相关论文: Fine-Tuning the Polarizable CL&Pol Force Field for…
Ion clustering has been proposed as a mechanism leading to the peculiar 'anomalous underscreening' phenomenon seen for electrostatic interactions between charge surfaces immersed in concentrated electrolytes. These interactions have been…
The Compact Linear Collider, CLIC, is a multi-TeV electron-positron collider proposed for construction at CERN. A detector model, CLICdet, that is suited for the experimental conditions at CLIC and is based on realistic performance, has…
In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understand the role of electrostatic interactions in such systems, it…
One key factor that limits the predictive power of molecular dynamics simulations is the accuracy and transferability of the input force field. Force fields are challenged by heterogeneous environments, where electronic responses give rise…
Continuum simulation is employed to study ion transport and fluid flow through a nanopore in a solid-state membrane under an applied potential drop. Results show the existence of concentration polarization layers on the surfaces of the…
The elusive presence of an anomalously increasing screening length at high ionic concentrations hampers a complete picture of interactions in electrolytes. Theories which extend the diluted Debye-Huckel framework to higher concentrations…
Simulation of wave propagation in poroelastic half-spaces presents a common challenge in fields like geomechanics and biomechanics, requiring Absorbing Boundary Conditions (ABCs) at the semi-infinite space boundaries. Perfectly Matched…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
We present an efficient and robust semi-analytical formulation to compute the electric potential due to arbitrary-located point electrodes in three-dimensional cylindrically stratified media, where the radial thickness and the medium…
Cylindrical coordinates are often used in computational fluid dynamics, in particular, when one considers gas flow accreting onto a central object. Although the cylindrical coordinates have several advantages in describing rotation, they…
Lattice defects in crystalline materials create long-range elastic fields which can be modelled on the atomistic scale using an infinite system of discrete nonlinear force balance equations. Starting with these equations, this work…
We present an efficient moment-based perturbation scheme for evaluating polarizability tensors of small molecules at a fraction of the computational cost of conventional energy-based approaches. Rather than applying explicit electric…
In this work, a two dimensional system of polymer grafted nanoparticles is analyzed using large-scale Langevin Dymanics simulations. Effective core-softened potentials were obtained for two cases: one where the polymers are free to rotate…
Progress in machine learning has facilitated the development of potentials that offer both the accuracy of first-principles techniques and vast increases in the speed of evaluation. Recently,"$\Delta$-machine learning" has been used to…
A new class of deep eutectic solvents are presented where one component of the system is inherently volatile, enabling a premeditated, auto-destructive capability which leads inexorably to a series of novel crystal structures. These…
We study the response of a model micro-electrochemical cell to a large ac voltage of frequency comparable to the inverse cell relaxation time. To bring out the basic physics, we consider the simplest possible model of a symmetric binary…
We study the electric dipole polarizability $\alpha_D$ in ${}^{208}$Pb based on the predictions of a large and representative set of relativistic and non-relativistic nuclear mean field models. We adopt the droplet model as a guide to…
We investigate the modification of gas phase ion polarizabilities upon solvation in polar solvents and ionic liquids. To this aim, we develop a classical electrostatic theory of charged liquids composed of solvent molecules modeled as…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
The phase separation of oppositely-charged polyelectrolytes in solution is of current interest . In this work we study the driving force for polyelectrolyte complexation using molecular dynamics simulations. We calculate the potential of…