Resolving the organization of CO 2 molecules confined in silica nanopores using in situ small-angle neutron scattering and molecular dynamics simulations
Abstract
This work quantifies the core–shell structure of nano-confined CO 2 molecules under pressure in silica pores using in operando small-angle neutron scattering (SANS) measurements and molecular dynamics simulations.
- Publication Date:
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1786235
- Grant/Contract Number:
- SC0019285
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Environmental Science: Nano
- Additional Journal Information:
- Journal Name: Environmental Science: Nano Journal Volume: 8 Journal Issue: 7; Journal ID: ISSN 2051-8153
- Publisher:
- Royal Society of Chemistry (RSC)
- Country of Publication:
- United Kingdom
- Language:
- English
Citation Formats
Mohammed, Sohaib, Liu, Meishen, and Gadikota, Greeshma. Resolving the organization of CO 2 molecules confined in silica nanopores using in situ small-angle neutron scattering and molecular dynamics simulations. United Kingdom: N. p., 2021.
Web. doi:10.1039/D0EN01282C.
Mohammed, Sohaib, Liu, Meishen, & Gadikota, Greeshma. Resolving the organization of CO 2 molecules confined in silica nanopores using in situ small-angle neutron scattering and molecular dynamics simulations. United Kingdom. https://doi.org/10.1039/D0EN01282C
Mohammed, Sohaib, Liu, Meishen, and Gadikota, Greeshma. Thu .
"Resolving the organization of CO 2 molecules confined in silica nanopores using in situ small-angle neutron scattering and molecular dynamics simulations". United Kingdom. https://doi.org/10.1039/D0EN01282C.
@article{osti_1786235,
title = {Resolving the organization of CO 2 molecules confined in silica nanopores using in situ small-angle neutron scattering and molecular dynamics simulations},
author = {Mohammed, Sohaib and Liu, Meishen and Gadikota, Greeshma},
abstractNote = {This work quantifies the core–shell structure of nano-confined CO 2 molecules under pressure in silica pores using in operando small-angle neutron scattering (SANS) measurements and molecular dynamics simulations.},
doi = {10.1039/D0EN01282C},
journal = {Environmental Science: Nano},
number = 7,
volume = 8,
place = {United Kingdom},
year = {2021},
month = {7}
}
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Works referenced in this record:
Molecular Dynamics Simulation of n -Alkanes and CO 2 Confined by Calcite Nanopores
journal, January 2018
- Santos, Mirella S.; Franco, Luís F. M.; Castier, Marcelo
- Energy & Fuels, Vol. 32, Issue 2
MOF-Derived Hierarchically Porous Carbon with Exceptional Porosity and Hydrogen Storage Capacity
journal, December 2011
- Yang, Seung Jae; Kim, Taehoon; Im, Ji Hyuk
- Chemistry of Materials, Vol. 24, Issue 3
Tests of excess entropy scaling laws for diffusion of methane in silica nanopores
journal, May 2012
- He, Peng; Liu, Hui; Zhu, Jiqin
- Chemical Physics Letters, Vol. 535
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Pore Size Effect on Methane Adsorption in Mesoporous Silica Materials Studied by Small-Angle Neutron Scattering
journal, August 2016
- Chiang, Wei-Shan; Fratini, Emiliano; Baglioni, Piero
- Langmuir, Vol. 32, Issue 35
Adsorption of supercritical CO2 in aerogels as studied by small-angle neutron scattering and neutron transmission techniques
journal, May 2006
- Melnichenko, Y. B.; Wignall, G. D.; Cole, D. R.
- The Journal of Chemical Physics, Vol. 124, Issue 20
Methane storage in advanced porous materials
journal, January 2012
- Makal, Trevor A.; Li, Jian-Rong; Lu, Weigang
- Chemical Society Reviews, Vol. 41, Issue 23
Highly selective CO2 capture by S-doped microporous carbon materials
journal, January 2014
- Seema, Humaira; Kemp, K. Christian; Le, Nhien H.
- Carbon, Vol. 66
Methane storage in metal–organic frameworks
journal, January 2014
- He, Yabing; Zhou, Wei; Qian, Guodong
- Chem. Soc. Rev., Vol. 43, Issue 16
Small-angle x-ray diffraction of Kr in mesoporous silica: Effects of microporosity and surface roughness
journal, August 2005
- Hofmann, T.; Wallacher, D.; Huber, P.
