2015/08/08 by Raúl Fuentes-Azcatl, Fuentes-Azcatl, Raul, Márcia C. Barbosa +1
Physics and Astronomy · #FOS: Physical sciences #NMR spectroscopy and applications #Soft Condensed Matter (cond-mat.soft) #Spectroscopy and Quantum Chemical Studies #Theoretical and Computational Physics
paper · pdf · doi:10.48550/arxiv.1508.01972
openalex publication_date 2015/08/08 · openalex created_date 2024/04/11 · openalex updated_date 2026/07/28
The model Tip4p/ε for water is tested for the presence of thermodynamic and dy- namic anomalies. Molecular dynamic simulations for this model were performed and we show that for this system the density versus temperature at constant pressure ex- hibits a maximum. In addition we also show that the diffusion coefficient versus density at constant temperature has a maximum and a minimum. The anomalous behavior of the density and of the diffusion coefficient obey the water hierachy. The results for the Tip4p- are consistent with experiments and when compared with the Tip4p-2005 model show similar results a variety of physical properties and better performance for the dielectric constant.