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.

Full path stage

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.


Application of FlexTS in catalytic reactions(1)2023.09.26 -14:00-15:30

FlexTS introduction

FlexTS principles and methods
Application scenarios of FlexTS

Parameter setting

DMol3 Engine parameter Settings
DFTB+ Engine parameter Settings

Simulate transition states

Preparation of input files;
Compared with TS search function in DMol3, the operation is demonstrated from operation and result analysis.
Using DFTB+ as the calculation engine, the transition state calculation of Flex TS is performed.

Transition state function application advantages expansion

Input file preparation, operation skills and other operation drills;
The advantages of transition state calculation in Flex TS are summarized to improve operation efficiency.

Application of FlexTS in catalytic reactions(2)2023.10.10- 14:00-15:30

Simulate the process of multi-step conversion reaction

Multi-step proton transfer operation drill;
Evolution of material structure;

Application of calculation results

The calculated results were applied to Reaction kinetix;
Results Applied to Cantera module;
The calculation results should be applied to ReactionFinder;


Video playback
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