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QM/MM Modelling Lecture 3 Some Application Examples Workshop Example cases for this afternoon. Quantum Simulation in Industry. Overview Objectives Extend QM/MM Codes and port to HPC architectures Incorporate QM/MM molecular dynamics for chemical reactions
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CH4 + D+ CH3D + H+
SiMethyl shift of the propenium ion
NO, NO2 (Automotive exhaust gas)
Energetics and structure of Cu species coordinated to the zeolite framework.
Absorbed Cu-NO species, structure and vibrational spectra
Decomposition chemistry of NO to N2O, N2 and O2
N2O (off-gas from HNO3 production)
Binding of N2O with the active site
Binding energies and vibrational frequencies
Thermodynamics of N2O decomposition pathways
Influence of other components of the off-gas (O2, NOx ,H2O), inhibitor action, binding energies etc.QUASI Zeolite catalysis applications
NOx decomposition on zeolite supported copper catalysts
Lead Partner: Norsk Hydro
Variation of inhibitor binding enthalpies and free energies with QM region and electrostatic interactions
Determination of activation energies, variation with QM scheme and QM/MM coupling.
Comparison of substrate structure with X-ray results
Influence of active site features on inhibitor binding energies and activation energies.
Systematic study of free energies of binding for novel inhibitors, inhibitor design
Understanding the mechanism of TIM action.Enzyme catalysis applications
Lead Partner: BASF
Base model on finite MM cluster
QM region sees fitted correction charges at outer boundary
QM region termination
Ionic pseudopotentials (e.g. Zn2+, O2-) associated with atoms in the boundary region
Shell model polarisation
Classical estimate of long-range dielectric effects (Mott/Littleton)
suitable for ionic materials
require specialised pseudopotentials
metal oxide surfacesSolid-state Embedding Scheme
GAMESS-UK SCF & shell forces
GAMESS-UK atomic forces
Geometry and electronic structure of bulk and surface QM clusters as a function of cluster size.
Adsorption of Cu(I) on the ZnO surface
Absorption energies, IR spectra and PES for CO on Cu and Zn sites
Stability of Cu clusters of different sizes and ox. states
Structure and energetics of absorption for formate, methoxy and carbonate on the surface, 13C chemical shifts
Transition states for proton and hydride transfer steps
Understanding promoter actionQUASI - Surface catalysis applications
Methanol synthesis from synthesis gas (CO, CO2 and H2) using the ternary catalyst system Cu/ZnO/Al2O3
e.g. CO + 2H2 -> CH3(OH)
Lead Partner: ICI