Tong-hao Shen, Xin Xu. The XPK Package: A Comparison between the Extended Phenomenological Kinetic (XPK) Method and the Conventional Kinetic Monte Carlo (KMC) Method[J]. Chinese Journal of Chemical Physics , 2019, 32(1): 143-150. doi: 10.1063/1674-0068/cjcp1901013
Citation: Tong-hao Shen, Xin Xu. The XPK Package: A Comparison between the Extended Phenomenological Kinetic (XPK) Method and the Conventional Kinetic Monte Carlo (KMC) Method[J]. Chinese Journal of Chemical Physics , 2019, 32(1): 143-150. doi: 10.1063/1674-0068/cjcp1901013

The XPK Package: A Comparison between the Extended Phenomenological Kinetic (XPK) Method and the Conventional Kinetic Monte Carlo (KMC) Method

doi: 10.1063/1674-0068/cjcp1901013
Funds:  This work was supported by the National Natural Science Foundation of China (No.21688102) and the National Key Research and Development Program of China (No.2018YFA0208600).
  • Received Date: 2019-01-21
  • Recently, we proposed the extended phenomenological kinetics (XPK) method, which overcomes the notorious timescale separation difficulty between fast diffusion and slow chemical reactions in conventional kinetic Monte Carlo (KMC) simulations. In the present work, we make a comprehensive comparison, based on the newly developed XPK package, between the XPK method and the conventional KMC method using a model hydrogenation reaction system. Two potential energy surfaces with different lateral interactions have been designed to illustrate the advantages of the XPK method in computational costs, parallel efficiency and the convergence behaviors to steady states. The XPK method is shown to be efficient and accurate, holding the great promise for theoretical modelling in heterogeneous catalysis, in particular, when the role of the lateral interactions among adsorbates is crucial.

     

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      沈阳化工大学材料科学与工程学院 沈阳 110142

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