| Literature DB >> 23697401 |
J P Wittmer1, H Xu, P Polińska, F Weysser, J Baschnagel.
Abstract
Comparing isotropic solids and fluids at either imposed volume or pressure, we investigate various correlations of the instantaneous pressure and its ideal and excess contributions. Focusing on the compression modulus K, it is emphasized that the stress fluctuation representation of the elastic moduli may be obtained directly (without a microscopic displacement field) by comparing the stress fluctuations in conjugated ensembles. This is made manifest by computing the Rowlinson stress fluctuation expression K(row) of the compression modulus for NPT-ensembles. It is shown theoretically and numerically that K(row∣P) = P(id)(2 - P(id)∕K) with P(id) being the ideal pressure contribution.Year: 2013 PMID: 23697401 DOI: 10.1063/1.4807305
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488