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Computer Modeling of Chemical Systems Piti Treesukol.

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Presentation on theme: "Computer Modeling of Chemical Systems Piti Treesukol."— Presentation transcript:

1 Computer Modeling of Chemical Systems Piti Treesukol

2 Molecular/Ionic Species Define initial structure Define charge/multiplicity Method/Basis set  Optimized structure  Obrbitals/Charge density  Vibrational Frequency  Energy  Thermodynamic properties H 2 O (0 1) H 3 O + (1 1) CH 3 COOH (0 1) CH 3 COO – (1 1)

3 Reaction E(H 2 O) E(CH 3 OOH) E(H 2 O+CH 3 OOH) E(H 3 O + +CH 3 OO – ) E(H 3 O + ) E(CH 3 OO – ) Adsorption Desorption Proton transfer

4 Activation Energy 2 Binding Energy Protonation Energy Energy Profile Energy level diagram CH 3 COOH + H 2 O CH 3 COO – + H 3 O + Binding Energy Transition state 2 Transition state 1 Transition state 3

5 Common Reactions Substitution Addition Abstraction

6 ZSM-5 zeolite 3D-crystalline structure XYZ Coordinate

7 Straight Channel

8 ZigZag Channel

9

10 ZSM-5

11 H-ZSM-5/H 2 O

12 Cluster Model Tailoring

13 Cluster Model of H-ZSM-5 Terminated atoms Boundary Atoms can be fixed to mimic the crystal contraints.

14 Acidic Zeolite Acidity  OH-Bond length  Protonation energy  Effect of framework  Effect of composition (Si/Al)  Effect of proton density  Location of Al ?  Location of H ?

15 Transition State H 3 O + + H 2 O

16 Basis Set Superposition Error (BSSE) E(H 3 O + /small) E(H 3 O + /big)


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