Nanobubbles diffusion in bcc uranium: Theory and atomistic modelling

Antropov, A. S.; Stegaĭlov, V. V.

doi:10.1016/j.jnucmat.2020.152110

Cited by 14 publications

(2 citation statements)

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“…In this work, we deal with the solvation shells and coordination numbers of bivalent ions in the six solvents most often considered in the development of batteries [20,21]. Numerical calculations are made by means of molecular dynamics [22], which are used to model the properties of materials [23][24][25]. A theoretical model describing the coordination numbers of ions is constructed.…”

Section: Introductionmentioning

confidence: 99%

Coordination Numbers of Bivalent Ions in Organic Solvents

Orekhov

2021

Russ. J. Phys. Chem.

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Molecular dynamic models are created for properties of bivalent ions in organic solvents. It is shown that molecules of the considered solvents bound to ions via oxygen atoms. A theoretical model is developed that describes the ion coordination number. The coordination number in this model is determined by the ratio between the sizes of the ion and the atom organic molecule bound to it. It is shown that the coordination number depends weakly on the solvent and strongly on the type of ion. A value of 0.13 nm is obtained for the effective size of an oxygen atom bound to a bivalent ion. The constructed theoretical model agrees with the results from molecular dynamic calculations and the available experimental data.

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Section: Introductionmentioning

confidence: 99%

Coordination Numbers of Bivalent Ions in Organic Solvents

Orekhov

2021

Russ. J. Phys. Chem.

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“…Shortly after the Nvidia CUDA technology had been introduced in 2007, hybrid MD algorithms appeared and showed their promising performance. Nowadays, GPU-accelerated hardware provides the most efficient and affordable way of doing MD studies (Kutzner et al, 2015, 2019; Stegailov et al, 2019a) and makes various applied MD studies feasible (Antropov, 2020; Antropov and Stegailov, 2020; Kondratyuk et al, 2016, 2020; Kondratyuk and Orekhov, 2020; Kondratyuk and Pisarev, 2019; Pisarev and Kondratyuk, 2019; Smirnov and Stegailov, 2019).…”

Section: Introductionmentioning

confidence: 99%

GPU-accelerated molecular dynamics: State-of-art software performance and porting from Nvidia CUDA to AMD HIP

Kondratyuk

Nikolskiy

Pavlov

et al. 2021

The International Journal of High Performance Computing Applica

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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 based on an interplay of software and hardware that are nowadays moving to hybrid GPU-based technologies. Several well-developed open-source MD codes focused on GPUs differ both in their data management capabilities and in performance. In this work, we analyze the performance of LAMMPS, GROMACS and OpenMM MD packages with different GPU backends on Nvidia Volta and AMD Vega20 GPUs. We consider the efficiency of solving two identical MD models (generic for material science and biomolecular studies) using different software and hardware combinations. We describe our experience in porting the CUDA backend of LAMMPS to ROCm HIP that shows considerable benefits for AMD GPUs comparatively to the OpenCL backend.

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