Related papers: Solvation in the Large Box Limit
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
Homogeneous nucleation of a new phase near an Ising-like critical point of another phase transition is studied. A scaling analysis shows that the free energy barrier to nucleation contains a singular term with the same scaling as the order…
We present a theory which allows us to calculate the interaction potential between charge-regulated metal nanoparticles inside an acid-electrolyte solution. The approach is based on the recently introduced model of charge regulation which…
We study the ionic equilibria and interactions of neutral semi-permeable spherical shells immersed in electrolyte solutions, including polyions. Although the shells are uncharged, only one type of ions of the electrolyte can permeate them,…
We present a computationally efficient model that describes the interaction of intense, ultrashort infrared laser pulses with transparent materials in the strong ionization regime. The model is augmented with a detailed self-consistent…
We present a study of diffusion of small tagged particles in a solvent, using mode coupling theory (MCT) analysis and computer simulations. The study is carried out for various interaction potentials. For the first time, using MCT, it is…
Local(multiplicative) effective potential energy theories of electronic structure comprise the transformation of the Schr{\"o}dinger equation for interacting fermi systems to model noninteracting fermi or bose systems whereby the equivalent…
Interface states at a boundary between regions with different spin-orbit interactions (SOIs) in two-dimensional (2D) electron systems are investigated within the one-band effective mass method with generalized boundary conditions for…
This paper is concerned with the existence, shape and dynamical stability of infinite-energy equilibria for a general class of spatially homogeneous kinetic equations in space dimensions $d \geq 3$. Our results cover in particular…
The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature,…
We present a method to derive implicit solvent models of electrolyte solutions from all-atom descriptions; providing analytical expressions of the thermodynamic and structural properties of the ions consistent with the underlying explicit…
We investigate scaling rules for the ionization cross sections of multicharged ions on molecules of biological interest. The cross sections are obtained using a methodology presented in [Mendez et al. J. Phys B (2020)], which considers…
The structural diversity of the solute molecules involved in biomolecular processes necessitates the characterization of the forces between charged macromolecules beyond the point-ion description. From the field theoretic partition function…
While spin squeezing has been traditionally considered in all-to-all interacting models, recent works have shown that it can also occur in systems with power-law interactions, enabling direct tests in Rydberg atoms, trapped ions, ultracold…
We numerically study models of $\mathrm{H}_2$ and $\mathrm{LiH}$ molecules, aligned collinearly with the linear polarization of the external field, to elucidate the possible role of correlation in the enhanced-ionization phenomena.…
Whereas it is experimentally known that the inclusion of nanoparticles in hydrogels can lead to a mechanical reinforcement, a detailed molecular understanding of the adhesion mechanism is still lacking. Here we use coarse-grained molecular…
The Mott effect describes the dissolution of bound states in a dense partially ionized plasma. It happens when the ionization potential depression, owing to effects of correlation and degeneracy, compensates the binding energy of the bound…
Current mathematical frameworks for predicting the flux state and macromolecular composition of the cell do not rely on thermodynamic constraints to determine the spontaneous direction of reactions. These predictions may be biologically…
For warm or hot and dense plasma, ionization potential depression plays a crucial role in determining the ionization balance and understanding the resulting microscopic plasma properties. However, the applicability of the widely used IPD…
In this work, the sharp interface limit of the degenerate Cahn-Hilliard equation (in two space dimensions) with a polynomial double well free energy and a quadratic mobility is derived via a matched asymptotic analysis involving…