LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
Efficient molecular dynamics simulations with many-body potentials on graphics processing units
Graphics processing units have been extensively used to accelerate classical molecular
dynamics simulations. However, there is much less progress on the acceleration of force …
dynamics simulations. However, there is much less progress on the acceleration of force …
GPU-accelerated molecular dynamics: State-of-art software performance and porting from Nvidia CUDA to AMD HIP
N Kondratyuk, V Nikolskiy, D Pavlov… - … Journal of High …, 2021 - journals.sagepub.com
Classical molecular dynamics (MD) calculations represent a significant part of the utilization
time of high-performance computing systems. As usual, the efficiency of such calculations is …
time of high-performance computing systems. As usual, the efficiency of such calculations is …
Magnetite nanoparticles as efficient materials for removal of glyphosate from water
H Park, A May, L Portilla, H Dietrich, F Münch… - Nature …, 2020 - nature.com
Glyphosate is one of the most commonly used herbicides, but, due to its suspected toxicity, it
is simultaneously the most disputed one. Its worldwide application in huge quantities may …
is simultaneously the most disputed one. Its worldwide application in huge quantities may …
Care: Modeling interacting dynamics under temporal environmental variation
Modeling interacting dynamical systems, such as fluid dynamics and intermolecular
interactions, is a fundamental research problem for understanding and simulating complex …
interactions, is a fundamental research problem for understanding and simulating complex …
Single-walled zeolitic nanotubes
We report the synthesis and structure of single-walled aluminosilicate nanotubes with
microporous zeolitic walls. This quasi-one-dimensional zeolite is assembled by a bolaform …
microporous zeolitic walls. This quasi-one-dimensional zeolite is assembled by a bolaform …
Fundamental links between shear transformation, β relaxation, and string-like motion in metallic glasses
Plastic deformation and relaxation dynamics are two major topics in glass physics.
Secondary (β) relaxation has been assumed to be a relevant plastic mechanism in …
Secondary (β) relaxation has been assumed to be a relevant plastic mechanism in …
Calculation of viscosities of branched alkanes from 0.1 to 1000 MPa by molecular dynamics methods using COMPASS force field
ND Kondratyuk, VV Pisarev - Fluid Phase Equilibria, 2019 - Elsevier
Shear viscosity is one of the key subjects of molecular modeling studies since this quality is
used in the development of lubricants. In this paper, we use molecular dynamics methods to …
used in the development of lubricants. In this paper, we use molecular dynamics methods to …
[HTML][HTML] Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys
The fast increase in available computation power allowed us to decrease the cooling rate in
molecular dynamics (MD) simulation of vitrification by several orders of magnitude. While the …
molecular dynamics (MD) simulation of vitrification by several orders of magnitude. While the …
Grain size dependencies of intergranular solute segregation in nanocrystalline materials
N Tuchinda, CA Schuh - Acta Materialia, 2022 - Elsevier
Grain boundary segregation is of increasing importance for stabilizing nanocrystalline
alloys, and while segregation is typically modeled as a scale-independent phenomenon, at …
alloys, and while segregation is typically modeled as a scale-independent phenomenon, at …