[Example] MaterialsStudio Transition State Exploration

basic information

【Tools】 ■ Quantum Mechanics Simulation Tool ■ Classical Simulation Tool ■ Mesoscale Simulation Tool ■ Statistical Tool ■ Analysis/Crystallization Tool 【Examples】 ・Crystal Growth ・Behavior of Atoms on Crystal Surfaces ・Crystal Analysis ・Calculation of Physical Properties ・Sputtering Simulation ・Improvement of Lubricant Performance ・Catalysts ・Tribochemical (Lubrication) Reactions 　　　etc. *For more details, please feel free to contact us. Wavefront Corporation Sales Department MAIL: sales@wavefront.co.jp URL: https://www.wavefront.co.jp/

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Detailed information

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  Materials Studio provides a graphical user environment called Materials Studio Visualizer, which can be used to create, manipulate, and display models of molecules, crystals, surfaces, polymers, and mesoscale structures.

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  Multiscale Simulation of Materials 'Materials Studio' is a comprehensive modeling/simulation platform equipped with: - Quantum mechanics (Density Functional Theory) - Classical mechanics (Molecular Dynamics Calculations) - Mesoscale (Dissipative Particle Dynamics Calculations, etc.) along with statistical, analytical, and crystallization tools.

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  ◇Transition State Exploration Using LST/QST (Overview) - To explore the potential energy surface of a chemical reaction, information regarding structural, energetic, and kinetic aspects for each step of the reaction process is necessary. - Among that information, finding the transition state is particularly important. - In this case, we are analyzing using LST and QST, which are well-known methods for transition state exploration, in "Materials Studio."

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  ◇Calculation Model and Methods 221_4 - Vinyl alcohol was used as the reactant, and acetaldehyde was used as the product in the calculation model. - Additionally, by using LST to linearly interpolate the reaction pathway from the reactants and products, we created the reaction pathway. - By combining this reaction pathway with QST, we will conduct a transition state search. - For the structural optimization of the model and the transition state search, we used the DMol3 module, which can handle a wide range of computational targets in quantum mechanical calculations.

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  ◇Discussion of the Required Physical Property Values - The diagram shows the flow of transition state analysis. - First, by combining the linear reaction pathway obtained from LST with QST, we explore and plot the reaction pathway. - Next, we analyze the spectrum from the results and visualize the molecular movements related to the peaks of the imaginary frequencies. - In the visualized molecule, it can be seen that as hydrogen moves, the bond order also changes.