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Modeling of Adsorption and Desorption in Pores of Simple Geometry Using Molecular Dynamics
Open accessAbstract
We present results from molecular dynamics simulations of adsorption and desorption by diffusive mass transfer into model pores of well-defined geometry. The pore geometries considered were chosen to investigate issues related to classical theories of hysteresis in adsorption. We consider the slit pore with or without a closed end, a wedge or triangular pore, and finally a model with an ink bottle geometry. In each case we show that the molecular dynamics simulations yield the same results for adsorption and desorption as grand canonical Monte Carlo simulations of the same systems. Using computer graphics visualization, we show how hysteresis for the slit and wedge geometries is related to the evolution of vapor−liquid interfaces in a manner largely consistent with the classical picture of these systems. We find that for the ink bottle geometry the large pore can empty during desorption even while the small pore remains filled with fluid. This behavior is different from the classical picture of adsorption and desorption in this geometry based on the concept of pore blocking.
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Cites
Equation of State Calculations by Fast Computing Machines
Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. H., & Teller, E. (1953) · The Journal of Chemical Physics · doi:10.1063/1.1699114 · Cited by 37,192
Sing, K. S. W. (1985) · Pure and Applied Chemistry · doi:10.1351/pac198557040603 · Cited by 24,485
Cited by
On the controllable soft-templating approach to mesoporous silicates
Wan, Y., & Zhao (2007) · Chemical Reviews · doi:10.1021/cr068020s · Cited by 2,371
Neimark, A. V., Sing, K. S. W., & Thommes, M. (2008) · Handbook of Heterogeneous Catalysis · doi:10.1002/9783527610044.hetcat0037 · Cited by 1,301
Physical adsorption characterization of nanoporous materials: progress and challenges
Thommes, M., & Cychosz, K. A. (2014) · Adsorption · doi:10.1007/s10450-014-9606-z · Cited by 767
Klimakow, M., Klobes, P., Thünemann, A. F., Rademann, K., & Emmerling, F. (2010) · Chemistry of Materials · doi:10.1021/cm1012119 · Cited by 606
Ravikovitch, P. I., & Neimark, A. V. (2002) · Langmuir · doi:10.1021/la026140z · Cited by 512
Metadata
- Authors
- Sarkisov, L., & Monson, P. A.
- Venue
- Langmuir
- Publisher
- American Chemical Society (ACS)
- Published
- 2001-10-30
- Volume
- 17
- Issue
- 24
- Pages
- 7600-7604
- ISSN
- 0743-7463 (ISSN-L)
- 1520-5827
- OpenAlex
- W2060768954
- Cited by
- 267
- References
- 2
- FWCI
- 5.24
- Type
- journal article
- Language
- en
- Open access
- green
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