相关论文: The Scaled-Charge Additive Force Field for Amino A…
We study the surface tension of ionic solutions at air/water and oil/water interfaces. By using field-theoretical methods and including a finite proximal surface-region with ionic-specific interactions. The free energy is expanded to…
The selection of suitable ionic liquids (ILs) is critical for CO2 capture and electrocatalytic conversion into valuable chemical products. The screening process can be enhanced with theoretical simulations that reveal the…
An anisotropic interlayer potential that can accurately describe the van der Waals interaction of the water-graphene interface is presented. The force field is benchmarked against the many-body dispersion-corrected density functional…
A theory describing above-threshold ionization of atoms and ions in a strong electromagnetic field is presented. It is based on the widely known strong field approximation and incorporates the Coulomb interaction between the photoelectron…
Intrinsically disordered proteins (IDPs) play a significant role in intracellular phenomena and are known to exist in an ensemble of inter-converting conformations in solution. Accurately modeling the conformations of IDPs in solution poses…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…
We study the electric-field induced capillary interaction of charged particles at a polar interface. The algebraic tails of the electrostatic pressure of each charge results in a deformation of the interface $u\sim \rho ^{-4}$. The…
Even though atomistic and coarse-grained (CG) models have been used to simulate liquid nanodroplets in vapor, very few rigorous studies of the liquid-liquid interface structure are available, and most of them are limited to planar…
Lithium diffusion in solid-state battery anodes occurs through thermally activated hops between metastable sites often separated by large energy barriers, making such events rare on ab initio molecular dynamics (AIMD) timescales. Here, we…
In aqueous solutions, dissolved ions interact strongly with the surrounding water, thereby modifying the solution properties in an ion-specific manner. These ion-hydration interactions can be accounted for theoretically on a mean-field…
The mathematical model describing the non-stationary natural pH-gradient arising under the action of an electric field in an aqueous solution of ampholytes (amino acids) is constructed and investigated. The model is part of a more general…
Recent measurements suggest the possibility to exploit ionic liquids (ILs) as smart lubricants for nano-contacts, tuning their tribological and rheological properties by charging the sliding interfaces. Following our earlier theoretical…
We construct an explicitly solvable Landau mean-field theory for volume phase transitions of confined or fixed ions driven by relative concentrations of divalent and monovalent counterions. Such phase transitions have been widely studied in…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
We investigate ionization at a solid-water interface in applied electric field. We attach an electrode to a dielectric film bearing silanol or carboxyl groups with an areal density $\Gamma_0$, where the degree of dissociation $\alpha$ is…
Ionic liquids offer unique bulk and interfacial characteristics as battery electrolytes. Our continuum approach naturally describes the electrolyte on a macroscale. An integral formulation for the molecular repulsion,which can be…
Recent reports of surface forces across nanoconfined ionic liquids have revealed the existence of an anomalously long-ranged interaction apparently of electrostatic origin. Ionic liquids are viscous and therefore it is important to inspect…
Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are…
Tip enhanced IR spectra and imaging have been widely used in cutting-edge studies for the in-depth understanding of the composition, structure and function of interfaces at the nanoscale. However, molecular monolayer sensitivity has only…
An accurate description of electron-ion interactions in materials is crucial for our understanding of their equilibrium and non-equilibrium properties. Here, we assess the properties of frictional forces experienced by ions in…