Molecular Simulation Techniques as Applied to Silica and Carbon-Based Adsorbents for Carbon Capture

被引:2
作者
Wadi, Basil [1 ,2 ]
Golmakani, Ayub [2 ]
Borhani, Tohid N. [3 ]
Manovic, Vasilije [2 ]
Nabavi, Seyed Ali [2 ]
机构
[1] Univ Ottawa, Chem Engn Dept, Ottawa, ON K1N 6N5, Canada
[2] Cranfield Univ, Ctr Climate & Environm Protect, Bedford MK43 0AL, England
[3] Univ Wolverhampton, Fac Sci & Engn, Wolverhampton WV1 1LY, England
关键词
low-carbon technologies; carbon capture; molecular simulation; FUNCTIONALIZED MESOPOROUS SILICAS; BINARY-MIXTURE ADSORPTION; METAL-ORGANIC FRAMEWORK; MONTE-CARLO-SIMULATION; CO2; ADSORPTION; PORE-SIZE; FORCE-FIELD; ACTIVATED CARBON; COMPUTER-SIMULATION; ATOMISTIC MODELS;
D O I
10.3390/en16135013
中图分类号
TE [石油、天然气工业]; TK [能源与动力工程];
学科分类号
0807 ; 0820 ;
摘要
There has been ongoing interest in research to mitigate climate change through carbon capture (CC) by adsorption. This guideline is meant to introduce computational chemistry techniques in CC by applying them to mesoporous structures and disordered morphologies. The molecular simulation techniques presented here use examples of literature studies on silica and carbon-based adsorbents. An initial summary of molecular simulation techniques and concepts is first presented. This is followed by a section on molecular simulation applications in mesoporous amorphous silica, both functionalized and not. Novel strategies to validate and output useful results are discussed, specifically when modelling chemisorption. The use of computational chemistry to build upon experimental results is reviewed, and a similar summation is presented for carbon-based adsorbents. The final section provides a short review of computational chemistry methods in novel applications and highlights potential complications. Computational chemistry techniques provide a streamlined method of gathering data across a range of conditions. Alongside experimental studies, these techniques can provide valuable information on underlying molecular mechanisms. This paper aims to be a starting point for navigating these numerical methods by providing an initial understanding of how these techniques can be applied to carbon capture while clarifying the current and inherent limitations present.
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页数:32
相关论文
共 147 条
[1]   Applications of molecular simulations for separation and adsorption in zeolites [J].
Abdelrasoul, Amira ;
Zhang, Hongyu ;
Cheng, Chil-Hung ;
Doan, Huu .
MICROPOROUS AND MESOPOROUS MATERIALS, 2017, 242 :294-348
[2]  
[Anonymous], 2019, WORLD EN BAL OV
[3]   Storage and separation of CO2 and CH4 in silicalite, C168 schwarzite, and IRMOF-1:: A comparative study from monte carlo simulation [J].
Babarao, Ravichandar ;
Hu, Zhongqiao ;
Jiang, Jianwen ;
Chempath, Shaji ;
Sandler, Stanley I. .
LANGMUIR, 2007, 23 (02) :659-666
[4]   Recent developments in the general atomic and molecular electronic structure system [J].
Barca, Giuseppe M. J. ;
Bertoni, Colleen ;
Carrington, Laura ;
Datta, Dipayan ;
De Silva, Nuwan ;
Deustua, J. Emiliano ;
Fedorov, Dmitri G. ;
Gour, Jeffrey R. ;
Gunina, Anastasia O. ;
Guidez, Emilie ;
Harville, Taylor ;
Irle, Stephan ;
Ivanic, Joe ;
Kowalski, Karol ;
Leang, Sarom S. ;
Li, Hui ;
Li, Wei ;
Lutz, Jesse J. ;
Magoulas, Ilias ;
Mato, Joani ;
Mironov, Vladimir ;
Nakata, Hiroya ;
Pham, Buu Q. ;
Piecuch, Piotr ;
Poole, David ;
Pruitt, Spencer R. ;
Rendell, Alistair P. ;
Roskop, Luke B. ;
Ruedenberg, Klaus ;
Sattasathuchana, Tosaporn ;
Schmidt, Michael W. ;
Shen, Jun ;
Slipchenko, Lyudmila ;
Sosonkina, Masha ;
Sundriyal, Vaibhav ;
Tiwari, Ananta ;
Vallejo, Jorge L. Galvez ;
Westheimer, Bryce ;
Wloch, Marta ;
Xu, Peng ;
Zahariev, Federico ;
Gordon, Mark S. .
JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (15)
[5]   A NEW FAMILY OF MESOPOROUS MOLECULAR-SIEVES PREPARED WITH LIQUID-CRYSTAL TEMPLATES [J].
BECK, JS ;
VARTULI, JC ;
ROTH, WJ ;
LEONOWICZ, ME ;
KRESGE, CT ;
SCHMITT, KD ;
CHU, CTW ;
OLSON, DH ;
SHEPPARD, EW ;
MCCULLEN, SB ;
HIGGINS, JB ;
SCHLENKER, JL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (27) :10834-10843
[6]   Isothermal versus Non-isothermal Adsorption-Desorption Cycling of Triamine-Grafted Pore-Expanded MCM-41 Mesoporous Silica for CO2 Capture from Flue Gas [J].
Belmabkhout, Youssef ;
Sayari, Abdelhamid .
ENERGY & FUELS, 2010, 24 (09) :5273-5280
[7]   Adsorption of CO2 from dry gases on MCM-41 silica at ambient temperature and high pressure. 1: Pure CO2 adsorption [J].
Belmabkhout, Youssef ;
Serna-Guerrero, Rodrigo ;
Sayari, Abdelhamid .
CHEMICAL ENGINEERING SCIENCE, 2009, 64 (17) :3721-3728
[8]   Carbon capture by physical adsorption: Materials, experimental investigations and numerical modeling and simulations - A review [J].
Ben-Mansour, R. ;
Habib, M. A. ;
Bamidele, O. E. ;
Basha, M. ;
Qasem, N. A. A. ;
Peedikakkal, A. ;
Laoui, T. ;
Ali, M. .
APPLIED ENERGY, 2016, 161 :225-255
[9]   MOLECULAR STATISTICAL CALCULATION OF THERMODYNAMIC ADSORPTION CHARACTERISTICS OF ZEOLITES USING ATOM-ATOM APPROXIMATION .1. ADSORPTION OF METHANE BY ZEOLITE NAX [J].
BEZUS, AG ;
KISELEV, AV ;
LOPATKIN, AA ;
DU, PQ .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1978, 74 :367-379
[10]   Modeling Micelle-Templated Mesoporous Material SBA-15: Atomistic Model and Gas Adsorption Studies [J].
Bhattacharya, Supriyo ;
Coasne, Benoit ;
Hung, Francisco R. ;
Gubbins, Keith E. .
LANGMUIR, 2009, 25 (10) :5802-5813