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Recent optical-potential studies of the phenomenology of kaonic atoms are reviewed. It is shown that the data can be fitted by a complex optical potential with either a relatively shallow attractive component (about -50 MeV at…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…
The existence of attractions between like-charged colloids immersed in ionic solution have been discovered in recent experiments. This phenomenon contradicts the predictions of DLVO theory and indicates a failure of mean field theory. We…
The transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanisms ideally requires utilizing ab initio molecular dynamics…
Accurate calculation of free energies and their derivatives is central to assessing the thermodynamic stability of molecular and particulate systems across length scales. Yet such quantities can be difficult to compute reliably in strongly…
Polymer chains in colloid-polymer mixtures can be coarse-grained by replacing them with single soft particles interacting via effective polymer-polymer and polymer-colloid pair potentials. Here we describe in detail how Ornstein-Zernike…
We develop a simulation method which allows us to calculate the critical micelle concentrations for ionic surfactants in the presence of different salts. The results are in good agreement with the experimental data. The simulations are…
Very recently the effect of equisized charged hard sphere solutes in a mixture with core-softened fluid model on the structural and thermodynamic anomalies of the system has been explored in detail by using Monte Carlo simulations and…
We use molecular simulations of an ionic liquid in contact with a range of nanoporous carbons to investigate correlations between ion size, pore size, pore topology and properties of the adsorbed ions. We show that diffusion coefficients…
We use a one-dimensional (1d) core-softened potential to develop a physical picture for some of the anomalies present in liquid water. The core-softened potential mimics the effect of hydrogen bonding. The interest in the 1d system stems…
Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-ranged electrostatic interactions are involved, the resulting…
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based deep potential molecular dynamics with a…
Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…
There are interesting parallels between the physics of heavy ion collisions and cosmology. Both systems are out-of-equilibrium and relativistic fluid dynamics plays an important role for their theoretical description. From a comparison one…
We present mode-coupling equations for the description of the slow dynamics observed in supercooled molecular liquids close to the glass transition. The mode-coupling theory (MCT) originally formulated to study the slow relaxation in simple…
We report theoretical and simulation studies of phase coexistence in model globular protein solutions, based on short-range, central, pair potential representations of the interaction among macro-particles. After reviewing our previous…
Electrical image potentials near a metallic or a dielectric wall of higher dielectric constant than that of the solution are attractive, and therefore, can concentrate salt ions near the wall. It has recently been observed that near a…
Accurate calculations of electrostatic potentials and treatment of substrate polarizability are critical for predicting the permeation of ions inside water-filled nanopores. The {\it ab initio} molecular dynamics method (AIMD), based on…
Theoretical and experimental investigations of water vapor interaction with porous materials are very needful for various fields of science and technology. Not only studies of the interaction of water vapor and porous material as a…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…