- Physical Review B, Vol. 72, Issue 6
Elucidating the differences in the carbon mineralization behaviors of calcium and magnesium bearing alumino-silicates and magnesium silicates for CO2 storage
journal, October 2020
- Gadikota, Greeshma; Matter, Juerg; Kelemen, Peter
- Fuel, Vol. 277
Monitoring Phase Behavior of Sub- and Supercritical CO 2 Confined in Porous Fractal Silica with 85% Porosity
journal, December 2009
- Melnichenko, Yuri B.; Mayama, H.; Cheng, G.
- Langmuir, Vol. 26, Issue 9
Preparation and characterization of novel CO2 “molecular basket” adsorbents based on polymer-modified mesoporous molecular sieve MCM-41
journal, August 2003
- Xu, Xiaochun; Song, Chunshan; Andrésen, John M.
- Microporous and Mesoporous Materials, Vol. 62, Issue 1-2
Sorption Phase of Supercritical CO 2 in Silica Aerogel: Experiments and Mesoscale Computer Simulations
journal, July 2014
- Rother, Gernot; Vlcek, Lukas; Gruszkiewicz, Miroslaw S.
- The Journal of Physical Chemistry C, Vol. 118, Issue 28
Highly Selective CO 2 Capture in Flexible 3D Coordination Polymer Networks
journal, September 2009
- Choi, Hye-Sun; Suh, Myunghyun Paik
- Angewandte Chemie International Edition, Vol. 48, Issue 37
Multiphase Monte Carlo and Molecular Dynamics Simulations of Water and CO 2 Intercalation in Montmorillonite and Beidellite
journal, June 2015
- Makaremi, Meysam; Jordan, Kenneth D.; Guthrie, George D.
- The Journal of Physical Chemistry C, Vol. 119, Issue 27
Insights of CO2 adsorption performance of amine impregnated mesoporous silica (SBA-15) at wide range pressure and temperature conditions
journal, December 2015
- Ullah, Ruh; Atilhan, Mert; Aparicio, Santiago
- International Journal of Greenhouse Gas Control, Vol. 43
A Broyden—Fletcher—Goldfarb—Shanno optimization procedure for molecular geometries
journal, December 1985
- Head, John D.; Zerner, Michael C.
- Chemical Physics Letters, Vol. 122, Issue 3
Partial CO 2 Reduction in Amorphous Cylindrical Silica Nanopores Studied with Reactive Molecular Dynamics Simulations
journal, September 2019
- Le, Tran Thi Bao; Striolo, Alberto; Cole, David R.
- The Journal of Physical Chemistry C, Vol. 123, Issue 43
Bonding, Reactivity, and Dynamics in Confined Systems
journal, March 2019
- Chakraborty, Debdutta; Chattaraj, Pratim Kumar
- The Journal of Physical Chemistry A, Vol. 123, Issue 21
Transport Mechanism of Guest Methane in Water-Filled Nanopores
journal, May 2017
- Bui, Tai; Phan, Anh; Cole, David R.
- The Journal of Physical Chemistry C, Vol. 121, Issue 29
Effects of Molecular Confinement inside Single Walled Carbon Nanotubes on Chemical Reactivity − Atomic H + 1-Heptene
journal, July 2007
- Kondratyuk, Peter; Yates, John T.
- Journal of the American Chemical Society, Vol. 129, Issue 28
Activated Carbon Spheres for CO 2 Adsorption
journal, February 2013
- Wickramaratne, Nilantha P.; Jaroniec, Mietek
- ACS Applied Materials & Interfaces, Vol. 5, Issue 5
Chemical and morphological changes during olivine carbonation for CO2 storage in the presence of NaCl and NaHCO3
journal, January 2014
- Gadikota, Greeshma; Matter, Juerg; Kelemen, Peter
- Physical Chemistry Chemical Physics, Vol. 16, Issue 10
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
journal, September 2015
- Abraham, Mark James; Murtola, Teemu; Schulz, Roland
- SoftwareX, Vol. 1-2
The Effect of Hydration on the Structure and Transport Properties of Confined Carbon Dioxide and Methane in Calcite Nanopores
journal, August 2018
- Mohammed, Sohaib; Gadikota, Greeshma
- Frontiers in Energy Research, Vol. 6
Trace Carbon Dioxide Capture by Metal–Organic Frameworks
journal, November 2018
- Liu, Jia; Wei, Yajuan; Zhao, Yanli
- ACS Sustainable Chemistry & Engineering, Vol. 7, Issue 1
Adsorption of CO 2 on Zeolites at Moderate Temperatures
journal, May 2005
- Siriwardane, Ranjani V.; Shen, Ming-Shing; Fisher, Edward P.
