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- W2295117852 abstract "Carbon capture is necessary to reduce CO2 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 CO2 separation, especially the postcombustion CO2/N2 separation. We highlight design and simulation of the porous two-dimensional (2D) materials as the highly selective membranes for CO2 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 CO2; in physisorption, the key is to increase the binding strength via CO2-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" @default.
- W2295117852 created "2016-06-24" @default.
- W2295117852 creator A5018814519 @default.
- W2295117852 creator A5031199152 @default.
- W2295117852 creator A5043875055 @default.
- W2295117852 date "2016-01-21" @default.
- W2295117852 modified "2023-10-18" @default.
- W2295117852 title "What can molecular simulation do for global warming?" @default.
- W2295117852 cites W1778125858 @default.
- W2295117852 cites W1889695788 @default.
- W2295117852 cites W1900982842 @default.
- W2295117852 cites W1914766655 @default.
- W2295117852 cites W1928037744 @default.
- W2295117852 cites W1965696184 @default.
- W2295117852 cites W1967752584 @default.
- W2295117852 cites W1967909491 @default.
- W2295117852 cites W1969099406 @default.
- W2295117852 cites W1970623278 @default.
- W2295117852 cites W1971996946 @default.
- W2295117852 cites W1972296430 @default.
- W2295117852 cites W1973570873 @default.
- W2295117852 cites W1974882050 @default.
- W2295117852 cites W1979183992 @default.
- W2295117852 cites W1982595063 @default.
- W2295117852 cites W1983460250 @default.
- W2295117852 cites W1983462489 @default.
- W2295117852 cites W1987892543 @default.
- W2295117852 cites W1989103093 @default.
- W2295117852 cites W1991296379 @default.
- W2295117852 cites W1995048824 @default.
- W2295117852 cites W1996196075 @default.
- W2295117852 cites W1997020840 @default.
- W2295117852 cites W1997383708 @default.
- W2295117852 cites W2000120303 @default.
- W2295117852 cites W2002405030 @default.
- W2295117852 cites W2003193361 @default.
- W2295117852 cites W2005944647 @default.
- W2295117852 cites W2006619363 @default.
- W2295117852 cites W2011654628 @default.
- W2295117852 cites W2012129602 @default.
- W2295117852 cites W2013687226 @default.
- W2295117852 cites W2014464559 @default.
- W2295117852 cites W2016989506 @default.
- W2295117852 cites W2017356628 @default.
- W2295117852 cites W2018899624 @default.
- W2295117852 cites W2020898075 @default.
- W2295117852 cites W2022353023 @default.
- W2295117852 cites W2024500602 @default.
- W2295117852 cites W2026873621 @default.
- W2295117852 cites W2027408247 @default.
- W2295117852 cites W2030812686 @default.
- W2295117852 cites W2031965415 @default.
- W2295117852 cites W2032100925 @default.
- W2295117852 cites W2033058098 @default.
- W2295117852 cites W2037395741 @default.
- W2295117852 cites W2039933342 @default.
- W2295117852 cites W2040057498 @default.
- W2295117852 cites W2041089081 @default.
- W2295117852 cites W2044422942 @default.
- W2295117852 cites W2045869806 @default.
- W2295117852 cites W2051311193 @default.
- W2295117852 cites W2051381895 @default.
- W2295117852 cites W2051671918 @default.
- W2295117852 cites W2054748396 @default.
- W2295117852 cites W2058122340 @default.
- W2295117852 cites W2059885388 @default.
- W2295117852 cites W2060066392 @default.
- W2295117852 cites W2062396111 @default.
- W2295117852 cites W2062546532 @default.
- W2295117852 cites W2068345837 @default.
- W2295117852 cites W2070203126 @default.
- W2295117852 cites W2070231748 @default.
- W2295117852 cites W2070701148 @default.
- W2295117852 cites W2072976471 @default.
- W2295117852 cites W2073625297 @default.
- W2295117852 cites W2073858663 @default.
- W2295117852 cites W2075093176 @default.
- W2295117852 cites W2075131065 @default.
- W2295117852 cites W2076662543 @default.
- W2295117852 cites W2076949647 @default.
- W2295117852 cites W2077960881 @default.
- W2295117852 cites W2081453625 @default.
- W2295117852 cites W2087095544 @default.
- W2295117852 cites W2090341839 @default.
- W2295117852 cites W2092157292 @default.
- W2295117852 cites W2092985403 @default.
- W2295117852 cites W2093381148 @default.
- W2295117852 cites W2093552732 @default.
- W2295117852 cites W2094950885 @default.
- W2295117852 cites W2095100262 @default.
- W2295117852 cites W2100716186 @default.
- W2295117852 cites W2104797053 @default.
- W2295117852 cites W2105947666 @default.
- W2295117852 cites W2108511747 @default.
- W2295117852 cites W2111188425 @default.
- W2295117852 cites W2112850441 @default.
- W2295117852 cites W2116004382 @default.
- W2295117852 cites W2118849046 @default.