Ghorai, Pradip K and Kumar, Anil AV and Sastry, Srikanth and Yashonath, S (2005) Diffusion maximum as a function of size in dense liquids. In: Physical Review E, 72 (3).
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We study the diffusion of small guest particles of different sizes in a host fluid at liquid densities using molecular dynamics simulations. We observe an enhancement of the diffusivity of guest particles for a size related to the structure of the void space of the host fluid, analogous to the "levitation effect" observed for guest diffusion in porous solids. Friction and activation energy are found to be minimum for the guest size with maximum self-diffusivity. Wavelength dependent self-diffusivity indicates a monotonic and oscillatory dependence on wave number k for anomalous and linear regimes, respectively. These are associated with single and bi-exponential decay of the incoherent intermediate scattering function.
|Item Type:||Journal Article|
|Additional Information:||Copyright for this article belongs to American Physical Society.|
|Department/Centre:||Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Division of Physical & Mathematical Sciences > Physics
|Date Deposited:||28 Oct 2005|
|Last Modified:||01 Mar 2012 08:53|
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