Some molecular dynamics simulations were performed for liquid TIP4P and SPC water at a constant density (1.00 g/cm(3)) and within the temperature range of 5-90 degrees C. By using harmonic approximation, both the entropy of water S-H and the specific heat c(v) were calculated, and the results were compared to literature data. It was found that harmonic approximation overestimates absolute entropy of TIP4P water by 5.6 J/mol K (similar to 9.5%) at 278 K, but only by 0.4 J/mol K (similar to 0.5%) at 363 K. The value of the specific heat, however, is strongly underestimated: for TIP4P and SPC model, we obtain 59.5 and 56.9 J/mol K using harmonic approximation, while the correct values are 79.0 and 72.3 J/mol K, respectively.
Autorzy
Informacje dodatkowe
- DOI
- Cyfrowy identyfikator dokumentu elektronicznego link otwiera się w nowej karcie 10.1063/1.2921161
- Kategoria
- Publikacja w czasopiśmie
- Typ
- artykuł w czasopiśmie z listy filadelfijskiej
- Język
- angielski
- Rok wydania
- 2008
