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Dual control cell reaction ensemble molecular dynamics: A method for simulations of reactions and adsorption in porous materials

机译：双重控制细胞反应集合分子动力学：模拟多孔材料中反应和吸附的方法

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摘要

We present a simulation tool to study fluid mixtures that are simultaneously chemically reacting and adsorbing in a porous material. The method is a combination of the reaction ensemble Monte Carlo method and the dual control volume grand canonical molecular dynamics technique. The method, termed the dual control cell reaction ensemble molecular dynamics method, allows for the calculation of both equilibrium and nonequilibrium transport properties in porous materials such as diffusion coefficients, permeability, and mass flux. Control cells, which are in direct physical contact with the porous solid, are used to maintain the desired reaction and flow conditions for the system. The simulation setup closely mimics an actual experimental system in which the thermodynamic and flow parameters are precisely controlled. We present an application of the method to the dry reforming of methane reaction within a nanoscale reactor model in the presence of a semipermeable membrane that was modeled as a porous material similar to silicalite. We studied the effects of the membrane structure and porosity on the reaction species permeability by considering three different membrane models. We also studied the effects of an imposed pressure gradient across the membrane on the mass flux of the reaction species. Conversion of syngas (H-2/CO) increased significantly in all the nanoscale membrane reactor models considered. A brief discussion of further potential applications is also presented. (C) 2004 American Institute of Physics.
机译：我们提供一种仿真工具来研究在多孔材料中同时发生化学反应和吸附的流体混合物。该方法是反应集合蒙特卡罗方法和双重控制体积大规范分子动力学技术的结合。该方法称为双重控制细胞反应集成分子动力学方法，可以计算多孔材料中的平衡和非平衡传输性质，例如扩散系数，渗透率和质量通量。与多孔固体直接物理接触的对照池用于维持系统所需的反应和流动条件。模拟设置紧密模拟实际的实验系统，在该系统中精确控制了热力学和流量参数。我们提出了该方法在纳米反应器模型中甲烷反应的干法重整中的应用，该模型存在于被模拟为类似于硅质岩的多孔材料的半透膜下。通过考虑三种不同的膜模型，我们研究了膜结构和孔隙度对反应物种渗透性的影响。我们还研究了跨膜施加的压力梯度对反应物质量通量的影响。在所考虑的所有纳米级膜反应器模型中，合成气（H-2 / CO）的转化率均显着提高。还简要讨论了进一步的潜在应用。 （C）2004年美国物理研究所。

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