相关论文: Statistical theory of individual activity coeffici…
A recently developed model to describe proton collisions from molecules involving basic atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) is extended to treat collisions with multiply charged ions. The ion-atom…
Despite being fundamental to the understanding of solid-state electrolytes (SSE), little is known on the degree of coordination between mobile ions in diffusive events. Thus far, identification of concerted ionic hops mostly has relied on…
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,…
We consider the clustering of Lennard-Jones particles by using an energetic connectivity criterion proposed long ago by T.L. Hill [J. Chem. Phys. 32, 617 (1955)] for the bond between pairs of particles. The criterion establishes that two…
We study the melting behavior of charged colloidal crystals, using a simulation technique that combines a continuous mean-field Poisson-Boltzmann description for the microscopic electrolyte ions with a Brownian-dynamics simulation for the…
The dependence of the actual/effective ionic concentration on the nominal salt concentration is experimentally investigated for aqueous solutions of NaCl and KCl. The actual ionic bulk density is determined by means of the impedance…
Active particles contain internal degrees of freedom with the ability to take in and dissipate energy and, in the process, execute systematic movement. Examples include all living organisms and their motile constituents such as molecular…
Electrolytes play an important role in a plethora of applications ranging from energy storage to biomaterials. Notwithstanding this, the structure of concentrated electrolytes remains enigmatic. Many theoretical approaches attempt to model…
Describing the Coulomb interactions between electrons in atomic or molecular systems is an important step to help us obtain accurate results for the different observables in the system. One convenient approach is to separate the dynamic…
The extent of ion pairing in solution is an important phenomenon to rationalise transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the potential of mean force (PMF) between solvated ions. The…
We study swelling and structural properties of ionic microgel suspensions within a comprehensive coarse-grained model that combines the polymeric and colloidal natures of microgels as permeable, compressible, charged spheres governed by…
The recent development of single-atom-resolved probes has made full counting statistics measurements accessible in quantum gas experiments. This capability provides access to high-order moments of physical observables, from which cumulants,…
We present a new approximation to ionic conductivity well suited to dynamical atomic-scale simulations, based on the Nernst-Einstein equation. In our approximation, ionic aggregates constitute the elementary charge carriers, and are…
Ionization rates and Stark shifts of H$_2$, CO, O$_2$, H$_2$O, and CH$_4$ in static electric fields have been computed with coupled-cluster methods in a basis set of atom-centered Gaussian functions with complex-scaled exponent.…
We investigate the statistical mechanics of an inhomogeneous Coulomb fluid composed of charged particles with static polarizability. We derive the weak- and the strong-coupling approximations and evaluate the partition function in a planar…
It is shown that statistical mechanics is applicable to isolated quantum systems with finite numbers of particles, such as complex atoms, atomic clusters, or quantum dots in solids, where the residual two-body interaction is sufficiently…
Many strongly correlated states, such as those arising in the fractional quantum Hall effect and spin liquids, are described by wave functions obtained by dividing particles into multiple clusters, constructing a readily evaluable wave…
Using computer simulations, the electrophoretic motion of a positively charged colloid (macroion) in an electrolyte solution is studied in the framework of the primitive model. Hydrodynamic interactions are fully taken into account by…
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…