Related papers: Ion size effects at ionic exclusion from dielectri…
We study the effect of Coulomb correlations on the ultrafast optical dynamics of small metal particles. We demonstrate that a surface-induced dynamical screening of the electron-electron interactions leads to quasiparticle scattering with…
The response of a suspension under a variety of static or alternating external fields strongly depends on the equilibrium electric double layer that surrounds the colloidal particles in the suspension. The theoretical models for salt-free…
We use Metropolis Monte Carlo and umbrella sampling to calculate the free energies of interaction of two methane molecules and their charged derivatives in cylindrical water-filled pores. Confinement strongly alters the interactions between…
We study discrete solvent effects on the interaction of two parallel charged surfaces in ionic aqueous solution. These effects are taken into account by adding a bilinear non-local term to the free energy of Poisson-Boltzmann theory. We…
We employ a field-theoretical variational approach to study the behavior of ionic solutions in the grand canonical ensemble. To describe properly the hardcore interactions between ions, we use a cutoff in Fourier space for the electrostatic…
Within an isospin- and momentum-dependent transport model using as an input nucleon density profiles from Hartree-Fock calculations based on a modified Skyrme-like (MSL) model, we study how to eliminate the influence of neutron-skin size…
Solid polymer electrolytes are considered a promising alternative to traditional liquid electrolytes in energy storage applications because of their good mechanical properties, and excellent thermal and chemical stability. A gap, however,…
We study the electrophoretic mobility of spherical particles and the electrical conductivity in salt-free concentrated suspensions including finite ion size effects. An ideal salt-free suspension is composed of just charged colloidal…
The Poisson-Boltzmann mean-field description of ionic solutions has been successfully used in predicting charge distributions and interactions between charged macromolecules. While the electrostatic model of charged fluids, on which the…
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…
Friction between ordered, atomically smooth surfaces at the nanoscale (nanofriction) is often governed by stick-slip processes. To test long-standing atomistic models of such processes, we implement a synthetic nanofriction interface…
To include the bound electron effects in particle-in-cell (PIC) simulation, we propose a model in which the response of the dipole components of partially ionized ions to external electromagnetic fields can be included. Instead of treating…
Computational studies of crystal nucleation can be impacted by finite size effects, primarily due to unphysical interactions between crystalline nuclei and their periodic images. It is, however, not always feasible to systematically…
The adsorption of anions from aqueous solution on the air/water interface controls important heterogeneous chemistry in the atmosphere and is thought to have similar physics to anion adsorption at hydrophobic interfaces more generally.…
Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…
Short nanopores find extensive applications capitalizing on their high throughput and detection resolution. Ionic behaviors through long nanopores are mainly determined by charged inner-pore walls. When pore lengths decrease to sub-200 nm,…
In this paper, we study the electroosmotic transport in a nanofluidic channel by using a mean-field theory accounting for non-uniform size effect and solvent polarization effect. We witness that in the presence of the given zeta potential,…
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…
We use interface-resolved simulations to study finite-size effects in turbulent channel flow of neutrally-buoyant spheres. Two cases with particle sizes differing by a factor of 2, at the same solid volume fraction of 20% and bulk Reynolds…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…