相关论文: Generalizations of the Fuoss Approximation for Ion…
We present a continuum theory of electrolytes composed of a waterlike solvent and univalent ions. First, we start with a density functional $\cal F$ for the coarse-grained solvent, cation, and anion densities, including the Debye-H\"uckel…
We develop a maximum relative entropy formalism to generate optimal approximations to probability distributions. The central results consist in (a) justifying the use of relative entropy as the uniquely natural criterion to select a…
Designing optimal formulations is a major challenge in developing electrolytes for the next generation of rechargeable batteries due to the vast combinatorial design space and complex interplay between multiple constituents. Machine…
The primitive model describes ions by point charges with an additional hard-core interaction. In classical density-functional theory the mean-field electrostatic contribution can be obtained from the first order of a functional perturbation…
We propose a new sampling-based approach for approximate inference in filtering problems. Instead of approximating conditional distributions with a finite set of states, as done in particle filters, our approach approximates the…
Multiplicity distributions of intermediate mass fragments (IMF) seen in intermediate energy heavy ion collisions have been of great interest in the last ten years. The distributions of single intermediate sized element are close to…
We present a soft-potential-enhanced Poisson-Boltzmann (SPB) theory to efficiently capture ion distributions and electrostatic potential around rodlike charged macromolecules. The SPB model is calibrated with a coarse-grained particle-based…
We consider a Poisson equation in $\mathbb R^d$ for the elliptic operator corresponding to an ergodic diffusion process. Optimal regularity and smoothness with respect to the parameter are obtained under mild conditions on the coefficients.…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Single and multi-photon ionization of aligned molecular ensembles is examined, with a particular focus on the link between the molecular axis distribution and observable in various angle-integrated and angle-resolved measurements. To…
Explicit density expansions of non-equilibrium probability distribution functions for molecular Brownian particle in ideal gas are obtained in original form what visually implies (is exact solution to) the previously established dynamical…
In [Schuhmacher, Electron. J. Probab. 10 (2005), 165--201] estimates of the Barbour-Brown distance d_2 between the distribution of a thinned point process and the distribution of a Poisson process were derived by combining discretization…
We propose a generalized Debye-Huckel model from Poisson-Fermi theory to predict the mean activity coefficient of electrolytes in water-methanol mixtures with arbitrary percentage of methanol from 0 to 100%. The model applies to any number…
We study the description of single-species and isovector pairing correlations in the framework of the projected-BCS (PBCS) and the Quartet Condensation Model (QCM) from a particle-hole perspective and we introduce the representation of the…
Molecular dynamics simulations are obtained and analyzed to study pairing of 1-hexyl-3-methylimidazolium and tetrafluoroborate ions in n-pentanol, in particular by evaluating the potential-of-mean-force between counter ions. The present…
A model for ionic solutions with an attractive short-range pair interaction between the ions is presented. The short-range interaction is accounted for by adding a quadratic non-local term to the Poisson-Boltzmann free energy. The model is…
By deriving a general expression for multiplicity distribution (a conditional probability distribution) in statistical model, we demonstrate the mismatches between experimental measurements and previous theoretical calculations on…
The bubble size distribution is a summary statistics that can be computed from the observed 21-cm signal from the Epoch of Reionization. As it depends only on the ionization field and is not limited to gaussian information, it is an…
Given the growth in the variety and precision of astronomical datasets of interest for cosmology, the best cosmological constraints are invariably obtained by combining data from different experiments. At the likelihood level, one…
Linear mixed-effects models are a central analytical tool for modeling hierarchical and longitudinal data, as they allow simultaneous representation of fixed and random sources of variation. In practice, inference for such models is most…