Keywords
Density functional theory
Abstract
The recently developed chemical potential perturbation (CPP) method [S. G. Moore and D. R. Wheeler, J. Chem. Phys. 134, 114514 (2011) https://doi.org/10.1063/1.3561865.] is extended to the lattice (Ewald) sum treatment of intermolecular potentials. The CPP method predicts chemical potentials for a range of composition points using the local (position-dependent) pressure tensor of an inhomogeneous system. When computing the local pressure tensor, one can use the Irving-Kirkwood (IK) or Harasima (H) contours of distributing the pressure. We compare these two contours and show that for a planar interface, the homogeneous pressure and resulting chemical potential can be approximated with the CPP method using either the IK or the H contour, though with the lattice sum method the H contour has much greater computational efficiency. The proposed methods are validated by calculating the chemical potentials of the Lennard-Jones fluid and extended simple point-charge (SPC/E) water, and results show a high level of agreement with respective equations of state.
Original Publication Citation
J. Chem. Phys. 136, 164503 (2012); https://doi.org/10.1063/1.4704609
BYU ScholarsArchive Citation
Moore, Stan G. and Wheeler, Dean R., "Chemical potential perturbation: Extension of the method to lattice sum treatment of intermolecular potentials" (2012). Faculty Publications. 6524.
https://scholarsarchive.byu.edu/facpub/6524
Document Type
Peer-Reviewed Article
Publication Date
2012-04-23
Publisher
American Institute of Physics
Language
English
College
Ira A. Fulton College of Engineering
Department
Chemical Engineering
Copyright Status
© 2012 American Institute of Physics.
Copyright Use Information
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