This review article summarizes the reported crystallographically determined structures of compounds containing a hydrated metal ion and the reported structures of hydrated metal ions in aqueous solution. A short overview of the methods available to s...
Data-driven flow forecasting models, such as Artificial Neural Networks (ANNs), are increasingly used for operational flood warning systems. In this research, we systematically evaluate different machine learning techniques (random forest and decisio...
Liquid crystals (LCs) have become indispensable materials in everyday life, with their applications ranging from high-resolution television displays to being a part of sophisticated and modern equipment for telecommunications and sensing purposes. Va...
Published solubility data for 4,5-dihydroxyanthraquinone-2-carboxylic acid dissolved in several organic solvents of varying polarity and hydrogen-bonding character are used to calculate the Abraham model solute descriptors. Calculated descriptor valu...
Ionic perturbation of water has important implications in various chemical, biological and environmental processes. Previous studies revealed the structural and dynamical perturbation of water in the presence of ions, mainly with concentrated electro...
An experimental and computational study on the hydrolysis of Al3+ in aqueous solutions is here reported. Speciation model and formation constants were determined by potentiometric titrations at T = 298.15 K, 0.1 ≤ I/mol L−1 ≤ 1 in aqueous...
Lyotropic liquid crystals (LLCs) are liquids that have crystalline structures. LLCs as drug delivery systems that can deliver hydrophobic, hydrophilic, and amphiphilic agents. Due to their unique phases and structures, LLCs can protect both small mol...
An overview of solvent replacement strategies shows that there is great progress in green chemistry for replacing hazardous di-polar aprotic solvents, such as N,N-dimethylformamide (DMF), 1-methyl-2-pyrrolidinone (NMP), and 1,4-dioxane (DI), used in...
Experimental solubilities were determined for 31 solid nonelectrolyte organic compounds dissolved in tert-butyl acetate at 298.15 K. Results of the experimental measurements were combined with published mole fraction solubility data for two lipid-low...
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 prob...
This review article is devoted to the colloidal properties of fullerene solutions. According to generally accepted understandings, all solvents in relations to fullerenes are divided into “good”, “poor”, and “reactive&rd...
The UV/Vis absorption energies (νmax) of different solvatochromic probes measured in co-solvent/water mixtures are re-analyzed as a function of the average molar concentration (Nav) of the solvent composition compared to the use of the mole fracti...
Ionic liquids exhibit distinctive solvation and reactive properties, making them highly relevant for applications in energy storage, catalysis, and CO2 capture. However, their complex molecular interactions, including proton transfer and physisorptio...
Drug solubility is one of the most significant physicochemical properties as it is related to drug design, formulation, quantification, recrystallization, and other processes, so understanding it is crucial for the pharmaceutical industry. In this co...
The reported total Hildebrand solubility parameter (δ2) value of meloxicam, as calculated based on the group contribution method proposed by Fedors, was compared with those estimated based on the maximum solubility peaks observed in different a...
The current state of the study of different liquid crystalline (LC) systems doped with carbon nanotubes (CNTs) is discussed. An attempt is endeavored to outline the state-of-the-art technology that has emerged after two past decades. Systematization...
Mole fraction of solubilities are reported for the: o-acetoacetanisidide, anthracene, benzoin, 4-tert-butylbenzoic acid, 3-chlorobenzoic acid, 3-chlorobenzoic acid, 2-chloro-5-nitrobenzoic acid, 4-chloro-3-nitrobenzoic acid, 3,4-dichlorobenzoic acid,...
There is a remarkable wealth of thermodynamic information in freely accessible databases, the LSER database being a classical example. The LSER, or Abraham solvation parameter model, is a very successful predictive tool in a variety of applications i...
The concept of “solvent polarity” is widely used to explain the effects of using different solvents in various scientific applications. However, a consensus regarding its definition and quantitative measure is still lacking, hindering pro...
In this study, the correlated resolution-of-identity Møller–Plesset perturbation theory of second order (RIMP2) ab initio level of theory has been combined with the newly parameterised, flexible SPC-mTR2 water model to formulate an advan...
Globally, multiple efforts are being made to develop active atmospheric water generation (AWG) or atmospheric water extraction (AWE) systems, particularly using direct air-cooling technology to produce water from ambient air. However, this legacy tec...
Many reactions are carried out in solvent mixtures, mainly because of practical reasons. For example, E2 eliminations are favored over SN2 substitutions in aqueous organic solvents because the bases are desolvated. This example raises the question: h...
We establish a direct route for the accurate determination of the solvent effect on the Krichevskii parameter of a solute, based solely on the contrasting solvation behavior of the solute in the desired solvent relative to that of the reference solve...
Meloxicam is widely prescribed as an analgesic and anti-inflammatory drug in human therapeutics. Owing the very low aqueous solubility of meloxicam, this property has been studied in dimethyl sulfoxide (DMSO)-aqueous solvent systems at several temper...
This study explores the application of fine-tuned large language models for predicting physicochemical properties, specifically focusing on Abraham model solute descriptors (E, S, A, B, V) and modified solvent parameters (e0, s0, a0, b0, v0). By leve...
