Related papers: Hybrid Simulation between Molecular Dynamics and B…
In the double-cone ignition (DCI) inertial confinement fusion scheme, head-on collision of high density plasma jets is one of the most distinguished feature when compared with other schemes. However, the application of traditional…
Classical molecular dynamics (MD) simulations are important tools in life and material sciences since they allow studying chemical and biological processes in detail. However, the inherent scalability problem of particle-particle…
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…
A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…
Molecular dynamics (MD) simulations enable the description of ma- terial properties and processes with atomistic detail by numerically solv- ing the time evolution of every atom in the system. We introduce Poly- merModeler, a…
In an effort to develop a chemically reactive interaction potential suitable for application to the study of conventional, organic explosives, we have modified the diatomic AB potential of Brenner et al. such that it exhibits improved…
We describe the Stagger Code for simulations of magneto-hydrodynamic (MHD) systems. This is a modular code with a variety of physics modules that will let the user run simulations of deep stellar atmospheres, sunspot formation, stellar…
Meso-scale simulations of energy localization at hotspots provide closure models for multiscale frameworks of shock-to-detonation transition (SDT). Validation of such meso-scale calculations is challenging as direct comparison with…
It was recently demonstrated that a simple Monte Carlo (MC) algorithm involving the swap of particle pairs dramatically accelerates the equilibrium sampling of simulated supercooled liquids. We propose two numerical schemes integrating the…
Reactive molecular dynamics simulations are computationally demanding. Reaching spatial and temporal scales where interesting scientific phenomena can be observed requires efficient and scalable implementations on modern hardware. In this…
An improved understanding of Field Reversed Configuration (FRC) merging and stability in high acceleration and compression magnetic fields is needed to speed up the development of the pulsed fusion concept developed at Helion Energy. All…
In many plasmas, in particular in space science, protons govern much of the essential physics. Minority ions, suprathermal tails, and electrons at times account for additional details. However, electron effects usually appear on much…
The JOREK extended magneto-hydrodynamic (MHD) code is a widely used simulation code for studying the non-linear dynamics of large-scale instabilities in divertor tokamak plasmas. Due to the large scale-separation intrinsic to these…
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…
Heavy-ion collisions can be simulated by means of comprehensive approaches, to include the many different reaction mechanisms which may contribute. QMD models and their relativistic extensions are examples of these approaches based on Monte…
We present the first plasma simulations obtained with the code dHybridR, a hybrid particle-in-cell code with fluid electrons and both thermal and energetic ions that retain relativistic dynamics. dHybridR is constructed to study…
Radiation damage to the steel material of reactor pressure vessels is a major threat to the nuclear reactor safety. It is caused by the metal atom cascade collision, initialized when the atoms are struck by a high-energy neutron. The paper…
Understanding and prediction of the chemical reactions are fundamental demanding in the study of many complex chemical systems. Reactive molecular dynamics (MD) simulation has been widely used for this purpose as it can offer atomic details…
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science,…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…