Computational Prediction of Water Sorption in Facilitated Transport Membranes

Deng, Xuepeng; Han, Yang; Lin, Li-Chiang; Ho, W. S. Winston

doi:10.1021/acs.jpcc.1c09259

Title: Computational Prediction of Water Sorption in Facilitated Transport Membranes

Journal Article · 14 February 2022 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.1c09259 · OSTI ID:1864401

^[1]; Han, Yang ^[2];

^[3];

^[2]

The Ohio State Univ., Columbus, OH (United States); The Ohio State University
The Ohio State Univ., Columbus, OH (United States)
The Ohio State Univ., Columbus, OH (United States); National Taiwan Univ., Taipei (Taiwan)

Polymeric facilitated transport membranes (FTMs) have emerged as an innovative class of promising carbon capture technology. Studies have shown that the transport properties of an FTM are significantly influenced by its water uptake. In order to better quantify FTM performance, we herein explore the potential of computational techniques to predict the equilibrium water uptake values of FTMs. Two prediction approaches were examined. First, the water sorption was explicitly simulated by iteratively conducting grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. Second, the water sorption was predicted based on the chemical potential of the adsorbed water, which was calculated using the Widom insertion or continuous fractional component Monte Carlo (CFCMC) method. The chemical potential-based approach with CFCMC demonstrated good prediction of the equilibrium water uptake values of FTMs with poly(N-vinylformamide-co-vinylamine) as fixed-site carrier and 2-(1-piperazinyl)ethylamine sarcosinate as mobile carrier. The predicted water uptake values increased with increasing mobile carrier content and were in good agreement with the experimental values. Furthermore, the higher water uptake promoted the diffusion of CO₂, N₂, and mobile carrier as well as slightly stifled the sorption of N₂. Such an approach significantly contributes to a more comprehensive theoretical evaluation of FTMs.

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Research Organization:: The Ohio State Univ., Columbus, OH (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: FE0031731

OSTI ID:: 1864401

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 7 Vol. 126; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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