Computational studies of adsorption in metal organic frameworks and interaction of nanoparticles in condensed phases

Annapureddy, Harsha V. R., Motkuri, Radha K., Nguyen, Phuong T. M., Truong, Tai B., Thallapally, Praveen K., McGrail, B. Peter and Dang, Liem X. (2014) Computational studies of adsorption in metal organic frameworks and interaction of nanoparticles in condensed phases. Molecular Simulation, 40 7-9: 571-584. doi:10.1080/08927022.2013.829224


Author Annapureddy, Harsha V. R.
Motkuri, Radha K.
Nguyen, Phuong T. M.
Truong, Tai B.
Thallapally, Praveen K.
McGrail, B. Peter
Dang, Liem X.
Title Computational studies of adsorption in metal organic frameworks and interaction of nanoparticles in condensed phases
Journal name Molecular Simulation   Check publisher's open access policy
ISSN 0892-7022
1029-0435
Publication date 2014-05-28
Year available 2014
Sub-type Article (original research)
DOI 10.1080/08927022.2013.829224
Open Access Status Not yet assessed
Volume 40
Issue 7-9
Start page 571
End page 584
Total pages 14
Place of publication Abingdon, Oxfordshire, United Kingdom
Publisher Taylor & Francis
Language eng
Abstract In this review, we describe recent efforts to systematically study nano-structured metal organic frameworks (MOFs), also known as metal organic heat carriers, with particular emphasis on their application in heating and cooling processes. We used both molecular dynamics and grand canonical Monte Carlo simulation techniques to gain a molecular-level understanding of the adsorption mechanism of gases in these porous materials. We investigated the uptake of various gases such as refrigerants R12 and R143a. We also evaluated the effects of temperature and pressure on the uptake mechanism. Our computed results compared reasonably well with available measurements from experiments, thus validating our potential models and approaches. In addition, we investigated the structural, diffusive and adsorption properties of different hydrocarbons in Ni2(dhtp). Finally, to elucidate the mechanism of nanoparticle dispersion in condensed phases, we studied the interactions among nanoparticles in various liquids, such as n-hexane, water and methanol.
Keyword Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
Q-Index Code C1
Q-Index Status Provisional Code
Grant ID DE-AC05-76RL01830
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Chemical Engineering Publications
 
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Created: Fri, 10 Mar 2017, 10:05:31 EST by Phuong Thi Mac Nguyen on behalf of School of Agriculture and Food Sciences