title: Modeling adsorption with lattice Boltzmann equation.
abstract: 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.
authors.affiliation: State Key Laboratory of Petroleum Resources and Prospecting, China University of Petroleum, Beijing 102249, China.
authors.forename: Long
authors.initials: L
authors.lastname: Guo
authors.affiliation: State Key Laboratory of Petroleum Resources and Prospecting, China University of Petroleum, Beijing 102249, China.
authors.forename: Lizhi
authors.initials: L
authors.lastname: Xiao
authors.affiliation: 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.
authors.forename: Xiaowen
authors.initials: X
authors.lastname: Shan
authors.affiliation: Research Institute of Petroleum Exploration and Development, China National Petroleum Cooperation, Beijing 100083, China.
authors.forename: Xiaoling
authors.initials: X
authors.lastname: Zhang