Related Experiment Video
Updated: Mar 16, 2026
Image Processing Protocol for the Analysis of the Diffusion and Cluster Size of Membrane Receptors by Fluorescence Microscopy
Published on: April 9, 2019
System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of
Othonas A Moultos1, Yong Zhang2, Ioannis N Tsimpanogiannis1
1Chemical Engineering Program, Texas A&M University at Qatar, P.O. Box 23847, Doha, Qatar.
Abstract:
Molecular dynamics simulations were carried out to study the self-diffusion coefficients of CO2, methane, propane, n-hexane, n-hexadecane, and various poly(ethylene glycol) dimethyl ethers (glymes in short, CH3O-(CH2CH2O)n-CH3 with n = 1, 2, 3, and 4, labeled as G1, G2, G3, and G4, respectively) at different conditions. Various system sizes were examined. The widely used Yeh and Hummer [J. Phys. Chem. B 108, 15873 (2004)] correction for the prediction of diffusion coefficient at the thermodynamic limit was applied and shown to be accurate in all cases compared to extrapolated values at infinite system size. The magnitude of correction, in all cases examined, is significant, with the smallest systems examined giving for some cases a self-diffusion coefficient approximately 15% lower than the infinite system-size extrapolated value. The results suggest that finite size corrections to computed self-diffusivities must be used in order to obtain accurate results.
Related Concept Videos
01:28Debye–Huckel–Onsager Conductance Equation
01:17Factors Affecting Activity Coefficient
The activity coefficient value for an ion is close to one when the solution has almost zero ionic strength, i.e., when the solution shows close to ideal behavior. As the ionic strength of the solution increases from 0 to 0.1 mol/L, a...
04:01Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation