-industry-focused guides both in the nature of the solvents included, and in the scoring of criteria, taking into account typical paints and coatings applications. The guide scores are, inevitably, subject to change, for example, if newer routes to biobased solvents become more widespread, or as further toxicology assessments are conducted, however it is intended as a tool to inform choices at R&D stages where full LCA may not be practical. [ABSTRACT FROM AUTHOR]

We report three new polymers, based on mechanically interlocked inorganic–organic rotaxanes. They are made in very mild conditions and involve pyrimidine head groups binding to copper(ii) linking units. A two-dimensional 6,3 net and a three-dimensional 10,3b net are found depending on the solvent used in the reaction. [ABSTRACT FROM AUTHOR]

We reported a novel donor–acceptor complex with near-infrared emission of 735 nm. During the hierarchical self-assembly process, the supramolecular system twisted into a micro-helix with red emission, depending on both crystal thickness and used solvent, despite the nonpolar structure. It is revealed that the uniform alignment of cyano groups along the stacking columns and the solvent effect induces the twisting. This research provides an innovative approach for designing helical organic micro/nanostructures and near-infrared emission materials. [ABSTRACT FROM AUTHOR]

Background: 3-Hydroxybutyrate, also called β-hydroxybutyrate, is a significant constituent of ketone bodies. Previous observational and experimental studies have suggested that ketogenic diet, especially 3-hydroxybutyrate, may have a protective effect against cardiovascular disease. However, the relationship between ketone bodies, especially 3-hydroxybutyrate, and aortic dissection remains uncertain. Materials and methods: Publicly accessible data from genome-wide association study (GWAS) was utilized to obtain information on ketone bodies, including 3-hydroxybutyrate, acetoacetate and acetone as exposure respectively, while GWAS data on aortic dissection was used as outcome. Subsequently, two-sample Mendelian randomization (MR) analysis was conducted to examine the potential relationship between ketone bodies and aortic dissection. Then, reverse and multivariate Mendelian randomization analyses were performed. Additionally, sensitivity tests were conducted to assess the robustness of MR study. Results: The inverse-variance weighted (IVW) method of Mendelian randomization analysis of gene prediction observed a negative correlation between 3-hydroxybutyrate and risk of aortic dissection (OR 0.147, 95% CI 0.053–0.410). Furthermore, consistent findings were obtained through the implementation of the weighted median, simple mode, Mendelian randomization-Egger (MR-Egger), and weighted mode methods. After adjusting acetoacetate (OR 0.143, 95% CI 0.023-0.900) or acetone (OR 0.100, 95% CI 0.025–0.398), MR analysis of gene prediction still observed a negative correlation between 3-hydroxybutyrate and risk of aortic dissection. No indications of heterogeneity or pleiotropy among the SNPs were detected. Conclusion: The findings from the MR analysis demonstrated that genetically predicted 3-hydroxybutyrate exhibits a protective effect against aortic dissection. [ABSTRACT FROM AUTHOR]

In this study, we synthesized a variety of indole derivatives using commercially available 2,5‐dimethoxybenzaldehyde 18 as a starting material. The synthetic route involves a sequential usage of Knoevenagel and Fischer indolization reactions as key steps and the Fischer indolization is facilitated by deep eutectic solvent (DES) such as L‐tartaric acid/dimethylurea (TA:DMU). All the compounds prepared here are characterized by HRMS, 1H‐NMR and 13C‐NMR data. The methodology described in this study showcases the utility of deep eutectic solvents in facilitating the synthesis of diverse indole derivatives, thereby expanding the toolkit of sustainable synthetic methodologies. These compounds are medicinally important and play a key role as an effective template in Kinase inhibitors (CK2). Various functionalized indeno[1,2‐b]indole scaffolds synthesized here might be valuable as novel inhibitors of human CK2. Elevated levels of protein kinase CK2, previously known as casein kinase 2 or II, have been linked to higher cell growth and proliferation in both normal and cancerous cells. [ABSTRACT FROM AUTHOR]

