Related papers: Molecular Dynamics Study of Polarization Effects o…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
We develop a theory for the description of ionic liquids (ILs) confined in a porous medium formed by a matrix of immobile randomly placed uncharged particles. The IL is modelled as an electroneutral mixture of hardsphere anions and flexible…
In this paper we have investigated via experimental and simulations techniques the transport properties, in terms of total ionic conductivity and ion diffusion coefficients, of ionic liquids and lithium salt mixtures composed of two anions,…
Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here, we introduce a semi-local framework for learning electrostatics…
The MARTINI coarse-grained (CG) force field is used to test the ability of CG models to simulate ionic transport through protein nanopores. The ionic conductivity of CG ions in solution was computed and compared with experimental results.…
A number of simple pair interaction potentials of the carbon dioxide molecule are investigated and found to underestimate the magnitude of the second virial coefficient in the temperature interval 220 K to 448 K by up to 20%. Also the third…
A major challenge for Atom Probe Tomography (APT) quantification is the inability to decouple ions which possess the same mass/charge-state ($m/n$) ratio but a different mass. For example, $^{75}{\rm{As}}^{+}$ and $^{75}{\rm{As}}{_2}^{2+}$…
The polarizability of nearby ions may have a significant impact on electron interactions in solids, but only limited experimental data are available to support this picture. In this work, using a highly simplified description of the…
We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized…
We consider an experimentally realizable model of non-interacting but randomly coupled atoms in a two-dimensional optical lattice. By choosing appropriate real or complex-valued random fields and species-dependent energy offsets, this…
Modeling the dielectric behavior of molecular materials made up of large pi-conjugated molecules is an interesting and complex task. Here we address linear polarizabilities, and the related dielectric constant, of molecular crystals and…
It is shown that the translational degrees of freedom of a large variety of molecules, from light diatomic to heavy organic ones, can be cooled sympathetically and brought to rest (crystallized) in a linear Paul trap. The method relies on…
In this paper intermodal modulational instability (IM-MI) is analyzed in a multimode fiber where several spatial and polarization modes propagate. The coupled nonlinear Schr\"{o}dinger equations describing the modal evolution in the fiber…
The behavior of many magnetic and dielectric solids, and the more contemporary magnetic super-lattices, is governed by dipolar interactions. They are anisotropic and long-ranged, having varied consequences ranging from ground states with…
Ethylammonium nitrate (EAN) and propylammonium nitrate ionic liquids confined between polar glass plates and exposed to a strong magnetic field demonstrate gradually slowing diffusivity, a process that can be reversed by removing the sample…
The properties of the electronic ground state of the polar and paramagnetic europium-$S$-state-atom molecules have been investigated. Ab initio techniques have been applied to compute the potential energy curves for the…
The polarizabilities $\alpha$ (electric), $\beta$ (magnetic) and $\gamma_\pi$ (backward spin) of the nucleon are investigated in terms of degrees of freedom of the nucleon using recent results for the CGLN amplitudes and resonance couplings…
Single-phase photoionization equilibrium (PIE) models are often used to infer the underlying physical properties of galaxy halos probed in absorption with ions at different ionization potentials. To incorporate the effects of turbulence, we…
A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, whereas off-diagonal contributions carry information about the…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…