- Energy & Fuels, Vol. 19, Issue 3
Electrochemical Reactivity under Confinement Enabled by Molecularly Pillared 2D and Layered Materials
journal, March 2020
- Fleischmann, Simon; Spencer, Michael A.; Augustyn, Veronica
- Chemistry of Materials, Vol. 32, Issue 8
Amine–silica composites for CO2 capture: A short review
journal, September 2017
- Chen, Chao; Zhang, Siqian; Row, Kyung Ho
- Journal of Energy Chemistry, Vol. 26, Issue 5
CO2 adsorption in single-walled carbon nanotubes
journal, July 2003
- Cinke, Martin; Li, Jing; Bauschlicher, Charles W.
- Chemical Physics Letters, Vol. 376, Issue 5-6
Adsorption of CO 2 , CH 4 , N 2 O, and N 2 on MOF-5, MOF-177, and Zeolite 5A
journal, March 2010
- Saha, Dipendu; Bao, Zongbi; Jia, Feng
- Environmental Science & Technology, Vol. 44, Issue 5
Exploring the Role of Inorganic and Organic Interfaces on CO 2 and CH 4 Partitioning: Case Study of Silica, Illite, Calcite, and Kerogen Nanopores on Gas Adsorption and Nanoscale Transport Behaviors
journal, February 2020
- Mohammed, Sohaib; Gadikota, Greeshma
- Energy & Fuels, Vol. 34, Issue 3
Multiphase carbon mineralization for the reactive separation of CO2 and directed synthesis of H2
journal, January 2020
- Gadikota, Greeshma
- Nature Reviews Chemistry, Vol. 4, Issue 2
High-capacity methane storage in flexible alkane-linked porous aromatic network polymers
journal, July 2019
- Rozyyev, Vepa; Thirion, Damien; Ullah, Ruh
- Nature Energy, Vol. 4, Issue 7
Development of monolithic adsorbent via polymeric sol–gel process for low-concentration CO2 capture
journal, June 2015
- Kong, Yong; Shen, Xiaodong; Cui, Sheng
- Applied Energy, Vol. 147
Linking CO 2 Sorption Performance to Polymer Morphology in Aminopolymer/Silica Composites through Neutron Scattering
journal, September 2015
- Holewinski, Adam; Sakwa-Novak, Miles A.; Jones, Christopher W.
- Journal of the American Chemical Society, Vol. 137, Issue 36
Unconventional, Highly Selective CO 2 Adsorption in Zeolite SSZ-13
journal, January 2012
- Hudson, Matthew R.; Queen, Wendy L.; Mason, Jarad A.
- Journal of the American Chemical Society, Vol. 134, Issue 4
Probing the Core–Shell Organization of Nanoconfined Methane in Cylindrical Silica Pores Using In Situ Small-Angle Neutron Scattering and Molecular Dynamics Simulations
journal, September 2020
- Mohammed, Sohaib; Liu, Meishen; Liu, Yun
- Energy & Fuels, Vol. 34, Issue 12
Ordered mesoporous molecular sieves synthesized by a liquid-crystal template mechanism
journal, October 1992
- Kresge, C. T.; Leonowicz, M. E.; Roth, W. J.
- Nature, Vol. 359, Issue 6397, p. 710-712
Separation of CO 2 from Flue Gas: A Review
journal, January 2005
- Aaron, Douglas; Tsouris, Costas
- Separation Science and Technology, Vol. 40, Issue 1-3
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
Amine-Impregnated Mesoporous Silica Nanotube as an Emerging Nanocomposite for CO 2 Capture
journal, June 2016
- Niu, Mengya; Yang, Huaming; Zhang, Xiangchao
- ACS Applied Materials & Interfaces, Vol. 8, Issue 27
A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984
- Nosé, Shūichi
- Molecular Physics, Vol. 52, Issue 2
Aqueous Hydrogen Sulfide in Slit-Shaped Silica Nanopores: Confinement Effects on Solubility, Structural, and Dynamical Properties
journal, May 2018
- Badmos, Sakiru B.; Striolo, Alberto; Cole, David R.
