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Isothermal stress and elasticity tensors for ions and point dipoles using Ewald summations
Kevin Van Workum1, Kenji Yoshimoto, Juan J de Pablo
1National Institute of Standards and Technology, Polymers Division, Gaithersburg, Maryland 20899, USA.
Abstract:
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.
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