Related papers: Behavior of hydrophobic ionic liquids as liquid me…
Thermochemistry of gas-phase ion-water clusters together with estimates of the hydration free energy of the clusters and the water ligands are used to calculate the hydration free energy of the ion. Often the hydration calculations use a…
We present the results of a computer simulation study of thermodynamical properties of TIP4P water confined in a hydrophobic disordered matrix of soft spheres upon supercooling. The hydrogen bond network of water appears preserved in this…
The influence of spatial confinement on the thermally excited stochastic cation dynamics of the room-temperature ionic liquid 1-N-butylpyridinium bis-((trifluoromethyl)sulfonyl)imide ([BuPy][Tf_2N]) inside porous carbide-derived carbons…
The interest in poly(ionic liquids) for sensing applications are derived from their strong interactions to a variety of analytes. By combining the desirable mechanical properties of polymers with the physical and chemical properties of ILs,…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
Phase-separated magnetic fluids provide a very strong magnetic response ($\mu>25$) in a liquid state material. Even small fields can cause a notable material response, but this depends on its properties, which are often difficult to…
Based on the Maxwell relationship and experimental viscosity data, the phonon theory of liquids can provide a temperature-dependent description of liquid heat capacity that is consistent with experimental data. However, since liquid heat…
In this study, we investigated the graphene-ionic liquid (EMImBF4) interface to clarify the effects of ambient temperature and potential on the differential capacitance. We complemented molecular dynamics simulations with density functional…
An important question in understanding the structure of ionic liquids is whether ions are truly "free" and mobile which would correspond to a concentrated ionic melt, or are rather "bound" in ion pairs, that is a liquid of ion pairs with a…
The article presents results of experimental investigations of the water softener in a laboratory installation of uninterruptible countercurrent ion exchange filter, which has a movable layer of ion exchange material. The installation…
We present an efficient method for simulating Coulomb systems confined by metal electrodes. The approach relies on Green functions techniques to obtain the electrostatic potential for an infinite periodically replicated system. This avoids…
It has been considered that the effective bending rigidity of fluid membranes should be reduced by thermal undulations. However, recent thorough investigation by Pinnow and Helfrich revealed significance of measure factors for the partition…
We study the dynamics of ionic liquids in a thin slit pore geometry. Beginning with the classical and dynamic density functional theories for systems of charged hard spheres, an asymptotic procedure leads to a simplified model which…
Ionic liquids (ILs) are an exciting class of electrolytes finding applications in many areas from energy storage to solvents, where they have been touted as ``designer solvents'' as they can be mixed to precisely tailor the physiochemical…
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
We use a simple and efficient computer model to investigate the physical properties of bilayer membranes. The amphiphilic molecules are modeled as short rigid trimers with finite range pair interactions between them. The pair potentials…
We develop the theory of hydrodynamics of an isotropic Fermi liquid of electrons coupled to isotropic acoustic phonons, assuming that umklapp processes may be neglected. At low temperatures, the fluid is approximately Galilean invariant; at…
The extreme sensitivity of 2D materials to defects and nanostructure requires precise imaging techniques to verify presence of desirable and absence of undesirable features in the atomic geometry. Helium-ion beams have emerged as a…
Ultrahigh water permeance, together with a high rejection rate through nanofiltration and separation membranes1,2, is crucial but still challenging for multivalent ion sieving in water treatment processes of desalination, separation, and…