Adsorption, X-ray diffraction, photoelectron, and atomic emission spectroscopy benchmark studies for the eighth industrial fluid properties simulation challenge

Abstract

The primary goal of the eighth industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in activated carbon materials. The challenge focused on the adsorption of perfluorohexane in the activated carbon standard BAM-P109 (Panne and Thünemann 2010). Entrants were challenged to predict the adsorption of perfluorohexane in the activated carbon at a temperature of 273 K and at relative pressures of 0.1, 0.3, and 0.6. The relative pressure (P/Po) is defined as that relative to the bulk saturation pressure predicted by the fluid model at a given temperature (273 K in this case). The predictions were judged by comparison to a set of experimentally determined values, which are published here for the first time and were not disclosed to the entrants prior to the challenge. Benchmark experimental studies, described herein, were also carried out and provided to entrants in order to aid in the development of new force fields and simulation methods to be employed in the challenge. These studies included argon, carbon dioxide, and water adsorption in the BAM-P109 activated carbon as well as X-ray diffraction, X-ray microtomography, photoelectron spectroscopy, and atomic emission spectroscopy studies of BAM-P109. Several concurrent studies were carried out for the BAM-P108 activated carbon (Panne and Thünemann 2010). These are included in the current manuscript for comparison.

Predicting the adsorption of n-perfluorohexane in BAM-P109 standard activated carbon by molecular simulation using SAFT-γ Mie coarse-grained force fields

“…After the disclosure of the Benchmark results (Ross et al, 2016), we were pleased to discover that our predictions had the correct behaviour. Our prediction and the experimental data (made available at a special session sponsored by CoMSEF at the AIChE annual meeting) are compared in Figure 8.…”

The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

“…Competitions of this type would be similar to the Industrial Fluid Properties Simulation Challenge (IFPSC)[304] (nine editions to date), in which challenge entrants computationally predict some thermophysical property based on limited experimental measurements on which to tune their simulations or other predictive method. For example, the 2012 and 2014 IFPSC competitions [305–308] involved prediction of adsorption isotherms for perfluorohexane adsorption on zeolite and activated carbon adsorbents, respectively, with only simple isotherms (Nitrogen and/or Argon), pore-size distribution, and other structural characteristics as training data. Lastly, force field development and competitions based on open data resources like those from NIST may also adopt workflow practices similar to “continuous integration” (CI) that is widely used in software engineering.…”

The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

“…Competitions of this type would be similar to the Industrial Fluid Properties Simulation Challenge (IFPSC) 230 (nine editions to date), in which challenge entrants are computationally predict some thermophysical property based on limited experimental measurements on which to tune their simulations or other predictive method. For example, the 2012 and 2014 IFPSC competitions [231][232][233][234] involved prediction of adsorption isotherms for perfluorohexane adsorption on zeolite and activated carbon adsorbents, respectively, with only simple isotherms (Nitrogen and/or Argon), poresize distribution, and other structural characteristics as training data. Lastly, force field development and competitions based on open data resources like those from NIST may also adopt workflow practices similar to "continuous integration" (CI) that is widely used in software engineering.…”