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...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.展开更多
In this paper, we focus on the qualitative analysis of a parabolic^lliptic attraction- repulsion chemotaxis model with logistic source. Applying a fixed point argument, LP- estimate technique and Moser＇s iteration, w...In this paper, we focus on the qualitative analysis of a parabolic^lliptic attraction- repulsion chemotaxis model with logistic source. Applying a fixed point argument, LP- estimate technique and Moser＇s iteration, we derive that the model admits a unique 1 global solution provided the initial cell mass satisfying ｜｜u0｜｜L1≤ X4/xaCGN-2＋1/σ＋1σ（σ ＋ 1）-1/σ-1｜Ω｜ for σ = 1. While for σ〉 1, there are no restrictions on the initial cell mass and the result still holds.展开更多
基金supported by the National Natural Science Foundation of China (No.21688102)the National Key Research and Development Program of China (No.2018YFA0208600)
文摘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.
基金This work was supported by the National Natural Science Foundation of China （No. 61261044）.
文摘In this paper, we focus on the qualitative analysis of a parabolic^lliptic attraction- repulsion chemotaxis model with logistic source. Applying a fixed point argument, LP- estimate technique and Moser＇s iteration, we derive that the model admits a unique 1 global solution provided the initial cell mass satisfying ｜｜u0｜｜L1≤ X4/xaCGN-2＋1/σ＋1σ（σ ＋ 1）-1/σ-1｜Ω｜ for σ = 1. While for σ〉 1, there are no restrictions on the initial cell mass and the result still holds.
