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Title: Structure and Dynamics of Ethane Confined in Silica Nanopores in the Presence of CO2

Abstract

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 comparablemore » 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.« less

Authors:
 [1];  [1];  [1];  [1];  [1];  [2]; ORCiD logo [3]
  1. Ohio State University
  2. National Institute of Standards and Technology (NIST)
  3. ORNL
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1606043
Alternate Identifier(s):
OSTI ID: 1601908
Grant/Contract Number:  
[AC05-00OR22725; SC0006878]
Resource Type:
Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
[ Journal Volume: 152; Journal Issue: 8]
Country of Publication:
United States
Language:
English

Citation Formats

Liu, Tingting, Gautam, Siddharth, Cole, David, Patankar, Sumant, Tomasko, David, Zhou, Wei, and Rother, Gernot. Structure and Dynamics of Ethane Confined in Silica Nanopores in the Presence of CO2. United States: N. p., 2020. Web. doi:10.1063/1.5134451.
Liu, Tingting, Gautam, Siddharth, Cole, David, Patankar, Sumant, Tomasko, David, Zhou, Wei, & Rother, Gernot. Structure and Dynamics of Ethane Confined in Silica Nanopores in the Presence of CO2. United States. doi:10.1063/1.5134451.
Liu, Tingting, Gautam, Siddharth, Cole, David, Patankar, Sumant, Tomasko, David, Zhou, Wei, and Rother, Gernot. Sat . "Structure and Dynamics of Ethane Confined in Silica Nanopores in the Presence of CO2". United States. doi:10.1063/1.5134451.
@article{osti_1606043,
title = {Structure and Dynamics of Ethane Confined in Silica Nanopores in the Presence of CO2},
author = {Liu, Tingting and Gautam, Siddharth and Cole, David and Patankar, Sumant and Tomasko, David and Zhou, Wei and Rother, Gernot},
abstractNote = {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.},
doi = {10.1063/1.5134451},
journal = {The Journal of Chemical Physics},
number = [8],
volume = [152],
place = {United States},
year = {2020},
month = {2}
}

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  • Badmos, Sakiru B.; Striolo, Alberto; Cole, David R.
  • The Journal of Physical Chemistry C, Vol. 122, Issue 26
  • DOI: 10.1021/acs.jpcc.8b04527

Preferential Adsorption in Ethane/Carbon Dioxide Fluid Mixtures Confined within Silica Nanopores
journal, November 2019

  • Elola, M. Dolores; Rodriguez, Javier
  • The Journal of Physical Chemistry C, Vol. 123, Issue 51
  • DOI: 10.1021/acs.jpcc.9b07969

The glassy phase of 1-cyanoadamantane; a study of the molecular reorientations by high-resolution quasi-elastic neutron scattering
journal, January 1987

  • Bee, M.; Foulon, M.; Amoureux, J. P.
  • Journal of Physics C: Solid State Physics, Vol. 20, Issue 3
  • DOI: 10.1088/0022-3719/20/3/005

Dynamics of Propane in Nanoporous Silica Aerogel: A Quasielastic Neutron Scattering Study
journal, July 2015

  • Gautam, Siddharth; Liu, Tingting; Rother, Gernot
  • The Journal of Physical Chemistry C, Vol. 119, Issue 32
  • DOI: 10.1021/acs.jpcc.5b03444

Dynamics and Structure of Hydration Water on Rutile and Cassiterite Nanopowders Studied by Quasielastic Neutron Scattering and Molecular Dynamics Simulations
journal, February 2007

  • Mamontov, E.; Vlcek, L.; Wesolowski, D. J.
  • The Journal of Physical Chemistry C, Vol. 111, Issue 11
  • DOI: 10.1021/jp067242r

Dynamics of Hydration Water on Rutile Studied by Backscattering Neutron Spectroscopy and Molecular Dynamics Simulation
journal, July 2008

  • Mamontov, E.; Wesolowski, D. J.; Vlcek, L.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 32
  • DOI: 10.1021/jp711965x

Structure and dynamics of water on the forsterite surface
journal, January 2018

  • Liu, Tingting; Gautam, Siddharth; Wang, Hsiu-Wen
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 44
  • DOI: 10.1039/c8cp05075a

Dynamics of alkane chains included in an organic matrix: Molecular dynamics simulation and comparison with neutron scattering experiment
journal, August 1998

  • Morelon, Nhan-Duc; Kneller, Gerald R.; Ferrand, Michel
  • The Journal of Chemical Physics, Vol. 109, Issue 7
  • DOI: 10.1063/1.476879

Transport Diffusivity of N 2 and CO 2 in Silicalite:  Coherent Quasielastic Neutron Scattering Measurements and Molecular Dynamics Simulations
journal, August 2004

  • Papadopoulos, George K.; Jobic, Hervé; Theodorou, Doros N.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 34
  • DOI: 10.1021/jp049265g

Quasi-elastic neutron scattering and molecular dynamics simulation as complementary techniques for studying diffusion in zeolites
journal, May 2007


Dynamics of Adsorbed Hydrocarbon in Nanoporous Zeolite Framework
journal, June 2009

  • Sharma, V. K.; Gautam, S.; Mitra, S.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 23
  • DOI: 10.1021/jp9014405

Effects of water on the stochastic motions of propane confined in MCM-41-S pores
journal, January 2019

  • Gautam, Siddharth; Le, Tran Thi Bao; Rother, Gernot
  • Physical Chemistry Chemical Physics, Vol. 21, Issue 45
  • DOI: 10.1039/c9cp04741g

DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism
journal, January 2006

  • Todorov, Ilian T.; Smith, William; Trachenko, Kostya
  • Journal of Materials Chemistry, Vol. 16, Issue 20, p. 1911-1918
  • DOI: 10.1039/b517931a

Propane–Water Mixtures Confined within Cylindrical Silica Nanopores: Structural and Dynamical Properties Probed by Molecular Dynamics
journal, September 2017


Effects of Confinement and Pressure on the Vibrational Behavior of Nano-Confined Propane
journal, July 2018

  • Gautam, Siddharth; Kolesnikov, Alexander I.; Rother, Gernot
  • The Journal of Physical Chemistry A, Vol. 122, Issue 33
  • DOI: 10.1021/acs.jpca.8b05028

Reinvestigation of the structure of low cristobalite
journal, May 1965


Mechanisms for Silanol Formation on Amorphous Silica Fracture Surfaces
journal, May 1999


Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
journal, January 2004

  • Cygan, Randall T.; Liang, Jian-Jie; Kalinichev, Andrey G.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 4
  • DOI: 10.1021/jp0363287

A smooth particle mesh Ewald method
journal, November 1995

  • Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L.
  • The Journal of Chemical Physics, Vol. 103, Issue 19
  • DOI: 10.1063/1.470117

DAVE: A Comprehensive Software Suite for the Reduction, Visualization, and Analysis of Low Energy Neutron Spectroscopic Data
journal, November 2009

  • Azuah, Richard Tumanjong; Kneller, Larry R.; Qiu, Yiming
  • Journal of Research of the National Institute of Standards and Technology, Vol. 114, Issue 6
  • DOI: 10.6028/jres.114.025

Observation of fragile-to-strong liquid transition in surface water in CeO2
journal, November 2005

  • Mamontov, E.
  • The Journal of Chemical Physics, Vol. 123, Issue 17
  • DOI: 10.1063/1.2125729

Fast diffusion in a room temperature ionic liquid confined in mesoporous carbon
journal, March 2012


Adsorption and Diffusion Behavior of Ethane and Ethylene in Sol-Gel Derived Microporous Silica
journal, November 2005