Guo Long, Xiao Lizhi, Shan Xiaowen, Zhang Xiaoling
State Key Laboratory of Petroleum Resources and Prospecting, China University of Petroleum, Beijing 102249, China.
Beijing Aeronautical Science and Technology Research Institute of COMAC, Beijing 102211, China.
Sci Rep. 2016 Jun 3;6:27134. doi: 10.1038/srep27134.
The research of adsorption theory has recently gained renewed attention due to its critical relevance to a number of trending industrial applications, hydrogen storage and shale gas exploration for instance. The existing theoretical foundation, laid mostly in the early twentieth century, was largely based on simple heuristic molecular interaction models and static interaction potential which, although being insightful in illuminating the fundamental mechanisms, are insufficient for computations with realistic adsorbent structure and adsorbate hydrodynamics, both critical for real-life applications. Here we present and validate a novel lattice Boltzmann model incorporating both adsorbate-adsorbate and adsorbate-adsorbent interactions with hydrodynamics which, for the first time, allows adsorption to be computed with real-life details. Connection with the classic Ono-Kondo lattice theory is established and various adsorption isotherms, both within and beyond the IUPAC classification are observed as a pseudo-potential is varied. This new approach not only enables an important physical to be simulated for real-life applications, but also provides an enabling theoretical framework within which the fundamentals of adsorption can be studied.
由于吸附理论与许多热门工业应用（例如储氢和页岩气勘探）密切相关，其研究最近重新受到关注。现有的理论基础大多建立于20世纪初，主要基于简单的启发式分子相互作用模型和静态相互作用势，尽管这些模型在阐明基本机制方面具有启发性，但对于具有现实吸附剂结构和吸附质流体动力学的计算来说是不够的，而这两者对于实际应用都至关重要。在此，我们提出并验证了一种新颖的格子玻尔兹曼模型，该模型将吸附质-吸附质和吸附质-吸附剂相互作用与流体动力学相结合，首次允许在考虑实际细节的情况下计算吸附过程。建立了与经典小野-近藤晶格理论的联系，并随着伪势的变化观察到了国际纯粹与应用化学联合会（IUPAC）分类内外的各种吸附等温线。这种新方法不仅能够针对实际应用模拟一个重要的物理过程，还提供了一个理论框架，在其中可以研究吸附的基本原理。
