Atomistic model of an oxide film in contact with a liquid metal coolant: Defects concentrations and chemical potentials of dissolved Fe–O

Fominykh, Nikita A.; Nikolskiy, Vsevolod P.; Stegaĭlov, V. V.

doi:10.1016/j.commatsci.2023.112061

Cited by 10 publications

(1 citation statement)

References 73 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Currently, GPU-accelerated hardware provides the most efficient and affordable way of doing MD studies as shown in Kutzner et al (2015Kutzner et al ( , 2019; Stegailov et al (2019); Kondratyuk et al (2021) and makes various applied MD studies feasible, e.g. see Nikolskiy and Stegailov (2020); Nguyen-Cong et al (2021); Antropov and Stegailov (2023); Fominykh et al (2023); Kondratyuk et al (2023).…”

Section: Introductionmentioning

confidence: 99%

GPU-based molecular dynamics of fluid flows: Reaching for turbulence

Pavlov,

Galigerov,

Kolotinskii

et al. 2023

The International Journal of High Performance Computing Applica

Self Cite

View full text Add to dashboard Cite

Fluid dynamics is a ubiquitous problem that arises in different branches of science and industry. It is usually tackled by numerically solving continuum Navier-Stokes type equations. Molecular dynamics has been not a feasible tool to approach fluid dynamics until very recently due to its disproportional computational complexity for relevant system sizes. In this paper, we propose a new type of boundary conditions for molecular dynamics simulations of stationary fluid flows and present its possible GPU-based implementations in OpenMM and LAMMPS. We examine the performance and scalability of the proposed implementations. The benchmarking results show promising performance that makes it possible to reach turbulence in atomistic models of stationary fluid flows using modern supercomputers.

show abstract