相关论文: A transferable ab-initio based force field for aqu…

The ionic selectivity of nanopores is crucial for the energy conversion based on nanoporous membranes. It can be significantly affected by various parameters of nanopores and the applied fields driving ions through porous membranes. Here,…

Thorium ions and molecules, recognized for their distinctive nuclear and atomic attributes, are central to numerous trapped-ion experiments globally. Our study introduces an effective, compact source of thorium ions produced via laser…

The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge-charge interactions in solution may become…

We report a classical interatomic force field for TiO$_2$, which has been parameterized using density functional theory forces, energies, and stresses in the rutile crystal structure. The reliability of this new classical potential is…

Using perturbed relativistic coupled-cluster (PRCC) theory we compute the ground state electric dipole polarizability, $\alpha$, of doubly ionized alkaline earth metal ions $\rm{Mg}^{2+}$, $\rm{Ca}^{2+}$, $\rm{Sr}^{2+}$, $\rm{Ba}^{2+}$ and…

We employ molecular dynamics simulations to investigate ion and water transport driven by an electric field through quasi-two-dimensional nanoslits with a tapered geometry. Despite the absence of surface charge on the channel walls and the…

Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…

Here we report the polarization dependent non-resonant second harmonic generation (SHG) measurement of the interfacial water molecules at the aqueous solution of the following salts: NaF, NaCl, NaBr, KF, KCl, and KBr. Through quantitative…

High precision multipole polarizabilities, $\alpha_{\ell}$ for $\ell \le 4$ of the $1s$ ground state of the hydrogen isoelectronic series are obtained from the Dirac equation using the B-spline method with Notre Dame boundary conditions.…

In this work, a new force field is presented for the ionic liquid 1-butyl-3-methylimidazolium-bis(trifluoromethylsulfonyl)imide, [Bmim][Nf$_2$T]. As a part of the \epsilon force field, the acronym IL/\epsilon is used to refer to this ionic…

In the context of nuclear fuel recycling and environmental issues, the understanding of the properties of radio-elements with various approaches remains a challenge regarding their dangerousness. Moreover, experimentally, it is imperative…

We demonstrate for the first time a tight binding model for water incorporating polarizable anions. A novel aspect is that we adopt a "ground up" approach in that properties of the monomer and dimer only are fitted. Subsequently we make…

Some aspects of direct ion transfer across the water/1,2-dichloroethane are analyzed using a very simple model based on thermodynamic considerations. It was concluded that ion solvation by water molecules may occur in some particular cases…

Quasi-chemical theory is utilized to analyze the roles of solute polarization and size in determining the structure and thermodynamics of bulk anion hydration for the Hofmeister series Cl$^-$, Br$^-$, and I$^-$. Excellent agreement with…

The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…

A method is presented for the sensing of ions by determining the concentration of corresponding salts (KCl, NaCl, MgCl2, CaCl2, FeCl3, FeSO4, AlCl3) in water, based on Fluorescence resonance energy transfer (FRET) process. The principle of…

It is challenging to parameterize the force field for calcium ions (Ca2+) in calcium-binding proteins because of their unique coordination chemistry that involves the surrounding atoms required for stability. In this work, we observed wide…

Near-critical binary mixtures containing ions and confined between two charged and selective surfaces are studied within a Landau-Ginzburg theory extended to include electrostatic interactions. Charge density profiles and the effective…

A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…

Static dipole polarizabilities are calculated in the ground and metastable states of Sr$^+$, Ba$^+$ and Ra$^+$ using the relativistic coupled-cluster method. Trends of the electron correlation effects are investigated in these atomic ions.…