Abstract
We investigate the local structural heterogeneities that may appear in liquid water by studying a model of interacting water pentamers. We find local energy minima which we identify with well-defined configurations, and advance the hypothesis that one of these configurations may be related to local "high-density" structural heterogeneities occurring in liquid water when subjected to high pressure. Our results are consistent with experimental data on the effect of high pressure on the radial distribution function, and are further tested by molecular dynamics simulations reported here.
| Original language | English |
|---|---|
| Pages (from-to) | 9-12 |
| Number of pages | 4 |
| Journal | Chemical Physics Letters |
| Volume | 294 |
| Issue number | 1-3 |
| DOIs | |
| State | Published - 11 Sep 1998 |
Bibliographical note
Funding Information:We thank M.-C. Bellissent-Funel, P.G. Debenedetti, P.Ch. Ivanov, M. Meyer, P.H. Poole, P. Ray, S. Sastry, F. Sciortino, and G.E. Walrafen for enlightening discussions. Simulations were performed using the 192-processor SGI Origin 2000 supercomputer at the Boston University Center for Computational Science. MC is supported by the Scientific and Technical Research Council of Turkey, FWS by a NSF fellowship, and the Center for Polymer Studies by the NSF and British Petroleum.
Funding
We thank M.-C. Bellissent-Funel, P.G. Debenedetti, P.Ch. Ivanov, M. Meyer, P.H. Poole, P. Ray, S. Sastry, F. Sciortino, and G.E. Walrafen for enlightening discussions. Simulations were performed using the 192-processor SGI Origin 2000 supercomputer at the Boston University Center for Computational Science. MC is supported by the Scientific and Technical Research Council of Turkey, FWS by a NSF fellowship, and the Center for Polymer Studies by the NSF and British Petroleum.
| Funders | Funder number |
|---|---|
| British Petroleum | |
| National Science Foundation | |
| U.S. Fish and Wildlife Service | |
| Türkiye Bilimsel ve Teknolojik Araştirma Kurumu |