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Diffusion in Lennard-Jones fluids using dual control volume grand canonical molecular dynamics simulation (DCV-GCMD)
Abstract
A new approach to calculating diffusivities, both transport as well as equilibrium, is presented. The dual control volume grand canonical molecular dynamics (or DCV-GCMD) method employs two local control volumes for chemical potential control via particle creation/destruction as in grand canonical Monte Carlo (GCMC) simulations. The control volumes are inserted in a standard NVT molecular dynamics simulation yielding a simulation with stochastic chemical potential control that may be thought of as a hybrid GCMC-MD approach. The geometrical control of the chemical potential enables a steady state chemical potential gradient to be established in the system. By measuring the density profile and flux, Fick’s law is used to determine the diffusivity. An example calculation is presented for a simple Lennard-Jones system.
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Cites
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Cited by
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Thompson, A. P., Aktulga, H. M., Berger, R., Bolintineanu, D. S., Brown, W. M., Crozier, P. S., in 't Veld, P. J., Kohlmeyer, A., Moore, S. G., Nguyen, T. D., et al. (2022) · Computer Physics Communications · doi:10.1016/j.cpc.2021.108171 · Cited by 12,598
Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity
Smit, B., & Maesen, T. L. M. (2008) · Chemical Reviews · doi:10.1021/cr8002642 · Cited by 829
Jobic, H., & Theodorou, D. N. (2007) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2006.12.034 · Cited by 295
Performance-Based Screening of Porous Materials for Carbon Capture
Farmahini, A. H., Krishnamurthy, S., Friedrich, D., Brandani, S., & Sarkisov, L. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.0c01266 · Cited by 7
Metadata
- Authors
- Heffelfinger, G. S., & Swol, F. V.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1994-05-15
- Volume
- 100
- Issue
- 10
- Pages
- 7548-7552
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2021929941
- Cited by
- 364
- References
- 7
- FWCI
- 4.20
- Type
- journal article
- Language
- en
- Open access
- closed
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- Heffelfinger, G. S., & Swol, F. V. (1994). Diffusion in Lennard-Jones fluids using dual control volume grand canonical molecular dynamics simulation (DCV-GCMD). The Journal of Chemical Physics. https://doi.org/10.1063/1.466849
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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