Dear researchers,
I want to calculate the diffusion coefficient and MSD of water in MFI zeolite using molecular dynamics simulation. I chose two different Pristine MFI supercells, similar in number of atoms and number of unit cells but different in dimension (I mean, one of them is a bit larger in one direction but smaller in other directions). The number of unit cells is equal, as is the number of water molecules. Why is the diffusion coefficient different in these systems?
Thanks
Yes, the shape of the zeolite has a significant effect on the diffusion coefficient of guest molecules (such as water) in molecular dynamics simulations. Jaffri. Re
As per ur choice, despite having the same number of unit cells and number of water molecules differences in confinement, boundary effects, structural heterogeneity, hydration environments, finite-size effects, and temperature control will contribute to variations in the diffusion co-efficient and MSD of water in two differently dimensioned MFI zeolite supercells.
Yes, the zeolite shape affects the diffusion coefficient. Different shapes impact water molecule pathways, pore accessibility, and surface interactions. A larger dimension in one direction may allow easier diffusion, while smaller dimensions can restrict movement, altering the diffusion behavior.
All of which can be easily done at mdsim360.com, a new platform that lets you run MD simulations entirely online without local installation.
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