Ionic equilibrium of 22 hydroxyxanthenes, including halogen and nitro derivatives of fluorescein, and their thio- and aza analogues, were studied spectrophotometrically in micellar solutions of cetyltrimethylammonium chloride at ionic strength of the...
In a continuation and extension of an earlier publication, the calculation of the refractivity and polarizability of organic molecules at standard conditions is presented, applying a commonly applicable computer algorithm based on an atom group addit...
Hydrated zinc(II) cations, due to their importance in biological systems, are the subject of ongoing research concerning their hydration shell structure and dynamics. Here, ab initio molecular dynamics (AIMD) simulations are used to study solvent exc...
In this article, we raise awareness about the misuses of frequently invoked criteria for structure making/breaking phenomena, resulting from the absence of any explicit cause–effect relationship between the proposed markers and the microstructu...
This short review describes the expansion of the solvatochromic approach utilizing water-soluble solvatochromic dyes to the analysis of solvent features of aqueous media in solutions of various compounds. These solvent features (polarity/dipolarity,...
Dendrimer molecules and aggregates are chemical structures with regular branching that underlies their physicochemical properties. Regular dendrimers have been studied both theoretically and experimentally, but the irregular intermediate structures b...
This article summarizes a series of seventeen publications by the authors devoted to molecular dynamics modeling of various indicator dyes (molecular probes) enclosed in surfactant micelles. These dyes serve as generally recognized tools for studying...
Ionic liquids (ILs) and deep eutectic solvents (DESs) have been extensively studied as absorbents for CO2 capture, demonstrating high efficiency in this role. To optimize the search for compounds with superior absorption properties, theoretical appro...
The structure of lead(II) is not well known in aqueous solution. The Hartree–Fock and second order Møller–Plesset levels of theory using the CEP, LANL2, and SDD effective core potentials in combination with their associated basis s...
Surface tension is among the most important factors in chemical and pharmaceutical processes. Modeling the surface tension of solvents at different temperatures helps to optimize the type of solvent and temperature. The surface tension of solvents at...
In this article, the stability of sols of detonated nanodiamonds, DND, with positively charged colloidal particles, is studied in different salt solutions in water–dimethyl sulfoxide (DMSO) binary systems containing 95 vol.% organic solvent. Ad...
The properties of alkanes are consequential for understanding many chemical processes in nature and industry. We use molecular dynamics simulations with the Amber force field GAFF2 to examine the structure of pure liquids at each respective normal bo...
This study investigated the role of synthetic mucus coatings in enhancing the physiological relevance of in vitro nasal spray deposition assessments using 3D-printed nasal cavity models. Synthetic mucus solutions, representing normal (0.25% w/v xanth...
With the continuous growth of global energy demand, greenhouse gas emissions are also rising, leading to serious challenges posed by climate change. Carbon Capture, Utilization, and Storage (CCUS) technology is considered one of the key pathways to m...
Fluorous solvents are deputed as prominent solvent systems owing to their salient features, unique physical properties, and ecological importance. In this study, the temperature- and composition-dependence of physical properties, density (ρ/g&mid...
In this paper, we proceed to illustrate the consequences and implications of the Dual Model of Liquids (DML) by applying it to the heat propagation. Within the frame of the DML, propagation of thermal (elastic) energy in liquids is due to wave-packet...
Deep eutectic solvents (DESs) have emerged as viable alternatives to toxic organic solvents. The most intriguing aspect of these solvents is perhaps the widely varying physicochemical properties emerging from the changes in the constituents that form...
Solute descriptors derived from experimental solubility data for oxybenzone dissolved in 21 different organic solvents indicate that the hydrogen atom on the hydroxyl functional group forms an intramolecular hydrogen bond with the lone electron pair...
Materials that generate structural color may be promising alternatives to dyes and pigments due to their relative long-term stability and environmentally benign properties. Liquid crystal (LC) mixtures of cholesteryl esters demonstrate structural col...
Bonding agents (BA) are key compounding ingredients for the correct formulation of composite solid rocket propellants (CSRP). In particular, the addition of BA is essential to achieve suitable mechanical properties of CSRP in terms of adequate tensil...
Residence time of water flow is an important factor in subsurface media to determine the fate of environmental toxins and the metabolic rates in the ecotone between the surface stream and groundwater. Both numerical and lab-based experimentation can...
After a survey on polymer plasticization theories and conventional criteria to evaluate polymer–plasticizer compatibility through the solubility parameter, an attempt to create a polymer–plasticizer polarity scale through solvatochromic d...
We review the statistical mechanic foundations of the fundamental structure-making/breaking functions, leading to the rigorous description of the solute-induced perturbation of the solvent environment for the understanding of the solvation process of...
We continue in this paper to illustrate the implications of the dual model of liquids (DML) by deriving the expression for the isochoric specific heat as a function of the collective degree of freedom available at a given temperature and analyzing it...
Widening the working voltage of lithium-ion batteries is considered as an effective strategy to improve their energy density. However, the decomposition of conventional aprotic electrolytes at high voltage greatly impedes the success until the presen...