α-Cyanophosphonates, which are useful reagents for the Horner–Wittig reaction, were synthesized under solvent-free conditions by using a choline chloride–zinc chloride deep-eutectic solvent (DES) as a catalyst. This is only the second report on the synthesis of these compounds. In the previous report, diethyl trimethylsilyl phosphite was used as a reagent and TiCl4 as a catalyst, whereas in this study, both the reagent (triphenylphosphine) and the catalyst (choline chloride–zinc chloride DES) are cheaper, more readily available, and less harmful than those used in the previous work. Moreover, the process involves an interesting cascade reaction between a β-nitrostyrene and two equivalents of triphenyl phosphite, leading to the desired product by a new synthetic route. The products can be used in the pharmaceutical and agricultural industries, in addition to their synthetic applications in the preparation of α,β-unsaturated nitriles. The reactions were completed on using 20 mol% of DES at 80 °C in six hours. Ten different β-nitrostyrenes were synthesized in yields of 55–87% after purification. β-Nitrostyrenes containing electron-donating groups showed higher yields. The reaction failed when aliphatic or heteroaromatic nitroalkenes or β-nitrostyrenes with electron-withdrawing substituents were employed. Finally, three plausible mechanistic routes are proposed for the reaction, starting with the nucleophilic addition of triphenyl phosphite to the carbon, nitrogen, or oxygen atom in the α-position. [ABSTRACT FROM AUTHOR]

The interface between electrocatalyst and electrolyte is highly dynamic. Even in absence of major structural changes, the intermediate coverage and interfacial solvent are bias and time dependent. This is not accounted for in current kinetic models. Here, we study the kinetics of the hydrogen evolution, ammonia oxidation and oxygen reduction reactions on polycrystalline Pt with distinct intrinsic rates and intermediates (e.g. *H, *OH, *NH2, *N). Despite these differences, we discover shared relationships between the pre-exponential factor and the activation energy that we link to solvation kinetics in the presence of electronic excess charge and charged intermediates. Further, we study dynamic changes of these kinetic parameters with a millisecond time resolution during electrosorption and double layer charging and dynamic *N and *NO poisoning. Finally, we discover a pH-dependent activation entropy that explains non-Nernstian overpotential shifts with pH. In sum, our results demonstrate the importance of accounting for a bias and time-dependent interfacial solvent and catalyst surface. Interfacial ion solvation is omnipresent in electrochemistry. Sarabia et al. now explore solvation kinetics with a millisecond time resolution and shine light on the critical role of the solvent during dynamic catalyst and electrosorption kinetics. [ABSTRACT FROM AUTHOR]

Two new salts of a mononuclear tripodal Fe(II) complex were prepared, using ClO4- and Cl-. The ClO4- sample (1) remained HS at low temperatures, similar to the previously reported BF4- analogue. Crystallising with the Cl- anion (2) led to a markedly different crystal packing arrangement, and engen- dered SCO activity. This has been correlated to the lower crystal packing density in 2 and the coordination complex conformational differences arising due to the packing motifs of 1 and 2. Further, solvent ordering effects have been proposed to facilitate spin transition behaviour in 2. [ABSTRACT FROM AUTHOR]

The COVID-19 pandemic of 2020, marked by stringent lockdowns and reduced human activity, resulted in a significant decrease in air pollutant emissions. This study investigates the impact of these altered atmospheric conditions on human health by focusing on Volatile Organic Compounds (VOCs) such as benzene, toluene, and meta-xylene (BTX), comparing data from before, during, and after the pandemic lockdowns. The objectives were to assess changes in Total VOC (TVOC) concentrations and to evaluate the associated health risks, particularly Lifetime Cancer Risk (LCR) from benzene exposure. Analysis of the data revealed a notable reduction in TVOCs during the 2020 lockdown, with average concentrations of 12.15 ± 20.49 µg/m3 in 2019, 8.08 ± 5.50 µg/m3 in 2020, and 5.12 ± 7.56 µg/m3 in 2021. LCR values also fluctuated, with averages of 1.12 × 10−5, 1.23 × 10−5, and 6.91 × 10−6 or pre-pandemic, during-pandemic, and post-pandemic periods, respectively. The findings highlight the potential effectiveness of lockdowns in reducing air pollution and underscore the need for continued, targeted environmental policies to improve public health. [ABSTRACT FROM AUTHOR]

