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Solvents comprise two thirds of all industrial emissions. Traditional organic solvents easily reach the atmosphere as they have high vapor pressure and are linked to a host of negative environmental effects including climate change, urban…
Recently, we introduced Relative Resolution as a hybrid formalism for fluid mixtures [1]. The essence of this approach is that it switches molecular resolution in terms or relative separation: While nearest neighbors are characterized by a…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
Dissolved ions can alter the local permittivity of water, nevertheless most theories and simulations ignore this fact. We present a novel algorithm for treating spatial and temporal variations in the permittivity and use it to measure the…
We investigate the dissociation and ionization equilibria of deuterium fluid over a wide range of temperatures and densities. The partition functions for molecular and atomic species are evaluated, in a statistical-mechanically consistent…
Blends of polymer and C$_{60}$-derived molecules are in the spotlight in recent years for application in organic photovoltaics, forming what is known as bulk-heterojunction active layers. The character of the heterojunction is determinant,…
Capture and conversion of CO2 are of great importance for environment-friendly and sustainable development of human society. Poly(ionic liquid)s (PILs) combine some unique properties of ILs with that of polymers and are versatile materials…
We investigate the behavior of hydrated sulfonated polysulfones over a range of ion contents through differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FTIR), and molecular dynamics (MD) simulations.…
Experimental, theoretical, and additive-model photoabsorption cross-sections combined with constraints provided by the Kuhn-Reiche-Thomas sum rule and the high-energy behavior of the dipole-oscillator-strength density are used to construct…
Photoionization calculations of the endofullerene molecule Cl@$C_{60}$ with an open-shell chlorine atom are performed in the time-dependent local density approximation (TDLDA) based on a spherical jellium model. Cross sections for…
Room Temperature Ionic Liquids (RTILs) have attracted much of the attention of the scientific community in the past decade due the their novel and highly customizable properties. Nonetheless their high viscosities pose serious limitations…
Aqueous lithium chloride solutions up to very high concentrations were investigated in classical molecular dynamics simulations. Various force fields based on the 12-6 Lennard-Jones model, parametrized for non-polarizable water solvent…
Ionic liquids (ILs) are salts that are liquid close to room temperature. Their possible applications are numerous, e.g., as solvents for green chemistry in various electrochemical devices, and even for such "exotic" purposes as…
Electronic charge delocalization on the molecular backbones of ionic liquid-forming ions substantially impacts their molecular polarizabilities. Density functional theory calculations of polarizabilities and volumes of many cations and…
This article continues the research initiated in [17]. We derive explicit formulae for the leading order profiles of eleven types of stationary solutions to a one-dimensional two-layer thin-film liquid model considered with an…
Liquid-liquid equilibria phase diagrams have been determined for the systems: 2-methoxyphenol + n-decane, or + n-dodecane, or + n-tetradecane or + n-hexadecane and for 2-ethoxyphenol + n-octane, or + n-dodecane, or + n-tetradecane, or +…
Oscillatory density profiles (layers) have previously been observed at the free surfaces of liquid metals, but not in other isotropic liquids. We have used x-ray reflectivity to study a molecular liquid, tetrakis(2-ethylhexoxy)silane. When…
Single crystals of C$_{60}$ saturated with molecular hydrogen and nitrogen were studied using the spectral-luminescent method of registration in the quantum counting mode at a low temperature of 20 K. Previously, it was found that the…
Salt water is ubiquitous, playing crucial roles in geological and physiological processes. Despite centuries of investigations, whether or not water's structure is drastically changed by dissolved ions is still debated. Based on density…
In this work, we report a multitechnique (energy-dispersive X-Ray diffraction, computational methods and FT-IR spectroscopy) study of the tautomeric equilibrium of 1,2,3-triazole, one of the few small nitrogen-containing eterocycles liquid…