What can molecular simulation do for global warming?
Abstract
Carbon capture is necessary to reduce CO 2 emissions from burning fossil fuels, which has led to global warming. Molecular simulations offer chemical insights and design principles for new separation media and for understanding the separation process. In this review, we summarize recent applications of simulation methods from ab initio and density functional theory to classical molecular dynamics and Grand canonical Monte Carlo in understanding ionic liquids and porous carbonaceous materials for CO 2 separation, especially the postcombustion CO 2 / N 2 separation. We highlight design and simulation of the porous two‐dimensional ( 2D ) materials as the highly selective membranes for CO 2 separation. Simulated structure–property relationships for the materials are discussed in connection to the corresponding chemisorption, physisorption, or membrane process. In chemisorption, the focus is on reducing the heat of reaction with CO 2 ; in physisorption, the key is to increase the binding strength via CO 2 ‐philic groups; in membrane process, the key is to increase solubility for ionic‐liquid membranes and to control pore size for 2D materials. Challenges and opportunities for simulating emerging materials are also discussed. WIREs Comput Mol Sci 2016, 6:173–197. doi: 10.1002/wcms.1241 This article is categorized under: Structure and Mechanismmore »
- Authors:
-
- Department of Chemistry University of California Riverside CA USA
- Chemical Sciences Division Oak Ridge National Laboratory Oak Ridge TN USA, Department of Chemistry The University of Tennessee Knoxville, TN USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1401650
- Grant/Contract Number:
- DE‐AC02‐05CH11231
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Wiley Interdisciplinary Reviews: Computational Molecular Science
- Additional Journal Information:
- Journal Name: Wiley Interdisciplinary Reviews: Computational Molecular Science Journal Volume: 6 Journal Issue: 2; Journal ID: ISSN 1759-0876
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Tian, Ziqi, Dai, Sheng, and Jiang, De‐en. What can molecular simulation do for global warming?. United States: N. p., 2016.
Web. doi:10.1002/wcms.1241.
Tian, Ziqi, Dai, Sheng, & Jiang, De‐en. What can molecular simulation do for global warming?. United States. https://doi.org/10.1002/wcms.1241
Tian, Ziqi, Dai, Sheng, and Jiang, De‐en. Thu .
"What can molecular simulation do for global warming?". United States. https://doi.org/10.1002/wcms.1241.
@article{osti_1401650,
title = {What can molecular simulation do for global warming?},
author = {Tian, Ziqi and Dai, Sheng and Jiang, De‐en},
abstractNote = {Carbon capture is necessary to reduce CO 2 emissions from burning fossil fuels, which has led to global warming. Molecular simulations offer chemical insights and design principles for new separation media and for understanding the separation process. In this review, we summarize recent applications of simulation methods from ab initio and density functional theory to classical molecular dynamics and Grand canonical Monte Carlo in understanding ionic liquids and porous carbonaceous materials for CO 2 separation, especially the postcombustion CO 2 / N 2 separation. We highlight design and simulation of the porous two‐dimensional ( 2D ) materials as the highly selective membranes for CO 2 separation. Simulated structure–property relationships for the materials are discussed in connection to the corresponding chemisorption, physisorption, or membrane process. In chemisorption, the focus is on reducing the heat of reaction with CO 2 ; in physisorption, the key is to increase the binding strength via CO 2 ‐philic groups; in membrane process, the key is to increase solubility for ionic‐liquid membranes and to control pore size for 2D materials. Challenges and opportunities for simulating emerging materials are also discussed. WIREs Comput Mol Sci 2016, 6:173–197. doi: 10.1002/wcms.1241 This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Density Functional Theory Molecular and Statistical Mechanics > Molecular Interactions},
doi = {10.1002/wcms.1241},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
number = 2,
volume = 6,
place = {United States},
year = {Thu Jan 21 00:00:00 EST 2016},
month = {Thu Jan 21 00:00:00 EST 2016}
}
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Windowed Carbon Nanotubes for Efficient CO 2 Removal from Natural Gas
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An ab Initio CFF93 All-Atom Force Field for Polycarbonates
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A DFT study on the carbamates formation through the absorption of CO2 by AMP
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Ab Initio Screening of CO2-philic Groups
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Theoretical Investigation on the Different Reaction Mechanisms of Aqueous 2-Amino-2-methyl-1-propanol and Monoethanolamine with CO 2
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Conductive Graphitic Carbon Nitride as an Ideal Material for Electrocatalytically Switchable CO2 Capture
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Mechanisms of Molecular Permeation through Nanoporous Graphene Membranes
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Designing the Next Generation of Chemical Separation Membranes
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First-principles-guided design of ionic liquids for CO2 capture
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Charge-Controlled Switchable CO 2 Capture on Boron Nitride Nanomaterials
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Ultra-Microporous Triptycene-based Polyimide Membranes for High-Performance Gas Separation
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