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...
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...
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...
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...
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...
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...
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...
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...
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...
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...
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...
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...
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...
The objective of this research is to propose a general model utilizing the solvatochromic polarity of electronic transition energy (ET) of the Reichardt indicator to predict paracetamol solubility in the solvent mixtures. In order to model validation...
This work focuses on determining the dissociation constants (pKa) of eight amines, namely, 3-(Diethylamino) propylamine, 1,3-Diaminopentane, 3-Butoxypropylamine, 2-(Methylamino) ethanol, Bis(2-methoxyethyl) amine, α-Methylbenzylamine, 2-Aminohe...
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...
Mixtures of powder and liquid are ubiquitous in nature as well as industries and exhibit complex flowing and deforming behaviors, including sol to gel transition under shear stress. In order to better understand the characteristic features of this ty...
Assessment of the environmental impact of organic chemicals has become an important subject in chemical science. Efficient quantitative descriptors of their impact are their partition coefficients logPow, logKoa and logKaw. We present a group-additiv...
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...
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,...
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 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...
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...
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...
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...
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 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...
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...
Vapor–liquid equilibrium (VLE) and density data for binary systems of branched alkanes + ethyl acetate are scarce in the literature. In this study, the binary mixtures 3-methylpentane + ethyl acetate and 2,3-dimethylbutane + ethyl acetate were...
The initial formation cycles are critical to the performance of a lithium-ion battery (LIB), particularly in the case of silicon anodes, where the high surface area and extreme volume expansion during cycling make silicon susceptible to detrimental s...
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...
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...
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...
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 hydration of phosphate ions, an essential component of many biological molecules, is studied using all-atom molecular dynamics (MD) simulation and quantum chemical methods. MD simulations are carried out by employing a mean-field polarizable wate...
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...
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...
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...
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...
Abraham model solute descriptors are reported for the first time for 62 additional C10 through C13 methyl- and ethyl-branched alkanes. The numerical values were determined using published gas chromatographic retention Kováts retention indices...
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...
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 geometries and vibrational frequencies of various configurations of XO4m−(H2O)n, X = Fe, Ru, Os, m = 0; X = Mn, Tc, Re, m = 1; X = Cr, Mo, W, m = 2; and X = Nb, Ta, m = 3; n = 0–6 are calculated at various levels up to MP2/6-31+G* and...
The energies, structures, and vibrational frequencies of [Sb(H2O)n]3+, n = 0–9, 18 have been calculated at the Hartree–Fock and second-order Møller–Plesset levels of theory using the CEP, LANL2, and SDD effective core potenti...
A numerical application has been carried out to determine the thermophysical properties of more than fifty pure liquid compounds involved in the production process of cyclohexanone, whose real values are unknown, in many cases. Two group-contribution...
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...
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...
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...
The pivotal role of proteins in pharmaceuticals is challenged by stability issues, making the study of inclusion bodies—a source of insoluble protein aggregates—increasingly relevant. This review outlines the critical procedures in inclus...
Methods of predicting mineral scale formation have evolved over the years from simple empirical fittings to sophisticated computational programs. Though best practices can now solve complex multi-phase, multi-component systems, they are largely restr...
