Related papers: Molecular dynamics simulations of complex shaped p…

Molecular Dynamics (MD) simulations are a powerful tool for studying matter at the atomic scale. However, to simulate solids, an initial atomic structure is crucial for the successful execution of MD simulations, but can be difficult to…

This article shows how to express relativistic concepts in a visual manner using the full power of hyperbolic trigonometric functions. Minkowski diagrams in energy-momentum space are used in conjunction with hyperbolic triangles. Elegant…

Molecular simulations produce very high-dimensional data-sets with millions of data points. As analysis methods are often unable to cope with so many dimensions, it is common to use dimensionality reduction and clustering methods to reach a…

We use molecular dynamic to simulate the directional growth of binary mixtures. our results compare very well with analitical and experimental results. This opens up the possibility to probe growth situations which are difficult to reach…

We present a mechanistic model for a Newtonian fluid called fluid particle dynamics. By analyzing the concept of ``fluid particle'' from the point of view of a Voronoi tessellation of a molecular fluid, we propose an heuristic derivation of…

We extend the polaron variational treatment previously developed for the propagator to the case where one nucleon and $n$ external mesons are present. Using the particle representation of the scalar Wick-Cutkosky model this is done in…

We describe the development of a new software tool, called "Pomelo", for the calculation of Set Voronoi diagrams. Voronoi diagrams are a spatial partition of the space around the particles into separate Voronoi cells, e.g. applicable to…

We summarize a series of numerical experiments of collisional dynamics in dense stellar systems such as globular clusters (GCs) and in weakly collisional plasmas using a novel simulation technique, the so-called Multi-particle collision…

We present a simple wavefront-like approach for computing multiplicatively weighted Voronoi diagrams of points and straight-line segments in the Euclidean plane. If the input sites may be assumed to be randomly weighted points then the use…

Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…

Simulations are vital for understanding and predicting the evolution of complex molecular systems. However, despite advances in algorithms and special purpose hardware, accessing the timescales necessary to capture the structural evolution…

Due to its non-crystalline nature, the glassy state has remained one the most exciting scientific challenges. To study such materials, Molecular Dynamics (MD) simulations have been extensively used because they provide a direct view into…

Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…

Navigating topological transitions in cellular mechanical systems is a significant challenge for existing simulation methods. While abstract models lack predictive capabilities at the cellular level, explicit network representations…

Minkowski sums are of theoretical interest and have applications in fields related to industrial backgrounds. In this paper we focus on the specific case of summing polytopes as we want to solve the tolerance analysis problem described in…

The Minkowski functionals are a mathematical tool to quantify morphological features of patterns. Some applications to the matter distribution in galaxy catalogues and N-body simulations are reviewed, with an emphasis on the effects of…

The concept of effective particles is introduced in the Minkowski space-time Hamiltonians in quantum field theory using a new kind of the relativistic renormalization group procedure that does not integrate out high-energy modes but instead…

We present a practical numerical method for evaluating the Lagrange multipliers necessary for maintaining a constrained linear geometry of particles in dynamical simulations. The method involves no iterations, and is limited in accuracy…

We investigate a relativistic quantum field theory in the particle representation using a non-perturbative variational technique. The theory is that of two massive scalar particles, `nucleons' and `mesons', interacting via a Yukawa…

Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a million particles were conducted with a massively parallel MD…