Herein, we report on the translation of a small scale ball‐milled amidation protocol into a large scale continuous reactive extrusion process. Critical components to the successful translation were: a) understanding how the different operating parameters of a twin‐screw extruder should be harnessed to control prolonged continuous operation, and b) consideration of the physical form of the input materials. The amidation reaction is applied to 36 amides spanning a variety of physical form combinations (liquid‐liquid, solid–liquid and solid‐solid). Following this learning process, we have developed an understanding for the translation of each physical form combination and demonstrated a 7‐hour reactive extrusion process for the synthesis of an amide on 500 gram scale (1.3 mols of product). [ABSTRACT FROM AUTHOR]

Ionic liquids (ILs) and deep eutectic solvents (DESs) have tremendous potential for reactive capture and conversion (RCC) of CO2 due to their wide electrochemical stability window, low volatility, and high CO2 solubility. There is environmental and economic interest in the direct utilization of the captured CO2 using electrified and modular processes that forgo the thermal- or pressure-swing regeneration steps to concentrate CO2, eliminating the need to compress, transport, or store the gas. The conventional electrochemical conversion of CO2 with aqueous electrolytes presents limited CO2 solubility and high energy requirement to achieve industrially relevant products. Additionally, aqueous systems have competitive hydrogen evolution. In the past decade, there has been significant progress toward the design of ILs and DESs, and their composites to separate CO2 from dilute streams. In parallel, but not necessarily in synergy, there have been studies focused on a few select ILs and DESs for electrochemical reduction of CO2, often diluting them with aqueous or non-aqueous solvents. The resulting electrode–electrolyte interfaces present a complex speciation for RCC. In this review, we describe how the ILs and DESs are tuned for RCC and specifically address the CO2 chemisorption and electroreduction mechanisms. Critical bulk and interfacial properties of ILs and DESs are discussed in the context of RCC, and the potential of these electrolytes are presented through a techno-economic evaluation. [ABSTRACT FROM AUTHOR]

Hydrophobic deep eutectic solvents (HDESs) are a new generation of water-immiscible solvents that have shown potential as green and sustainable reaction media for biocatalytic applications. In this study, esterification of tyrosol and hydroxytyrosol catalysed by Novozym 435 (Candida antarctica lipase B immobilised on acrylic resin) was taken as a model reaction to examine the feasibility of using HDESs as solvents for acylation reactions and the impacts of the components and physicochemical properties of the HDESs on the enzymatic performance. 21 HDESs were screened. Yields as high as 95.1% could be achieved within 2 h of reaction in an HDES, comparable to or even better than the results obtained in organic solvents. The enzymatic reactions were favoured in the HDES comprising a tertiary alcohol instead of a secondary/ primary one as the hydrogen bond acceptor (HBA). Inverse correlations were found between enzyme activity and the polarity and viscosity of the HDES. Carboxylic acid-based eutectic solvents can play a dual role as both a reaction medium and a substrate reservoir for the acylation reaction. These findings provide valuable guidelines for selecting HDESs for biocatalytic applications. [ABSTRACT FROM AUTHOR]

Here we present a novel divergent one-step oxidation strategy for the synthesis of bis(1,2,3-triazole) and 1,1’-azobis-1,2,3-triazole using readily available glyoxal dihydrazone as the starting material. Using MnO2 as the oxidant, bis(1,2,3-triazole) could be obtained in 50% yield employing CCl4 as solvent at 18°C. Changing the oxidant to KMnO4 and the solvent to CH2Cl2 produced 1,1’-azobis-1,2,3-triazole as the main product. This provides an efficient strategy for the generation of bis(1,2,3-triazole) and 1,1’-azobis-1,2,3-triazole. We propose that this approach may be used for the construction of other long N-chain structures. [ABSTRACT FROM AUTHOR]

