Insights into Sorption and Molecular Transport of Aqueous Glucose into Zeolite Nanopores

Huda, Md Masrul; Saha, Chinmoy; Jahan, Nusrat; Wilson, Woodrow N.; Rai, Neeraj

doi:10.1021/acs.jpcb.1c10572

Title: Insights into Sorption and Molecular Transport of Aqueous Glucose into Zeolite Nanopores

Journal Article · 03 February 2022 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI: https://doi.org/10.1021/acs.jpcb.1c10572 · OSTI ID:1865128

Huda, Md Masrul ^[1]; Saha, Chinmoy ^[2]; Jahan, Nusrat ^[2]; Wilson, Woodrow N. ^[2];

^[2]

Mississippi State Univ., Mississippi State, MS (United States); Mississippi State University
Mississippi State Univ., Mississippi State, MS (United States)

Liquid-phase heterogeneous catalysis using zeolites is important for biomass conversion to fuels and chemicals. There is a substantial body of work on gas-phase sorption in zeolites with different topologies; however, studies investigating the diffusion of complex molecules in liquid medium into zeolitic nanopores are scarce. Here, we present a molecular dynamics study to understand the sorption and diffusion of aqueous β-d-glucose into β-zeolite silicate at T = 395 K and P = 1 bar. Through 2-μs-long molecular dynamics trajectories, we reveal the role of the solvent, the kinetics of the pore filling, and the effect of the water model on these properties. We find that the glucose and water loading is a function of the initial glucose concentration. Although the glucose concentration increases monotonically with the initial glucose concentration, the water loading exhibits a nonmonotonic behavior. At the highest initial concentration (~20 wt %), we find that the equilibrium loading of glucose is approximately five molecules per unit cell and displays a weak dependence on the water model. Glucose molecules follow a single-file diffusion in the nanopores due to confinement. Here, the dynamics of glucose and water molecules slows significantly at the interface. The average residence time for glucose molecules is an order of magnitude larger than that in the bulk solution, while it is about twice as large for the water molecules. Our simulations reveal critical molecular details of the glucose molecule’s local environment inside the zeolite pore relevant to catalytic conversion of biomass to valuable chemicals.

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Research Organization:: Mississippi State Univ., Mississippi State, MS (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC02-05CH11231; SC0018211

OSTI ID:: 1865128

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 6 Vol. 126; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Insights into Sorption and Molecular Transport of Aqueous Glucose into Zeolite Nanopores

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