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Accelerating simulating method capable of overcoming rapid migration of surface species in heterogeneous catalysis

A technology of heterogeneous catalysis and simulation method, which is applied in the field of accelerated simulation to overcome the rapid migration of surface species in heterogeneous catalysis, and can solve problems such as the difficulty of kinetic Monte Carlo simulation of heterogeneous catalysis, and achieve the effect of wide practicability

Active Publication Date: 2019-01-11
EAST CHINA UNIV OF SCI & TECH
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Problems solved by technology

The migration process is an almost inevitable process in the surface reaction, which brings great difficulties to the kinetic Monte Carlo simulation of heterogeneous catalysis.

Method used

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  • Accelerating simulating method capable of overcoming rapid migration of surface species in heterogeneous catalysis
  • Accelerating simulating method capable of overcoming rapid migration of surface species in heterogeneous catalysis
  • Accelerating simulating method capable of overcoming rapid migration of surface species in heterogeneous catalysis

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Embodiment

[0051] Such as figure 1 As shown, the present invention provides a method for accelerating the simulation of overcoming the rapid transfer of surface species in heterogeneous catalysis, comprising the following steps:

[0052] 1) Start the simulation and initialize the catalyst crystal grid model;

[0053]2) The events in the heterogeneous catalysis process are divided into fast events and slow events. The classification methods include manual classification and program automatic discrimination: 1. Manual classification is to add the fast domain in the configuration file defining the event. If it is True, then If it is False, it is a slow event; 2. Automatic discrimination is to judge that if the forward and reverse process of an event occurs n times in a row, it will be automatically judged as a fast event, where n is a preset parameter;

[0054] 3) Traverse the surface sites for event matching, create a corresponding slow event probability list for the slow event list, and ...

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Abstract

The invention relates to an accelerating simulating method capable of overcoming rapid migration of surface species in heterogeneous catalysis. The accelerating simulating method comprises the following steps: 1) starting to simulate and initializing a catalyst crystal mesh model; 2) dividing events in the heterogeneous catalysis process into rapid events and slow events; 3) traversing surface sites for matching events, establishing a corresponding slow event probability list for a slow event list, and adopting a roulette algorithm for selecting a present iterative event; 4) performing VSSM canonical algorithm on the slow event probability list, thereby performing system boosting simulation, including selecting events and reaction sites, boosting system time, re-matching local environmentand updating the event list; 5) redistributing quick migrating species for quick events and updating the surface configuration; 6) repeating the step 4) till achieving the maximal iteration steps or the maximal system boosting time, and then performing data post-processing and ending. Compared with the prior art, the accelerating simulating method provided by the invention has the advantages of high practicability, quickness in boosting, physical significance, and the like.

Description

technical field [0001] The invention relates to the field of statistical numerical simulation calculations, in particular to an accelerated simulation method for overcoming the rapid migration of surface species in heterogeneous catalysis. Background technique [0002] Kinetic Monte Carlo simulation plays a vital role in connecting microscale first-principle calculations with macrodynamic phenomena. This method has been widely and successfully applied to complex surface multiphase various studies in catalysis. At present, researchers can use commercial quantum chemistry software to calculate the thermodynamic and kinetic energy data of each possible elementary reaction in the catalytic system. Various macroscopic kinetic properties of the system, such as conversion frequency / reaction rate, species coverage and surface configuration of the catalyst surface, etc. [0003] Kinetic Monte Carlo is a numerical simulation calculation method based on statistics. It is a coarse-gra...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/00
Inventor 曹宵鸣邵正将胡培君
Owner EAST CHINA UNIV OF SCI & TECH
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