Matches in SemOpenAlex for { <https://semopenalex.org/work/W1993411105> ?p ?o ?g. }
- W1993411105 abstract "We describe a novel algorithm that includes the effect of host lattice flexibility into molecular dynamics simulations that use rigid lattices. It uses a Lowe-Andersen thermostat for interface-fluid collisions to take the most important aspects of flexibility into account. The same diffusivities and other properties of the flexible framework system are reproduced at a small fraction of the computational cost of an explicit simulation. We study the influence of flexibility on the self-diffusion of simple gases inside single walled carbon nanotubes. Results are shown for different guest molecules (methane, helium, and sulfur hexafluoride), temperatures, and types of carbon nanotubes. We show, surprisingly, that at low loadings flexibility is always relevant. Notably, it has a crucial influence on the diffusive dynamics of the guest molecules." @default.
- W1993411105 created "2016-06-24" @default.
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- W1993411105 date "2006-04-18" @default.
- W1993411105 modified "2023-09-24" @default.
- W1993411105 title "A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: Loading dependence of self-diffusion in carbon nanotubes" @default.
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- W1993411105 doi "https://doi.org/10.1063/1.2185619" @default.
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