Related papers: Hybrid Particle-Field Molecular Dynamics Under Con…
Empirical force fields employed in molecular dynamics simulations of complex systems can be optimised to reproduce experimentally determined structural and thermodynamic properties. In contrast, experimental knowledge about the rates of…
Relevant information about the nature of the dynamics of ions in electrolytes can be obtained by studying the nonlinear dependence on an applied electric field. Here we use molecular dynamics (MD) simulations to study the field effects for…
We formulate theoretical modeling approaches and develop practical computational simulation methods for investigating the non-equilibrium statistical mechanics of fluid interfaces with passive and active immersed particles. Our approaches…
Quantum plasma physics is a rapidly evolving research field with a very inter-disciplinary scope of potential applications, ranging from nano-scale science in condensed matter to the vast scales of astrophysical objects. The theoretical…
A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most…
Heliospheric plasmas require multi-scale and multi-physics considerations. On one hand, MHD codes are widely used for global simulations of the solar-terrestrial environments, but do not provide the most elaborate physical description of…
This article addresses reaction networks in which spatial and stochastic effects are of crucial importance. For such systems, particle-based models allow us to describe all microscopic details with high accuracy. However, they suffer from…
The growing interest in the dynamical properties of colloidal suspensions, both in equilibrium and under an external drive such as shear or pressure flow, requires the development of accurate methods to correctly include hydrodynamic…
Droplets form a cornerstone of the spatiotemporal organization of biomolecules in cells. These droplets are controlled using physical processes like chemical reactions and imposed gradients, which are costly to simulate using traditional…
New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use…
It is well known that the number of particles should be scaled up to enable industrial scale simulation. The calculations are more computationally intensive when the motion of the surrounding fluid is considered. Besides the advances in…
We describe a new model for the study of weakly-collisional, magnetized plasmas derived from exploiting the separation of the dynamics parallel and perpendicular to the magnetic field. This unique system of equations retains the particle…
We provide a basic method of Smoothed Particle Hydrodynamics (SPH) to simulate liquid droplet with surface tension in three dimensions. Liquid droplet is a simple case for surface tension modeling. Surface tension works only on fluid…
We present a load balancing strategy for hybrid particle-mesh methods that is based on domain decomposition and element-local time measurement. This new strategy is compared to our previous approach, which assumes a constant weighting…
Magnetic particles underpin a broad range of technologies, from water purification and mineral processing to bioseparations and targeted drug delivery. The dynamics of magnetic particles in high-gradient magnetic fields-encompassing both…
Hybrid codes are widely used to model ion-scale phenomena in space plasmas. Hybrid codes differ from full particle (PIC) codes in that the electrons are modeled as a fluid that is usually assumed to be massless, while the electric field is…
The aim of hybrid methods in simulations is to communicate regions with disparate time and length scales. Here, a fluid described at the atomistic level within an inner region P is coupled to an outer region C described by continuum fluid…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
When granular systems are modeled by frictionless hard spheres, particle-particle collisions are considered as instantaneous events. This implies that while the velocities change according to the collision rule, the positions of the…
We propose a particle-based method to simulate thin-film fluid that jointly facilitates aggressive surface deformation and vigorous tangential flows. We build our dynamics model from the surface tension driven Navier-Stokes equation with…