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首页> 外文会议>European simulation multiconference >KINETIC MONTE CARLO SIMULATION OF ADSORPTION, DIFFUSION AND REACTION IN SINGLE-FILE NETWORKS AT STEADY STATE CONDITIONS
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KINETIC MONTE CARLO SIMULATION OF ADSORPTION, DIFFUSION AND REACTION IN SINGLE-FILE NETWORKS AT STEADY STATE CONDITIONS

机译：在稳态条件下单文件网络中吸附，扩散和反应的动态蒙特卡罗模拟

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Derouane and Gabelica postulated in the concept of "molecular traffic control" an enhancement of the effective conversion rate in catalytic reactions if the reactant and product molecules avoid each other by preferentially choosing different channel systems on their diffusion path into and out of the catalytic particles. As a main deficiency of this concept, so far no clear theoretical criteria for the occurrence of this effect are known. In the present communication we consider a network of channels with single-file confinement and selective adsorption affinity to either the reactant or the product molecules as a model with which for the first time the possibility of reactivity enhancement by molecular traffic control may be rigorously demonstrated. The molecular distributions are analyzed over the different elements of the channel system in dependence on the intrinsic reactivity and the pore filling factors. The obtained patterns are compared with those of a reference system where all channels are equally accessible by the reactant and product molecules.
机译：Derouane和Gabelica在“分子流量控制”在催化反应中的有效转化率的增强的概念假定，如果反应物和产物分子避免彼此可以通过扩散路径上优先地选择不同的信道的系统进入和离开催化颗粒。因为这一概念的一个主要缺陷，对于这种效应的发生至今没有明确的理论标准是已知的。在本通信我们考虑具有单文件限制和选择性吸附亲和力任一反应物或产物分子作为与首次通过分子交通控制的反应性增强的可能性可以被严格地展示了一个模型通道的网络。分子分布分析在沟道系统的不同元件中的固有反应性和孔隙填充因子的依赖性。将所获得的模式与那些基准系统，其中所有通道都被反应物和产物分子同样可访问的比较。

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