Continuum Model of Gas Uptake for Inhomogeneous Fluids
- Title
- Continuum Model of Gas Uptake for Inhomogeneous Fluids
- Authors
- SHIM, JI HOON; IHM, YUNG OK; COOPER Valentino R; VLCEK Lukas; MORRIS James R
- Date Issued
- 2017-10-26
- Publisher
- 한국물리학회
- Abstract
- We describe a continuum model of gas uptake for inhomogeneous fluids (CMGIF) and use it to predict fluid adsorption in porous materials directly from gas-substrate interaction energies determined by first principles calculations or accurate effective force fields. The method uses a perturbation approach to correct bulk fluid interactions for local inhomogeneities caused by gas-substrate interactions, and predicts local pressure and density of the adsorbed gas. The accuracy and limitations of the model are tested by comparison with the results of Grand Canonical Monte Carlo simulations of hydrogen uptake in metal-organic frameworks (MOFs). We show that the approach provides accurate predictions at room temperature and at low temperatures for less strongly interacting materials. The speed of the CMGIF method makes it a promising candidate for high-throughput materials discovery in connection with existing databases of nano-porous materials.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/41433
- Article Type
- Conference
- Citation
- 한국물리학회 2017 가을 학술논문발표회, page. 87 - 87, 2017-10-26
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