Related papers: Potassium bromide, KBr/{\epsilon} : New Force Fiel…
We investigate theoretically the fluid-crystal coexistence of solutions of globular charged nanoparticles like proteins and inorganic colloids. The thermodynamic properties of the fluid phase are computed via the optimized Baxter model.…
We investigate the phenomenon of counterion condensation in a solution of highly charged rigid polyelectrolytes within the cell model. A method is proposed which -- based on the charge distribution function -- identifies both the fraction…
We present a nonlocal electrostatic formulation of nonuniform ions and water molecules with interstitial voids that uses a Fermi-like distribution to account for steric and correlation effects in electrolyte solutions. The formulation is…
We propose a field-theoretical approach based on the thermodynamic perturbation theory and within it derive a grand thermodynamic potential of the inhomogeneous ionic fluid as a functional of electrostatic potential for an arbitrary…
Many key features in photovoltaic perovskites occur in relatively long time scales and involve mixed compositions. This requires realistic but also numerically simple models. In this work we present a transferable classical force field to…
The uptake and sorption of charged molecules by responsive polymer membranes and hydrogels in aqueous solutions is of key importance for the development of soft functional materials. Here we investigate the partitioning of simple monoatomic…
It is expected that the introduction of a viscosity gradient across a nanofluidic system will drastically vary its current-voltage response, $i-V$. However, to date, there is no self-consistent theoretical model that can be used to fully…
The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…
Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of…
The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…
Potassium tungsten bronzes (K$_x$WO$_3$) are nonstoichiometric oxides in which alkali ions, i.e., K+, occupy one-dimensional tunnels of the hexagonal WO6 framework, enabling coupled ionic-lectronic transport. While their bulk and…
The flow field generated by a swimming bacterium serves as a fundamental building block for understanding hydrodynamic interactions between bacteria. Although the flow field generated by a force dipole (stresslet) well captures the fluid…
The most important factor for quantitative results in molecular dynamics simulation are well developed force fields and models. In the present work, the development of new models and the usage of force fields from the literature in large…
In this work, we have computed electrical conductivities at ambient conditions of aqueous NaCl and KCl solutions by using the Einstein-Helfand equation. Common force fields (charge q = 1 e) do not reproduce the experimental values of…
Microscopic stress fields are widely used in molecular simulations to understand mechanical behavior. Recently, decomposition methods of multibody forces to central force pairs between the interacting particles have been proposed. Here, we…
The numerous combinations of cations and anions turn out possible to produce ionic liquids with fine-tuned properties once the correlation with the molecular structure is known. In this sense, computer simulations are useful tools to…
Within the framework of a functional integral formalism incorporating ionic charge and hard-core (HC) interactions on an equal footing, we formulate a unified theory of equilibrium thermodynamics and ion association in charged solutions.…
Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield…
Introducing structural and/or chemical heterogeneity into otherwise ordered crystals can dramatically alter material properties. Lead-based relaxor ferroelectrics are a prototypical example, with decades of investigation having connected…
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…