Quantum dots diffusion model

The important fact is that the number of collisions Zr increases with temperature. It may be attributed to the effect of attraction forces. They accelerate the molecule motion along the classical trajectories favouring more effective R-T relaxation. This effect becomes relatively weaker with increase of temperature. As a result the effective cross-section decreases monotonically [199], as was predicted for the quantum J-diffusion model in [186] (solid line) but by classical trajectory calculations (dotted and broken lines) as well. At temperatures above 300 K both theoretical approaches are in satisfactory mutual agreement whereas some other approaches used in [224, 225] as well as SCS with attraction forces neglected [191] were shown to have the opposite temperature dependence for Zr [191]. Thus SCS results with a... 

Molecular models can considerably impact the chemical process industry. Obviously, numerous problems fall beyond the realm of conventional molecular simulation (see the example above on zeolitic membranes). Examples include dynamics of protein folding, diffusion through microporous membranes and human cells, formation of quantum dots in heteroepitaxial growth of semiconductors, and pattern formation on catalyst surfaces. 

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