What can molecular simulation do for global warming?

Tian, Ziqi; Dai, Sheng; Jiang, De‐en

doi:10.1002/wcms.1241

What can molecular simulation do for global warming?

Journal Article · Thu Jan 21 00:00:00 EST 2016 · Wiley Interdisciplinary Reviews: Computational Molecular Science

DOI:https://doi.org/10.1002/wcms.1241· OSTI ID:1401650

Tian, Ziqi ^[1]; Dai, Sheng ^[2]; Jiang, De‐en ^[1]

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

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

View Accepted Manuscript (Publisher)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1401650

Journal Information:: Wiley Interdisciplinary Reviews: Computational Molecular Science, Journal Name: Wiley Interdisciplinary Reviews: Computational Molecular Science Journal Issue: 2 Vol. 6; ISSN 1759-0876

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: United States

Language:: English

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Structure and dynamics of CO ₂ and N ₂ in a tetracyanoborate based ionic liquid Liu, Hongjun; Dai, Sheng; Jiang, De-en Phys. Chem. Chem. Phys., Vol. 16, Issue 5 https://doi.org/10.1039/C3CP54326A	journal	January 2014
High-throughput computational screening of metal–organic frameworks Colón, Yamil J.; Snurr, Randall Q. Chem. Soc. Rev., Vol. 43, Issue 16 https://doi.org/10.1039/C4CS00070F	journal	January 2014
Graphene-based membranes Liu, Gongping; Jin, Wanqin; Xu, Nanping Chemical Society Reviews, Vol. 44, Issue 15 https://doi.org/10.1039/C4CS00423J	journal	January 2015
Interactions of CO ₂ with various functional molecules Lee, Han Myoung; Youn, Il Seung; Saleh, Muhammad Physical Chemistry Chemical Physics, Vol. 17, Issue 16 https://doi.org/10.1039/C5CP00673B	journal	January 2015
Cation-assisted interactions between N-heterocycles and CO ₂ Tang, Huarong; Lu, Dongmei; Wu, Chao Physical Chemistry Chemical Physics, Vol. 17, Issue 24 https://doi.org/10.1039/C5CP01793A	journal	January 2015
An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen Li, Sicheng; Smith, Daniel G. A.; Patkowski, Konrad Physical Chemistry Chemical Physics, Vol. 17, Issue 25 https://doi.org/10.1039/C5CP02365C	journal	January 2015
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity Reilly, Anthony M.; Tkatchenko, Alexandre Chemical Science, Vol. 6, Issue 6 https://doi.org/10.1039/C5SC00410A	journal	January 2015
H ₂ purification by functionalized graphdiyne – role of nitrogen doping Jiao, Yan; Du, Aijun; Smith, Sean C. Journal of Materials Chemistry A, Vol. 3, Issue 13 https://doi.org/10.1039/C5TA01062D	journal	January 2015
Using molecular simulation to characterise metal–organic frameworks for adsorption applications Düren, Tina; Bae, Youn-Sang; Snurr, Randall Q. Chemical Society Reviews, Vol. 38, Issue 5, p. 1237-1247 https://doi.org/10.1039/b803498m	journal	January 2009
Exceptionally high CO2 storage in covalent-organic frameworks: Atomistic simulation study Babarao, Ravichandar; Jiang, Jianwen Energy & Environmental Science, Vol. 1, Issue 1 https://doi.org/10.1039/b805473h	journal	January 2008
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections Chai, Jeng-Da; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 10, Issue 44 https://doi.org/10.1039/b810189b	journal	January 2008
Two-dimensional polyphenylene: experimentally available porous graphene as a hydrogen purification membrane Li, Yafei; Zhou, Zhen; Shen, Panwen Chemical Communications, Vol. 46, Issue 21 https://doi.org/10.1039/b926313f	journal	January 2010
Improved interaction energy benchmarks for dimers of biological relevance Podeszwa, Rafał; Patkowski, Konrad; Szalewicz, Krzysztof Physical Chemistry Chemical Physics, Vol. 12, Issue 23 https://doi.org/10.1039/b926808a	journal	January 2010
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Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification Jiao, Yan; Du, Aijun; Hankel, Marlies Chemical Communications, Vol. 47, Issue 43 https://doi.org/10.1039/c1cc15129k	journal	January 2011
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