使用分子动力学模拟同时探测多孔材料中的气体扩散和吸附特性,The Journal of Physical Chemistry C

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使用分子动力学模拟同时探测多孔材料中的气体扩散和吸附特性
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2023-08-24 , DOI: 10.1021/acs.jpcc.3c02745
Min-Hsien Lin, Li-Chiang Lin

开发了一种扩展的两相热力学 (2PT) 模型（表示为 ext-2PT），用于基于分子动力学 (MD) 模拟同时提取多孔材料中吸附物的吸附和扩散特性。该模型将化学势描述为类气体和类固体贡献与新引入的g的线性组合除了原始 2PT 方法中使用的流动性之外。ext-2PT 方法可用于计算吸附系统的化学势作为吸附吸收的函数。然后可以采用插值方案来确定任何给定气相化学势值下的平衡负载，从而产生吸附等温线。同时，吸附物的扩散系数可以通过同一组 MD 模拟从零频率下的态密度 (DOS) 直接计算。ext-2PT 模型的适用性通过其对甲烷在两种金属有机框架 (MOF)、IRMOF-1 和 Cu-BTC 以及体积难以接近的沸石 FAU 中的吸附和扩散的准确预测得到了证明。全面的，

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Simultaneously Probing Gaseous Diffusion and Adsorption Properties in Porous Materials Using Molecular Dynamics Simulations

An extended two-phase thermodynamics (2PT) model, denoted as ext-2PT, is developed to simultaneously extract both the adsorption and diffusion properties of adsorbates in porous materials based on molecular dynamics (MD) simulations. The model describes the chemical potential as a linear combination of the gas-like and solid-like contribution with a newly introduced g fraction, aside from the fluidicity used in the original 2PT method. The ext-2PT method can be applied to compute the chemical potential of an adsorbed system as a function of adsorption uptake. An interpolation scheme can then be employed to determine the equilibrium loading at any given gas-phase chemical potential values, thus yielding adsorption isotherms. The diffusion coefficients of adsorbates can, meanwhile, be directly computed from the density of state (DOS) at zero frequency by the same set of MD simulations. The applicability of the ext-2PT model is demonstrated by its accurate predictions on the adsorption and diffusion of methane in two metal–organic frameworks (MOFs), IRMOF-1 and Cu-BTC, as well as in zeolite FAU with inaccessible volume. Overall, this ext-2PT model represents an effective and efficient approach capable of simultaneously computing adsorption isotherms and diffusion coefficients by a single set of MD simulations.

更新日期：2023-08-24

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