Related papers: Ion pairing in model electrolytes: A study via thr…
A new approach to thermodynamics of simple fluids is presented. The partition function is first expressed in the reciprocal space, it is argued that the links (p,q) between 2 molecules can reasonably in the thermodynamical limit be…
Ionic solutions are often regarded as fully dissociated ions dispersed in a polar solvent. While this picture holds for dilute solutions, at higher ionic concentrations, oppositely charged ions can associate into dimers, referred to as…
Using new scaling parameters $\beta_i$, we derive simple expressions for the excess thermodynamic properties of the Mean Spherical Approximation (MSA) for the ion-dipole mixture. For the MSA and its extensions we have shown that the…
To study the energy-dependent characteristics of thermodynamic and hydrodynamic parameters, based on the framework of a multi-source thermal model, we analyze the soft transverse momentum ($p_{T}$) spectra of the charged particles…
The Debye-H\" uckel formula for ionic activity coefficients is extended for concentrated solutions by solving a simple model of many-body Coulomb correlations and adding the Born solvation energy. Given the bulk permittivity, our formula is…
Classical theory of the electric double layer is based on the fundamental assumption of a dilute solution of point ions. There are a number of situations such as high applied voltages, high concentration of electrolytes, systems with…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Correlated anion and cation motion can significantly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations,…
Thermodynamic quantities of Coulomb plasmas consisting of point-like ions immersed in a compressible, polarizable electron background are calculated for ion charges Z=1 to 26 and for a wide domain of plasma parameters ranging from the…
Ion-pairing is commonly considered as a culprit for the reduced ionic conductivity in polymer electrolyte systems. However, this simple thermodynamic picture should not be taken literally, as ion-pairing is a dynamical phenomenon. Here we…
The fusion rules and operator product expansion (OPE) serve as crucial tools in the study of operator algebras within conformal field theory (CFT). Building upon the vision of using entanglement to explore the connections between fusion…
We develop a resummed thermodynamic perturbation theory for bond cooperativity in associating fluids by extension of Wertheim's multi - density formalism. We specifically consider the case of an associating hard sphere with two association…
Using a fluid dynamical scenario for $pp$ scattering at 7 TeV, we compute correlation functions for $\pi^+\pi^+$ pairs. Femtoscopic radii are extracted based on three-dimensional parametrizations of the correlation functions. We study the…
The development of new electrolyte solutions with improved characteristics is a key challenge for creating high-performance batteries, fuel cells, supercapacitors, and other electrochemical devices. The study of the potential energy…
The ion-induced long-range orientational order between water molecules recently observed in second harmonic scattering experiments and illustrated with large scale molecular dynamics simulations is quantitatively explained using the…
The polarizable embedding (PE) model is a fragment-based quantum-classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calculations. The aim of this tutorial is to give insight into…
In this study, we propose a theoretical framework to investigate the interactions between flexible polymer chains, specifically polyelectrolytes (PEs). By calculating the system's free energy while considering position-dependent mutual…
We study multiple ionization in proton collisions with water, methane, and ammonia molecules using an independent-atom model. Previous work on total (net) capture and ionization cross sections is extended to treat the multiple ionization…
A new one-dimensional fluid model for ions in weakly-ionized plasma is proposed. The model differs from the existing ones in two aspects. First, a more accurate approximation of the collision terms in the fluid equations is suggested. For…
We present a theoretical description of the effect of polyvalent ions on the interaction between titratable macro-ions. The model system consists of two point-like macro-ions with dissociable sites, immersed in an asymmetric ionic mixture…