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Phys. Rev. E 71, 061102 (2005) [6 pages]

Isothermal stress and elasticity tensors for ions and point dipoles using Ewald summations

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Kevin Van Workum1, Kenji Yoshimoto2, Juan J. de Pablo2, and Jack F. Douglas1
1National Institute of Standards and Technology, Polymers Division, Gaithersburg, Maryland 20899, USA
2University of Wisconsin-Madison, Madison, Wisconsin 53706, USA

Received 14 January 2005; published 7 June 2005

The isothermal stress tensor and isothermal elasticity tensor for systems of point charges and of nonpolarizable point dipoles are derived from the strain derivatives of the free energy. For the case of point dipoles, it is shown that the angular dependence of the interaction potential gives rise to additional contributions to the stress and elasticity tensors not recognized previously.

URL:
http://link.aps.org/doi/10.1103/PhysRevE.71.061102
DOI:
10.1103/PhysRevE.71.061102
PACS:
62.20.Dc