Related papers: Polarisable force fields: What do they add in biom…
To simulate a macroscopic system from a simulation cell, a direct summation of the elastic fields produced by periodic images can be used. If the cell contains a non-zero elastic dipole component, the sum is known to be conditionally…
Cell polarity and movement are fundamental to many biological functions. Experimental and theoretically studies have indicated that interactions of certain proteins lead to the cell polarization which plays a key role in controlling the…
Machine-learned interatomic potentials (MLIPs) and force fields (i.e. interaction laws for atoms and molecules) are typically trained on limited data-sets that cover only a very small section of the full space of possible input structures.…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
A molecular dynamics (MD) simulation is used to quantitatively analyze the induced membrane potential for an applied external field varied between 0.4 V/nm to 2.0 V/nm. The change in the electrostatic potential in the DPPC is directly…
Fundamental understanding of interatomic forces in molecules must emerge from quantum mechanics, yet widely used empirical force fields rely on simplified mechanistic approximations that often fail to capture the complexity of many-body…
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…
In this perspective we consider how modern statistical mechanics and response theory can be applied to understand the response of polar molecules to an applied electric field and the fluctuations in these systems. Results that are…
New polarization potentials have been determined based on: 1) the latest photo-neutron cross section evaluation and a missing factor of two in previous work, and 2) the mass dependency of the symmetry energy, $a_{sym}(A)$. The magnitude of…
Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical calculations, being practically limited to short timescales…
The static as well as the dynamic behaviour of granular material are determined by dynamic {\it and} static friction. There are well known methods to include static friction in molecular dynamics simulations using scarcely understood…
Using the specific model of a system of like charged ions confined between two planar like charged surfaces, we compare the predictions for the energy and density profile of four simulation methods available to treat the long range Coulomb…
We briefly review the state-of-the-art in phase-field modeling of microstructure evolution. The focus is placed on recent applications of phase-field simulations of solid-state microstructure evolution and solidification that have been…
An atomistic approach is used to investigate finite-temperature properties of ferroelectric nanodots that are embedded in a polarizable medium. Different phases are predicted, depending on the ferroelectric strengths of the material…
The article proposes generalizations of the macroscopic model of plasma of scalar charged particles to the cases of inter-particle interaction with multiple scalar fields and negative effective masses of these particles. The model is based…
The filamentation instability driven by two spatially uniform and counter-streaming beams of charged particles in plasmas is modelled by a particle-in-cell (PIC) simulation. Each beam consists of the electrons and positrons. The four…
The recent discovery of electro-active polymers has shown great promises in the field of soft robotics, and was logically followed by experimental, numerical and theoretical developments. Most of these studies were concerned with systems…
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…
A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for…
Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Conventional molecular mechanics force fields enable large-scale…