相关论文: Poisson-Fermi Model of Single Ion Activities
We present a unique experimental design that enables the measurement of photoelectron circular dichroism (PECD) from chiral molecules in aqueous solution. The effect is revealed from the intensity difference of photoelectron emission into a…
Immersing a mobile impurity into a many-body quantum system represents a theoretically intriguing and experimentally effective way of probing its properties.In this work, we study the polaron spectral function in various environments,…
We explore the effect of steric interaction on the ionic density distribution near a charged hard wall. For weakly charged walls, small particles, and monovalent ions the mean-field Poisson-Boltzmann equation provides an excellent…
Oblique propagation and head-on collisions of solitary structures is studied in a dense magnetized plasma comprised of relativistic ultra-cold electrons and positrons and positive dynamic ions using conventional extended multi-scales…
Interfaces between aqueous electrolytes and nanoporous carbons are involved in a number of technological applications such as energy storage and capacitive deionization. The disordered nature of the carbon materials makes it challenging to…
This article concerns the description of the electron sea of an atomic ion with the Thomas-Fermi model. The normalized ion radius $X$, ionization potential $b$ and electronic binding energy $B$ of the Thomas-Fermi ion are functions of the…
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.…
We calculate the single-particle spectral functions and quasi-particle dispersions for a Bose-Fermi mixture when the boson-fermion attraction is sufficiently strong to suppress completely the condensation of bosons at zero temperature.…
A kinetic theory model is developed for positron-impact ionization (PII) with neutral, rarefied gases. Particular attention is given to the sharing of available energy between the post-ionization constituents. A simple model for the…
A molecular level understanding of the properties of electroactive vanadium species in aqueous solution is crucial for enhancing the performance of vanadium redox flow batteries (RFB). Here, we employ Car-Parrinello molecular dynamics…
The development of intense high-energy radiation sources and the improvement of techniques for detecting charged fragments have made possible experiments on multiple ionization of a molecule with registration of the momentum and charge of…
Surface sensitive synchrotron x-ray scattering studies were performed to obtain the distribution of monovalent ions next to a highly charged interface. A lipid phosphate (dihexadecyl hydrogen-phosphate) was spread as a monolayer at the…
Within the Poisson-Boltzmann (PB) approach electrolytes in contact with planar, spherical, and cylindrical electrodes are analyzed systematically. The dependences of their capacitance $C$ on the surface charge density $\sigma$ and the ionic…
We present a 2D lattice model of water to study the effects of ion hydration on the properties of water. We map the water molecules as lattice particles consisting of a single Oxygen at the center of a site and two Hydrogen atoms on each…
A method is proposed to describe Fermi or Bose systems coupled to one or several heat baths composed of fermions and/or bosons. The method, called Coupled Equations of Motion method, properly includes non-Markovian effects. The approach is…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
We present a probabilistic approach to water-water hydrogen bonding that allows one to obtain an analytic expression for the number of bonds per water molecule as a function of both its distance to a hydrophobic particle and hydrophobe…
We study the interplay between the single particle and fermion pair features in the boson fermion model, both above and below the transition temperature $T_{c}$, using the flow equation method. Upon lowering the temperature the single…
A one parameter expression for the single ionization cross-section of atoms by electron impact is presented. Using this expression, the agreement obtained with available experimental data for 45 elements (from ionization threshold up to 200…