Comparison of the percolation model with computer simulation results on different water models
1984; Taylor & Francis; Volume: 52; Issue: 4 Linguagem: Inglês
10.1080/00268978400101731
ISSN1362-3028
Autores Tópico(s)Theoretical and Computational Physics
ResumoThe predictions of the connectivity properties of the hydrogen-bonded networks in liquid water based on the percolation model proposed by H. E. Stanley and co-workers has been compared with Monte Carlo computer simulations using the ST2 and MCY potentials at different temperatures. The comparison is based on a geometric hydrogen-bond definition. Reasons for the good agreement found for the average number of waters with exactly j hydrogen bonds are discussed. Also, the conflicting conclusions on the density of 4-bonded patches were re-examined and were found to be the result of using different water models in the conflicting studies.
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