Abstract
The structural, thermodynamic, and vapor-liquid equilibria properties of the double-Gaussian core model (DGM) potential are studied via molecular simulation. Results are presented for the pressure (p), potential energy (U), isochoric and isobaric heat capacities (C_{V,p}), isothermal compressibility (β_{T}), isochoric thermal pressure coefficient (γ_{V}), thermal expansion coefficient (α_{p}), speed of sound (ω_{0}), and the Joule-Thomson coefficient (μ_{JT}), which are compared with simulations for the Gaussian core model (GCM) potential. A feature of the simulations is that both the GCM and DGM potentials reproduce many of the anomalous properties of water, such as a maximum density, γ_{V}<0, maximum values for both α_{p} and β_{T}, and minimum values in both C_{p} and ω_{0}. The presence of attractive interaction enhances the anomalies and also yields some additional features such as a more structured vapor phase and Joule-Thomson inversion.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
