Related papers: Accounting for electronic polarization in nonpolar…
The response of a suspension under a variety of static or alternating external fields strongly depends on the equilibrium electric double layer that surrounds the colloidal particles in the suspension. The theoretical models for salt-free…
Energy dissipation in collisionless shocks is a key mechanism in various astrophysical environments. Its non-linear nature complicates analytical understanding and necessitate Particle-in-Cell (PIC) simulations. This study examines the…
We investigate the reliability of simulations of polyelectrolyte systems in aqueous environments, simulations that are performed using an efficient multi scale coarse grained polarizable pseudo-particle particle approach, denoted as pppl,…
Partially ionized plasma physics has attracted a lot of attention recently due to numerous technological applications made possible by the increased sophistication of computer modelling, the depth of the theoretical analysis, and the…
Dipolar susceptibility of interfacial water and the corresponding interface dielectric constant were calculated from numerical molecular dynamics simulations for neutral and charged states of buckminsterfullerene C$_{60}$. Dielectric…
For charged systems in heterogeneous dielectric media, a key obstacle for molecular dynamics (MD) simulations is the need to solve the Poisson equation in the media. This obstacle can be bypassed using MD methods that treat the local…
The electric dipole strength distribution in $^{40}$Ca between 5 and 25 MeV has been determined at RCNP, Osaka, from proton inelastic scattering experiments at very forward angles. Combined with total photoabsorption data at higher…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
The properties of molecule-optical elements such as lenses or prisms based on the interaction of molecules with optical fields depend in a crucial way on the molecular quantum state and its alignment created by the optical field. However,…
The electric microfield distribution at charged particles is studied for two-component electron-ion plasmas using molecular dynamics simulation and theoretical models. The particles are treated within classical statistical mechanics using…
The particle-in-cell approach has proven effective at modeling neutron star and black hole magnetospheres from first principles, but global simulations are plagued with an unrealistically small separation between the scales where…
We consider the practical feasibility of using the direct, electric dipole-dipole interaction between co-trapped molecular ions for robust quantum logic without the need for static polarizing fields. The use of oscillating dipole moments,…
The numerous combinations of cations and anions turn out possible to produce ionic liquids with fine-tuned properties once the correlation with the molecular structure is known. In this sense, computer simulations are useful tools to…
The adsorption of anions from aqueous solution on the air/water interface controls important heterogeneous chemistry in the atmosphere and is thought to have similar physics to anion adsorption at hydrophobic interfaces more generally.…
In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors, (e.g. the electric-dipole magnetic-dipole polarizability) and their nuclear derivatives along a set of…
The electric dipole polarizability quantifies the low-energy behaviour of the dipole strength and is related to critical observables such as the radii of the proton and neutron distributions. Its computation is challenging because most of…
For a bound state internal wave function respecting parity symmetry, it can be rigorously argued that the mean electric dipole moment must be strictly zero. Thus, both the neutron, viewed as a bound state of three quarks, and the water…
We investigate ionization at a solid-water interface in applied electric field. We attach an electrode to a dielectric film bearing silanol or carboxyl groups with an areal density $\Gamma_0$, where the degree of dissociation $\alpha$ is…
A nonlinear time dependent fluid simulation model is developed that describes the evolution of magnetohydrodynamic waves in the presence of collisional and charge exchange interactions of a partially ionized plasma. The partially ionized…
In this contribution, we report on recent progress in coupled-cluster simulations of open-shell atomic nuclei using interactions consistently derived from chiral effective field theory. In particular, we compare different coupled-cluster…