Multiscale Screening of Porous Materials: From Molecular Simulation to Process Modelling

Amir Hajiahmadi Farmahini, Shreenath Krishnamurthy, Richard Gowers, Daniel Friedrich, Stefano Brandani, Lev Sarkisov

Research output: Contribution to conferencePoster


Recent advances in materials engineering has led to discovery and synthesis of new generations of porous materials. These discoveries have fundamentally changed prospect of nanotechnologies and the way we now design emerging technologies for new applications. Traditional approaches in which every new material could be experimentally examined to determine its suitability for a particular application can no longer afford screening of large group of materials being discovered every day. On the other hand, hitherto, the computational screening strategies have been predominantly relying on molecular simulation approaches, which despite having paved the way for computational methods in general, have not yet led to any viable technology [1-4]. This is in part due to limited access to accurate force fields for molecular simulation of many new materials. Furthermore, in addition to their nano-scale properties, performance of materials in real processes also depends on the process configuration and its associated cycle parameters for which molecular simulations cannot provide any information. Therefore, multi-scale computational screening approaches are required to effectively and quickly identify best groups of materials from hundreds of other potential candidates for a particular application before the actual experimental effort is commenced.

Here, we propose a novel multi-scale approach, where ranking of porous materials is based on their performance in the actual process, although the key characteristics of the materials are still examined in the molecular scales. We present a process modelling and optimization toolbox in which molecular simulations provide equilibrium and transport data, while the materials ranking is performed in the process scale where effects of process configuration, materials stability and process cycle parameters are taken into account. We have case studied a small group of materials consisting of three families of MOFs, ZIFs and zeolites in application for post-combustion carbon capture. In contrast to previous studies [5], we have validated the accuracy of our process simulation tools using an in-house Dual-Piston Pressure Swing Adsorption (DP-PSA) set-up [6]. Variants of the Skarstrom cycle are considered for the carbon capture process, and the ultimate ranking is achieved based on the analysis of the “recovery-purity” and “energy penalty-productivity” behavior of each material.

This work is supported by the UK Engineering and Physical Sciences Research Council (EPSRC).

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[2] C. E. Wilmer, M. Leaf, C. Y. Lee, et al., Nat. Chem., 4, 83(2012).
[3] L.-C. Lin, A. H. Berger, R. L. Martin, et al., Nat. Mater., 11, 633 (2012).
[4] J. Kim, M. Abouelnasr, L.-C. Lin, Smit, B. J. Am. Chem. Soc., 135, 7545 (2013).
[5] A. Nalaparaju, M. Khurana, S. Farooq, et al., Chem. Eng. Sci., 124, 70 (2015).
[6] D. Friedrich, M.-C. Ferrari, S. Brandani, Ind. Eng. Chem. Res., 52, 8897 (2013).

Original languageEnglish
Publication statusE-pub ahead of print - 14 May 2017
Event11th International Symposium on the Characterization of Porous Solids: COPS-XI - The Palais des Papes in Avignon , Avignon, France
Duration: 14 May 201717 May 2017


Conference11th International Symposium on the Characterization of Porous Solids
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