Webinar
Lecture series on application of Materials Studio's new module FlexTS in catalytic reactions
Introduction to FlexTS:
In the process of chemical reaction simulation, the TS search function is usually used to calculate the transition state, which requires us to clarify the reaction path, manually set up the reactant structure and product structure, and obtain the reactant energy, product energy and transition state energy through the TS search function. Heat of reaction is product energy minus reactant energy; The reaction energy barrier is transition state energy minus reactant energy.
However, for multi-step reactions, it is necessary to set up many intermediate state structures to ensure that each reaction is a primitive reaction; This requires us to carefully judge and study, so the setting of the intermediate state structure is very key. In this way, it is difficult to build a model for multi-step complex reactions. On the one hand, the intermediate state structure should be accurate, and on the other hand, the intermediate state should not be omitted.
Materials Studio V2021 adds FlexTS module, which shows very powerful functions in the study of diffusion migration, structural transformation, chemical reaction path and other problems.
Principle of FlexTS method
FlexTS is a module for calculating reaction paths, including minimum energy paths, transition states, and multi-step reactions. The basic principle process of Full Path in MEP is shown in the figure.
1. NEB method is used to calculate the trajectory file from reactants to products, and several intermediate structures are inserted between reactants and products to obtain the approximate energy path;
2. The transition state is optimized according to the structure with the highest energy, and a transition state structure is obtained;
3, from the transition state structure to the two directions of the forward reaction and the reverse reaction, to find the corresponding "reactants" and "products";
4. Finally, the whole reaction process is linked together to form the path with the least energy in the reaction process.
Therefore, in the simulation process, as long as the reactant structure and product structure are set up, the intermediate structure and energy in the path are automatically calculated. The stability and convergence are better than TSsearch. It can also be obtained for conformational transitions with very low energy barriers.
content:
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Application of FlexTS in catalytic reactions（1）2023.09.26 -14：00-15：30 |
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FlexTS introduction |
FlexTS principles and methods |
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Parameter setting |
DMol3 Engine parameter Settings |
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Simulate transition states |
Preparation of input files; |
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Transition state function application advantages expansion |
Input file preparation, operation skills and other operation drills; |
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Application of FlexTS in catalytic reactions（2）2023.10.10- 14：00-15：30 |
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Simulate the process of multi-step conversion reaction |
Multi-step proton transfer operation drill; |
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Application of calculation results |
The calculated results were applied to Reaction kinetix; |
Zhihu: PUHUA Simulation Computing (Video area)
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