- The Journal of Physical Chemistry C, Vol. 122, Issue 26
Single-step, low temperature and integrated CO2 capture and conversion using sodium glycinate to produce calcium carbonate
journal, September 2020
- Liu, Meishen; Gadikota, Greeshma
- Fuel, Vol. 275
The adsorption of hydrogen sulfide in calcite pores: A molecular simulation study
journal, February 2020
- Cai, Shouyin; Li, Qibin; Liu, Chao
- Journal of Molecular Liquids, Vol. 299
Adsorption of CO 2 on Molecular Sieves and Activated Carbon
journal, March 2001
- Siriwardane, Ranjani V.; Shen, Ming-Shing; Fisher, Edward P.
- Energy & Fuels, Vol. 15, Issue 2
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
journal, June 1993
- Darden, Tom; York, Darrin; Pedersen, Lee
- The Journal of Chemical Physics, Vol. 98, Issue 12
Integrated CO 2 Capture, Conversion, and Storage To Produce Calcium Carbonate Using an Amine Looping Strategy
journal, September 2018
- Liu, Meishen; Gadikota, Greeshma
- Energy & Fuels, Vol. 33, Issue 3
FTIR Study of CO2 Adsorption on Amine-Grafted SBA-15: Elucidation of Adsorbed Species
journal, May 2011
- Danon, Alon; Stair, Peter C.; Weitz, Eric
- The Journal of Physical Chemistry C, Vol. 115, Issue 23, p. 11540-11549
Tuning the Adsorption Properties of Zeolites as Adsorbents for CO 2 Separation: Best Compromise between the Working Capacity and Selectivity
journal, May 2014
- García, Edder J.; Pérez-Pellitero, Javier; Pirngruber, Gerhard D.
- Industrial & Engineering Chemistry Research, Vol. 53, Issue 23
A discrete-pore-size-distribution-based gas–solid model and its application to the CaO + CO 2
journal, January 2008
- Sun, Ping; Grace, John R.; Lim, C. Jim
- Chemical Engineering Science, Vol. 63, Issue 1
Gas Storage in Nanoporous Materials
journal, June 2008
- Morris, Russell E.; Wheatley, Paul S.
- Angewandte Chemie International Edition, Vol. 47, Issue 27
Gas adsorption in mcm-41 porous silicas dynamic measurements using sans
journal, November 2003
- Kallus, S.; Hahn, A.; Ramsay, J. D. F.
- The European Physical Journal E, Vol. 12, Issue S1
Adsorption of CO2/CH4 and CO2/N2 mixtures in SBA-15 and CMK-5 in the presence of water: A computer simulation study
journal, June 2015
- Sizova, Anastasia A.; Sizov, Vladimir V.; Brodskaya, Elena N.
- Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 474
Novel aqueous amine looping approach for the direct capture, conversion and storage of CO 2 to produce magnesium carbonate
journal, January 2020
- Liu, Meishen; Asgar, Hassnain; Seifert, Soenke
- Sustainable Energy & Fuels, Vol. 4, Issue 3
Reduction and analysis of SANS and USANS data using IGOR Pro
journal, November 2006
- Kline, Steven R.
- Journal of Applied Crystallography, Vol. 39, Issue 6, p. 895-900
Small-angle scattering in materials science - a short review of applications in alloys, ceramics and composite materials
journal, April 2003
- Fratzl, Peter
- Journal of Applied Crystallography, Vol. 36, Issue 3
Adsorption of CO2 from dry gases on MCM-41 silica at ambient temperature and high pressure. 2: Adsorption of CO2/N2, CO2/CH4 and CO2/H2 binary mixtures
journal, September 2009
- Belmabkhout, Youssef; Sayari, Abdelhamid
- Chemical Engineering Science, Vol. 64, Issue 17
Functionalized MOFs for Enhanced CO 2 Capture
journal, July 2010
- Torrisi, Antonio; Bell, Robert G.; Mellot-Draznieks, Caroline
- Crystal Growth & Design, Vol. 10, Issue 7
Aqueous Methane in Slit-Shaped Silica Nanopores: High Solubility and Traces of Hydrates
journal, February 2014
- Phan, Anh; Cole, David R.; Striolo, Alberto
- The Journal of Physical Chemistry C, Vol. 118, Issue 9
Selective H 2 S/CO 2 Separation by Metal–Organic Frameworks Based on Chemical-Physical Adsorption
journal, June 2017
- Liu, Jia; Wei, Yajuan; Li, Peizhou
- The Journal of Physical Chemistry C, Vol. 121, Issue 24
Factors Governing the Enhancement of Hydrocarbon Recovery via H 2 S and/or CO 2 Injection: Insights from a Molecular Dynamics Study in Dry Nanopores
journal, September 2019
- Badmos, Sakiru B.; Bui, Tai; Striolo, Alberto
- The Journal of Physical Chemistry C, Vol. 123, Issue 39
Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985
- Hoover, William G.
