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Application of Wertheim's thermodynamic perturbation theory to dipolar hard sphere chains
Abstract
We present results from molecular simulation and statistical mechanics based theory for dipolar hard sphere chains. We consider tangent hard sphere chains with dipoles on alternate segments. The equation of state is obtained by applying Wertheim's associating fluid theory in the total bonding limit to a mixture of non-polar and dipolar hard spheres. The equation of state of the chain requires the compressibility factor and pair correlation functions of this mixture which is the reference fluid. Computer simulation shows that the distribution function between the non-polar and polar hard spheres perpendicular to the dipole can be closely approximated by the hard sphere distribution function. This result is consistent with results from the mean spherical approximation and from reference linear hypernetted chain theory. With this approximation we propose an equation of state for dipolar hard sphere chains.
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Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Cited by
Economou, I. G. (2002) · Industrial & Engineering Chemistry Research · doi:10.1021/ie0102201 · Cited by 405
Metadata
- Authors
- JOG, P. K., & CHAPMAN, W. G.
- Venue
- Molecular Physics
- Publisher
- Informa UK Limited
- Published
- 1999-08-10
- Volume
- 97
- Issue
- 3
- Pages
- 307-319
- ISSN
- 0026-8976 (ISSN-L)
- 1362-3028
- OpenAlex
- W2145881875
- Cited by
- 194
- References
- 1
- FWCI
- 2.45
- Type
- journal article
- Language
- en
- Open access
- closed
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- JOG, P. K., & CHAPMAN, W. G. (1999). Application of Wertheim's thermodynamic perturbation theory to dipolar hard sphere chains. Molecular Physics. https://doi.org/10.1080/00268979909482832
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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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