2020/12/08 by Raúl Fuentes-Azcatl, Fuentes-Azcatl, Raúl · 1 citation
Earth and Planetary Sciences · Engineering · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Earthquake Detection and Analysis #FOS: Physical sciences #Geophysics and Sensor Technology #Scientific Research and Discoveries #Soft Condensed Matter (cond-mat.soft) #cond-mat.soft #physics.chem-ph
paper · pdf · doi:10.48550/arxiv.2012.04769
arxiv created 2020/12/08 · openalex publication_date 2020/12/08 · arxiv updated 2020/12/10 · openalex created_date 2024/04/10 · openalex updated_date 2026/07/28
The Infrared Spectrum is used as an experimental data target, to improved the TIP4P/ε, adding harmonic potential U(r) in all bonds and harmonic potential U(θ) in the angle formed by the hydrogens and oxygen atoms of the water molecule. The flexibility in the molecule gives the ability of the water molecules to change, around different temperatures and pressures, their structure and in the bulk liquid the distribution of the dipole moment. This distribution helps to reproduce better the experimental data that the rigid models can not describe. The rigid water models of 3 and 4 sites have limitations to describe all the experimental properties, and is because can not take on how the dipole moment is distributed of dipole moment around the different thermodynamics phases. The new flexible TIP4P/ε Flex water model is compared to the improve models of TIP4P and OPC model.