title: A Combined Experimental and Computational Study on the Stability of Nanofluids Containing Metal Organic Frameworks.
abstract: Computational studies on nanofluids composed of metal organic frameworks were performed using molecular modeling techniques. Grand Canonical Monte Carlo simulations were used to study the adsorption behavior of 1,1,1,3,3-pentafluoropropane (R-245fa) in a MIL-101 metal organic frameworks at various temperatures. To understand the stability of the nanofluid composed of MIL-101 particles, we performed molecular dynamics simulations to compute potentials of mean force between hypothetical MIL-101 fragments terminated with two different kinds of modulators in R-245fa and water. Our computed potentials of mean force results indicate that the metal organic frameworks particles tend to disperse better in water than in R-245fa. The reasons for this difference in dispersion were analyzed and are discussed in the paper. Our results agree with experimental results indicating that the potential models employed and modeling approaches provide good descriptions of molecular interactions and the reliabilities.
authors.affiliation: †Fundamental and Computational Sciences Directorate and ‡Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
authors.forename: Harsha V R
authors.initials: HV
authors.lastname: Annapureddy
authors.affiliation: †Fundamental and Computational Sciences Directorate and ‡Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
authors.forename: Satish K
authors.initials: SK
authors.lastname: Nune
authors.affiliation: †Fundamental and Computational Sciences Directorate and ‡Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
authors.forename: Radha Kishan
authors.initials: RK
authors.lastname: Motkuri
authors.affiliation: †Fundamental and Computational Sciences Directorate and ‡Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
authors.forename: B Peter
authors.initials: BP
authors.lastname: McGrail
authors.affiliation: †Fundamental and Computational Sciences Directorate and ‡Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
authors.forename: Liem X
authors.initials: LX
authors.lastname: Dang
mesh_terms: D002244:Carbon / Q000737:chemistry; D002857:Chromium / Q000737:chemistry; D056831:Coordination Complexes / Q000737:chemistry*; D006845:Hydrocarbons, Fluorinated / Q000737:chemistry*; D062425:Hydroxybenzoate Ethers / Q000737:chemistry; D000073396:Metal-Organic Frameworks; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D049329:Nanostructures / Q000737:chemistry*; D013057:Spectrum Analysis; D013696:Temperature; D014867:Water / Q000737:chemistry; D005466:Fluorocarbons
chemical_list: D002244:Carbon; D002857:Chromium; D056831:Coordination Complexes; D006845:Hydrocarbons, Fluorinated; D062425:Hydroxybenzoate Ethers; D000073396:Metal-Organic Frameworks; D014867:Water; C000589635:MIL-101; C004520:4-anisic acid; C403631:1,1,1,3,3-pentafluoropropane; D005466:Fluorocarbons