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

Journal Article · Wed Feb 05 00:00:00 EST 2014 · Molecular Simulation

DOI:https://doi.org/10.1080/08927022.2013.829224· OSTI ID:1211359

Annapureddy, HVR; Motkuri, RK; Nguyen, PTM; Truong, TB; Thallapally, PK; McGrail, BP; Dang, LX

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 Ni-2(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.

• Sponsoring Organization: USDOE Advanced Research Projects Agency - Energy (ARPA-E)
• OSTI ID: 1211359
• Journal Information: Molecular Simulation, Vol. 40, Issue 9-Jul; ISSN 0892-7022
• Country of Publication: United States
• Language: English