Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/114571
Title: Molecular simulation and density function theory for the CO2 capture in porous materials
Authors: Liu, H.
Zhuo, S.
Zhu, Y.
Liu, Y.
Huang, Y.
Hu, J.
Jiang, J. 
Issue Date: 2010
Source: Liu, H.,Zhuo, S.,Zhu, Y.,Liu, Y.,Huang, Y.,Hu, J.,Jiang, J. (2010). Molecular simulation and density function theory for the CO2 capture in porous materials. ACS National Meeting Book of Abstracts : -. ScholarBank@NUS Repository.
Abstract: Carbon capture and storage (CCS) has been one of most pressing issues in environmental protection. CO2 capture from flue gas and natural gas by using porous adsorbents is considered to be a cost-effective and technically feasible method. In this work, molecular simulation including Monte Carlo (MC) and molecular dynamics (MD) methods and the three-dimensional density functional theory (DFT) were adopted to study the adsorption and diffusion of gas molecules in the different adsorbents.
Source Title: ACS National Meeting Book of Abstracts
URI: http://scholarbank.nus.edu.sg/handle/10635/114571
ISSN: 00657727
Appears in Collections:Staff Publications

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