Modelling Benzene Diffusion in a Zeolite with Constraint Molecular Dynamics
Itinerary:
Zeolites in Chemistry
ZSM5 /Silicalite 1
Benzene in Silicalite-1
Ways Forward
Transition State Theory
The Bluemoon Ensemble
Free Energy and Force
The Bluemoon Ensemble - Derivation
Constraint Force
Transmission Coefficient
ReactionCoordinate
Bz in Silicalite-1 - Working Coordinates
Corrected Constraint Force
Simulations: Force Field
Simulations: Molecular Dynamics
COM Path: Straight Channel (Rigid)
Reaction Coordinate: Straight Channel (R)
Free Energy and Force: Str. Channel (R)
Free Energy and Force: Str. Channel (F)
COM Path (z): Sinusoidal Channel (Rigid)
COM Path(u): Sinusoidal Channel (Rigid)
Reaction Coordinate: Sin. Channel (R)
Free Energy and Force: Sin. Channel (R)
Free Energy and Force: Sin. Channel (F)
Equilibrium Populations of Adsorption Sites
Rate Constants (Flexible Lattice)
Calculation of Diffusion
Benzene Mean-Squared Displacement
Diffusion Constants (Flexible Lattice)
Conclusions
Email: w.smith@dl.ac.uk
Other information: Computational Science and Engineering CCLRC Daresbury Laboratory Daresbury Warrington WA4 4AD