- Physical Review A, Vol. 31, Issue 3
CO2 capture using mesoporous alumina prepared by a sol–gel process
journal, January 2011
- Chen, Chao; Ahn, Wha-Seung
- Chemical Engineering Journal, Vol. 166, Issue 2
Influence of surface passivation and water content on mineral reactions in unsaturated porous media: Implications for brucite carbonation and CO2 sequestration
journal, January 2015
- Harrison, Anna L.; Dipple, Gregory M.; Power, Ian M.
- Geochimica et Cosmochimica Acta, Vol. 148
Effect of porosity on carbonation and hydration resistance of CaO materials
journal, January 2007
- Chen, Min; Wang, Nan; Yu, Jingkun
- Journal of the European Ceramic Society, Vol. 27, Issue 4
Characterization of multi-phase aerogels by contrast-matching SANS
journal, April 1998
- Merzbacher, Celia I.; Barker, John G.; Swider, Karen E.
- Journal of Non-Crystalline Solids, Vol. 225
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
journal, July 2001
- Potoff, Jeffrey J.; Siepmann, J. Ilja
- AIChE Journal, Vol. 47, Issue 7, p. 1676-1682
Adsorption of H 2 S from Hydrocarbon Gas Using Doped Bentonite: A Molecular Simulation Study
journal, July 2020
- Lasich, Matthew
- ACS Omega, Vol. 5, Issue 31
Phase Behavior of Carbon Dioxide Confined in Silica Aerogel in the Vicinity of the Bulk Critical Point
journal, October 2011
- Ciccariello, Salvino; Melnichenko, Yuri B.; He, Lilin
- The Journal of Physical Chemistry C, Vol. 115, Issue 45
CO 2 Capture and Separations Using MOFs: Computational and Experimental Studies
journal, April 2017
- Yu, Jiamei; Xie, Lin-Hua; Li, Jian-Rong
- Chemical Reviews, Vol. 117, Issue 14
Simulation to Enhance Shale Gas Recovery Using Carbon Dioxide in Silica Nanopores with Different Sizes
journal, July 2017
- Sun, Haoyang; Zhao, Hui; Qi, Na
- Energy Technology, Vol. 5, Issue 11
Membrane technologies for CO2 separation
journal, September 2010
- Brunetti, A.; Scura, F.; Barbieri, G.
- Journal of Membrane Science, Vol. 359, Issue 1-2
Hydrogen adsorption and storage on porous materials☆
journal, February 2007
- Thomas, K. Mark
- Catalysis Today, Vol. 120, Issue 3-4
CO 2 –C 4 H 10 Mixtures Simulated in Silica Slit Pores: Relation between Structure and Dynamics
journal, June 2015
- Le, Thu; Striolo, Alberto; Cole, David R.
- The Journal of Physical Chemistry C, Vol. 119, Issue 27
Argon Adsorption on MCM-41 Mesoporous Crystal Studied by In Situ Synchrotron Powder X-ray Diffraction
journal, June 2008
- Muroyama, Norihiro; Yoshimura, Arisa; Kubota, Yoshiki
- The Journal of Physical Chemistry C, Vol. 112, Issue 29
VMD: Visual molecular dynamics
journal, February 1996
- Humphrey, William; Dalke, Andrew; Schulten, Klaus
- Journal of Molecular Graphics, Vol. 14, Issue 1
A new mesoporous amine-TiO2 based pre-combustion CO2 capture technology
journal, June 2015
- Jiang, Guodong; Huang, Qinglin; Kenarsari, Saeed Danaei
- Applied Energy, Vol. 147
Boron Nitride Porous Microbelts for Hydrogen Storage
journal, January 2013
- Weng, Qunhong; Wang, Xuebin; Zhi, Chunyi
- ACS Nano, Vol. 7, Issue 2, p. 1558-1565
CO2-Induced displacement and diffusive transport of shale geofluids in silica nanopores of varying sizes
journal, July 2019
- Mohammed, Sohaib; Gadikota, Greeshma
- Journal of CO2 Utilization, Vol. 32
Methane Adsorption in Model Mesoporous Material, SBA-15, Studied by Small-Angle Neutron Scattering
journal, February 2016
- Chiang, Wei-Shan; Fratini, Emiliano; Baglioni, Piero
- The Journal of Physical Chemistry C, Vol. 120, Issue 8