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Title: What can molecular simulation do for global warming?: Molecular simulation for carbon capture

Authors:
 [1];  [2];  [1]
  1. Department of Chemistry, University of California, Riverside CA USA
  2. 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:  
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?: Molecular simulation for carbon capture. 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?: Molecular simulation for carbon capture. United States. doi:10.1002/wcms.1241.
Tian, Ziqi, Dai, Sheng, and Jiang, De-en. Thu . "What can molecular simulation do for global warming?: Molecular simulation for carbon capture". United States. doi:10.1002/wcms.1241.
@article{osti_1401650,
title = {What can molecular simulation do for global warming?: Molecular simulation for carbon capture},
author = {Tian, Ziqi and Dai, Sheng and Jiang, De-en},
abstractNote = {},
doi = {10.1002/wcms.1241},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
number = 2,
volume = 6,
place = {United States},
year = {2016},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1002/wcms.1241

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Cited by: 17 works
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  • Liu, Hongjun; Cooper, Valentino R.; Dai, Sheng
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 22
  • DOI: 10.1021/jz301576s

Polymer nanosieve membranes for CO2-capture applications
journal, April 2011

  • Du, Naiying; Park, Ho Bum; Robertson, Gilles P.
  • Nature Materials, Vol. 10, Issue 5, p. 372-375
  • DOI: 10.1038/nmat2989

Cation-assisted interactions between N-heterocycles and CO 2
journal, January 2015

  • Tang, Huarong; Lu, Dongmei; Wu, Chao
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 24
  • DOI: 10.1039/C5CP01793A

An ab Initio CFF93 All-Atom Force Field for Polycarbonates
journal, April 1994

  • Sun, Huai; Mumby, Stephen J.; Maple, Jon R.
  • Journal of the American Chemical Society, Vol. 116, Issue 7
  • DOI: 10.1021/ja00086a030

A DFT study on the carbamates formation through the absorption of CO2 by AMP
journal, September 2009

  • Ismael, Mohamed; Sahnoun, Riadh; Suzuki, Ai
  • International Journal of Greenhouse Gas Control, Vol. 3, Issue 5
  • DOI: 10.1016/j.ijggc.2009.04.002

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
journal, September 2012

  • Klimeš, Jiří; Michaelides, Angelos
  • The Journal of Chemical Physics, Vol. 137, Issue 12
  • DOI: 10.1063/1.4754130

Ab Initio Screening of CO2-philic Groups
journal, April 2015

  • Tian, Ziqi; Saito, Tomonori; Jiang, De-en
  • The Journal of Physical Chemistry A, Vol. 119, Issue 16, p. 3848-3852
  • DOI: 10.1021/acs.jpca.5b01892

Exceptionally high CO2 storage in covalent-organic frameworks: Atomistic simulation study
journal, January 2008

  • Babarao, Ravichandar; Jiang, Jianwen
  • Energy & Environmental Science, Vol. 1, Issue 1
  • DOI: 10.1039/b805473h

Quantum chemical studies on adsorption of CO2 on nitrogen-containing molecular segment models of coal
journal, October 2013


Graphene-based materials: Synthesis and gas sorption, storage and separation
journal, April 2015


Covalent organic frameworks for extremely high reversible CO 2 uptake capacity: a theoretical approach
journal, January 2011

  • Choi, Yoon Jeong; Choi, Jung Hoon; Choi, Kyung Min
  • J. Mater. Chem., Vol. 21, Issue 4
  • DOI: 10.1039/C0JM02891F

Unprecedented high-temperature CO2 selectivity in N2-phobic nanoporous covalent organic polymers
journal, January 2013

  • Patel, Hasmukh A.; Hyun Je, Sang; Park, Joonho
  • Nature Communications, Vol. 4, Article No. 1357
  • DOI: 10.1038/ncomms2359

Nucleophilicity and Accessibility Calculations of Alkanolamines: Applications to Carbon Dioxide Absorption Reactions
journal, December 2010

  • Jhon, Young H.; Shim, Jae-Goo; Kim, Jun-Han
  • The Journal of Physical Chemistry A, Vol. 114, Issue 49
  • DOI: 10.1021/jp105914c

Ab Initio Study of the Reaction of Carbamate Formation from CO 2 and Alkanolamines
journal, June 2004

  • da Silva, Eirik F.; Svendsen, Hallvard F.
  • Industrial & Engineering Chemistry Research, Vol. 43, Issue 13
  • DOI: 10.1021/ie030619k

Theoretical Investigation on the Different Reaction Mechanisms of Aqueous 2-Amino-2-methyl-1-propanol and Monoethanolamine with CO 2
journal, February 2014

  • Xie, Hong-Bin; He, Ning; Song, Zhiquan
  • Industrial & Engineering Chemistry Research, Vol. 53, Issue 8
  • DOI: 10.1021/ie403280h

Conductive Graphitic Carbon Nitride as an Ideal Material for Electrocatalytically Switchable CO2 Capture
journal, December 2015

  • Tan, Xin; Kou, Liangzhi; Tahini, Hassan A.
  • Scientific Reports, Vol. 5, Issue 1
  • DOI: 10.1038/srep17636

An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen
journal, January 2015

  • Li, Sicheng; Smith, Daniel G. A.; Patkowski, Konrad
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 25
  • DOI: 10.1039/C5CP02365C

Mechanisms of Molecular Permeation through Nanoporous Graphene Membranes
journal, January 2014

  • Sun, Chengzhen; Boutilier, Michael S. H.; Au, Harold
  • Langmuir, Vol. 30, Issue 2
  • DOI: 10.1021/la403969g

Designing the Next Generation of Chemical Separation Membranes
journal, May 2011


First-principles-guided design of ionic liquids for CO2 capture
journal, January 2012

  • Wu, Chao; Senftle, Thomas P.; Schneider, William F.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 38
  • DOI: 10.1039/c2cp41769c

Charge-Controlled Switchable CO 2 Capture on Boron Nitride Nanomaterials
journal, May 2013

  • Sun, Qiao; Li, Zhen; Searles, Debra J.
  • Journal of the American Chemical Society, Vol. 135, Issue 22
  • DOI: 10.1021/ja400243r

Ultra-Microporous Triptycene-based Polyimide Membranes for High-Performance Gas Separation
journal, March 2014

  • Ghanem, Bader S.; Swaidan, Raja; Litwiller, Eric
  • Advanced Materials, Vol. 26, Issue 22
  • DOI: 10.1002/adma.201306229