The self-diffusion coefficient in stable and metastable states of the Lennard–Jones fluid

Байдаков, В. Г.; Проценко, С. П.; Kozlova, Z.R.

doi:10.1016/j.fluid.2011.03.002

Cited by 30 publications

(27 citation statements)

References 32 publications

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“…Finally, in Supplementary Fig. 2 , we compare the pressure dependence of our data with results of a molecular dynamics simulation study of the Lennard–Jones fluid 41 . Supplementary Fig.…”

Section: Resultsmentioning

confidence: 99%

Diffusion in dense supercritical methane from quasi-elastic neutron scattering measurements

et al. 2021

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Methane, the principal component of natural gas, is an important energy source and raw material for chemical reactions. It also plays a significant role in planetary physics, being one of the major constituents of giant planets. Here, we report measurements of the molecular self-diffusion coefficient of dense supercritical CH4 reaching the freezing pressure. We find that the high-pressure behaviour of the self-diffusion coefficient measured by quasi-elastic neutron scattering at 300 K departs from that expected for a dense fluid of hard spheres and suggests a density-dependent molecular diameter. Breakdown of the Stokes–Einstein–Sutherland relation is observed and the experimental results suggest the existence of another scaling between self-diffusion coefficient D and shear viscosity η, in such a way that Dη/ρ=constant at constant temperature, with ρ the density. These findings underpin the lack of a simple model for dense fluids including the pressure dependence of their transport properties.

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Section: Resultsmentioning

confidence: 99%

Diffusion in dense supercritical methane from quasi-elastic neutron scattering measurements

et al. 2021

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“…1 Levesque, Verlet, and co-workers 2,3 were the first to calculate these four transport coefficients for particles interacting with continuous interactions, for a near triple point LJ state point using MD. Since then, many MD studies of the LJ transport coefficients have been conducted (e.g., for D, 4,5 ηs, 6,7 η b , [8][9][10][11] and λ, [12][13][14][15] ). Much of the subsequent interest has been in the self-diffusion coefficient and the shear viscosity because of their importance in understanding liquid flow behavior in general (including colloidal liquids), 1 which is important in many industrial, technical, and natural processes.…”

Section: Introductionmentioning

confidence: 99%

“…(2) for the I1 isomorph. The ratio,Dn =D/⟨D⟩, is plotted against density, where for N = 864, ⟨D⟩ = 0.032 19(4), and ⟨D⟩ is the average of the highest three densities and for 2048 ⟨D⟩ = 0.033 01(5). Frame (b) presents the shear viscosity, ηs, G∞, and τs data from Eq.…”

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confidence: 99%

Transport coefficients of the Lennard-Jones fluid close to the freezing line

Heyes

Dini

Costigliola

et al. 2019

The Journal of Chemical Physics

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Molecular dynamics simulations have been carried out along four Lennard-Jones (LJ) fluid isomorphs close to the freezing line, covering a temperature, T, in the range of 0.8-350 and a number density, ρ, in the range of 1.1-3.0 in LJ units. Analysis of the transport coefficients is via the Green-Kubo time correlation function method. The radial distribution function, percolation threshold connectivity distance, self-diffusion coefficient, and shear viscosity are shown to be invariant along an isomorph to a very good approximation when scaled with Rosenfeld's macroscopic units, although there are some small departures for T ≃ 1 and lower temperatures. The thermal conductivity is shown for the first time also to be isomorph invariant. In contrast, the Einstein and moment-based frequencies, and especially the bulk viscosity, η b , show poor isomorphic collapse at low T but not surprisingly tend to an "inverse power" potential limiting value in the high T limit. In the case of the bulk viscosity, the significant departures from invariance arise from oscillations in the pressure autocorrelation function at intermediate times, which scale for inverse power potential systems but not for the LJ case, at least in part, as the pressure and bulk elastic moduli are not isomorph invariant.

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“…While the analysis of model systems such as the Lennard‐Jones fluid has not lost its significance , the study of complex crowded solutions mimicking the cell environment is at the other end of the spectrum , . For such complex systems, the new insights into the atomic‐level effects underlying a given macroscopic process is often more significant than any numerical result.…”

Section: Introductionmentioning

confidence: 99%

Insights into Noncovalent Binding Obtained from Molecular Dynamics Simulations

Baz

Gebhardt

Kraus

et al. 2018

Chemie Ingenieur Technik

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The key to nanoscale control of physical, chemical, and biological processes lies in well‐founded models of noncovalent binding. Atomistic simulations probe the free‐energy surface underlying molecular assembly processes in solution. Two examples of noncovalent binding studied by molecular dynamics simulations are discussed, the dimerization of a water‐soluble perylene bisimide derivative in aqueous solution with a focus on the influence of solvent composition on the aggregation strength and the binding of 1‐butanol to α‐cyclodextrin at infinite dilution with the focus on the determination of method‐independent binding free energies.

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The self-diffusion coefficient in stable and metastable states of the Lennard–Jones fluid

Cited by 30 publications

References 32 publications

Diffusion in dense supercritical methane from quasi-elastic neutron scattering measurements

Diffusion in dense supercritical methane from quasi-elastic neutron scattering measurements

Transport coefficients of the Lennard-Jones fluid close to the freezing line

Insights into Noncovalent Binding Obtained from Molecular Dynamics Simulations

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