Solution enthalpies of paracetamol, ΔsolH, in choline chloride–ethylene glycol–water mixtures were evaluated at 298.15 K. Solvatochromic UV–vis shifts of five different probes (4-nitroaniline, 4-nitroanisole, 4-nitrophenol, N,N-dimethyl-4-nitroaniline and 2,6-diphenyl-4-(2,4,6-triphenylpyridinium-1-yl)phenolate) were also assessed for the same mixtures at the same temperature in order to compute the corresponding Kamlet–Taft parameters, α, β, and π*. Quantitative structure–property relationships (QSPR) between ΔsolH and the solvatochromic parameters were established to investigate the solution processes under consideration. Due to the small variability in the solvent parameters, a further set of eight pure solvents were considered. The behavior of paracetamol in eutectic mixtures is shown to be not significantly different from its behaviour in the pure solvents. The solvents' basicity measured by β, is the most relevant factor modeling the solution process of this solute in the total set of solvents. [ABSTRACT FROM AUTHOR]

In this work, an easy, safe, simple, and efficient pH‐switchable deep eutectic solvents (DESs)‐based liquid phase microextraction followed by high‐performance liquid chromatography‐diode array detector analysis was developed for the determination of 1,3‐dimethylamylamine (DMAA). The switchability of the obtained DESs was investigated by changing the pH. Then the best‐selected DES was characterized and the application of the selected DES in the extraction of DMAA from sports nutrition and bodybuilding supplements was investigated. The DES synthesized from l‐menthol: oleic acid in a molar ratio of 1:2 had the highest efficiency in the extraction of the target compound. Under the optimum conditions, (50 µL of DES, 100 µL of 4 mol/L KOH, 100 µL of 4 mol/L HCl, extraction time of 40 s and without salt addition) the calibration graph was linear in the range of 0.05–100 µg/kg and limit of detection was 0.02 µg/kg. The relative standard deviations including intra‐day and inter‐day for 10.0 µg/kg of DMAA in real samples were 2.7% (n = 7) and 5.3% (n = 7), respectively. The enrichment factor and percentage extraction recovery of the method were 283 and 85%, respectively. The relative recoveries for DMAA in different samples were in the range of 90%–109%. [ABSTRACT FROM AUTHOR]

Pharmaceuticals and personal care products (PPCPs) which include antibiotics such as tetracycline (TC) and ciprofloxacin (CIP), etc., have attracted increasing attention worldwide due to their potential threat to the aquatic environment and human health. In this work, a facile sol-gel method was developed to prepare tungsten-doped TiO2 with tunable W5+/W6+ ratio for the removal of PPCPs. The influence of solvents in the synthesis of the three different tungsten precursors doped TiO2 is also taken into account. WCl6, ammonium metatungstate (AMT), and Na2WO4●2H2O not only acted as the tungsten precursors but also controlled the tungsten ratio. The photocatalyst prepared by WCl6 as the tungsten precursor and ethanol as the solvent showed the highest photodegradation performance for ciprofloxacin (CIP) and tetracycline (TC), and the photodegradation performance for tetracycline (TC) was 2.3, 2.8, and 7.8 times that of AMT, Na2WO4●2H2O as the tungsten precursors and pristine TiO2, respectively. These results were attributed to the influence of the tungsten precursors and solvents on the W5+/W6+ ratio, sample crystallinity and surface properties. This study provides an effective method for the design of tungsten-doped TiO2 with tunable W5+/W6+ ratio, which has a profound impact on future studies in the field of photocatalytic degradation of PPCPs using an environmentally friendly approach. [ABSTRACT FROM AUTHOR]

This review examines the role of deep eutectic solvents (DESs) in the biorefinery process. It covers the characteristics and classification of two‐component DESs, their preparation methods, and their physicochemical properties. The various applications of DES systems in biomass pretreatment, including lignin and hemicellulose removal, production of cellulose nanofibers, and the extraction of proteins, lipids, and phenolic compounds, among others, are explored. The synthesis of platform molecules using DES is also discussed. Finally, this review provides some tools that may be useful for researching the involvement of DES systems in high‐ or low‐biomass biorefineries. [ABSTRACT FROM AUTHOR]