Structure and dynamics of ethane confined in silica nanopores in the presence of CO 2

Liu, Tingting; Gautam, Siddharth; Cole, David R.; Patankar, Sumant; Tomasko, David; Zhou, Wei; Rother, Gernot

doi:10.1063/1.5134451

Title: Structure and dynamics of ethane confined in silica nanopores in the presence of CO ₂

Journal Article · Fri Feb 28 00:00:00 EST 2020 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5134451· OSTI ID:1606043

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^[1]; Patankar, Sumant ^[2]; Tomasko, David ^[2];

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The Ohio State Univ., Columbus, OH (United States). School of Earth Sciences
The Ohio State Univ., Columbus, OH (United States). Dept. of Chemical and Biomolecular Engineering
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States). Center for Neutron Research
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division

Fundamental understanding of the subcritical/supercritical behavior of key hydrocarbon species inside nano-porous matrices at elevated pressure and temperature is less developed compared to bulk fluids, but this knowledge is of great importance for chemical and energy engineering industries. This study explores in detail the structure and dynamics of ethane (C₂H₆) fluid confined in silica nanopores, with a focus on the effects of pressure and different ratios of C₂H₆ and CO₂ at non-ambient temperature. Quasi-elastic neutron scattering (QENS) experiments were carried out for the pure C₂H₆, C₂H₆:CO₂= 3:1, and 1:3 mixed fluids confined in 4-nm cylindrical silica pores at three different pressures (30 bars, 65 bars, and 100 bars) at 323 K. Two Lorentzian functions were required to fit the spectra, corresponding to fast and slow translational motions. No localized motions (rotations and vibrations) were detected. Higher pressures resulted in hindrances of the diffusivity of C₂H₆ molecules in all systems investigated. Pore size was found to be an important factor, i.e., the dynamics of confined C₂H₆ is more restricted in smaller pores compared to the larger pores used in previous studies. Molecular dynamics simulations were performed to complement the QENS experiment at 65 bars, providing supportive structure information and comparable dynamic information. The simulations indicate that CO₂ molecules are more strongly attracted to the pore surface compared to C₂H₆. The C₂H₆ molecules interacting with or near the pore surface form a dense first layer (L1) close to the pore surface and a second less dense layer (L2) extending into the pore center. Both the experiments and simulations revealed the role that CO₂ molecules play in enhancing C₂H₆ diffusion (“molecular lubrication”) at high CO₂:C₂H₆ ratios. The energy scales of the two dynamic components, fast and slow, quantified by both techniques, are in very good agreement. Herein, the simulations identified the fast component as the main contributor to the dynamics. Molecule motions in the L2 region are mostly responsible for the dynamics (fast and slow) that can be detected by the instrument.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; SC0006878

OSTI ID:: 1606043

Alternate ID(s):: OSTI ID: 1601908

Journal Information:: Journal of Chemical Physics, Vol. 152, Issue 8; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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