相关论文: Fine-Tuning the Polarizable CL&Pol Force Field for…
A proper treatment of electrostatic interactions is crucial for the accurate calculation of forces in computer simulations. Electrostatic interactions are typically modeled using Ewald based methods, which have become one of the…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
Simulating direct current resistivity, frequency domain electromagnetics and time domain electromagnetics in settings where steel cased boreholes are present is of interest across a range of applications including well-logging, monitoring…
In this work, an extension of the Madrid-2019 force field is presented. We have added the cations Rb + and Cs + and the anions F$^-$, Br$^-$ and I$^-$. These ions were the remaining alkaline and halogen ions not previously considered in the…
The electromechanical response of polymeric soft matter to applied electric fields is of fundamental scientific interest as well as relevant to technologies for sensing and actuation. Several existing theoretical and numerical approaches…
Chromonic liquid crystals (CLCs) are lyotropic materials which are attracting growing interest for their adaptability to living systems. A considerable body of works has been devoted to exploring their properties and applications. In this…
The properties of an electron in a typical solid are modified by the interaction with the crystal ions, leading to the formation of a quasiparticle: the polaron. Such polarons are often described using the Fr\"ohlich Hamiltonian, which…
Machine learning force fields offer the ability to simulate biomolecules with quantum mechanical accuracy while significantly reducing computational costs, attracting growing attention in biophysics. Meanwhile, leveraging the efficiency of…
Tokamak plasmas are confined by a magnetic field that limits the particle and heat transport perpendicular to the field. Parallel to the field the ionised particles can move freely, so to obtain confinement the field lines are "closed" (ie.…
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…
Non-local electrostatic interactions associated with the finite solvent size and ion polarizability are investigated within the mean-field linear response theory. To this end, we introduce a field theoretic model of a polar liquid composed…
Chiral Effective Field Theory is for photon energies up to 200 MeV the tool to accurately determine the polarisabilities of the neutron from deuteron Compton scattering. A multipole analysis reveals that dispersive effects from an explicit…
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…
Accurate models of alkali and halide ions in aqueous solution are necessary for computer simulations of a broad variety of systems. Previous efforts to develop ion force fields have generally focused on reproducing experimental measurements…
Electrolyte design plays an important role in the development of lithium-ion batteries and sodium-ion batteries. Battery electrolytes feature a large design space composed of different solvents, additives, and salts, which is difficult to…
We study conformational and electrophoretic properties of polyelectrolytes (PEs) in tetravalent salt solutions under the action of electric fields by means of molecular dynamics simulations. Chain conformations are found to have a sensitive…
A HD-like isotopic dipole moment is proposed as a sensible probe for molecular environments, in particular for electrostatic fields and polarizable (reactive) sites of molecules. Fictitious nuclear masses are chosen in order to yield a…
The electric field dielectric polarization-based separations mechanism represents a novel method for separating solutions at small length scales. An electric field gradient with a maximum strength of $\mathrm{0.4~MV/m}$ applied across a…
Expressions are obtained for force and couple densities and stress tensors in macroscopic models for nematic liquid crystals subjected to electric fields. The coupling between the liquid crystal orientational properties and the electric…
Modern ultra-intense laser facilities can generate electromagnetic fields strong enough to accelerate particles to near-light speeds over micron-scale distances and also approach the QED critical field, resulting in highly nonlinear and…