Comparison of structure and transport properties of concentrated hard and soft sphere fluids

• Published in: arXiv.org
• Main Authors: Lange, Erik, Caballero, Jose B, Puertas, Antonio M, Fuchs, Matthias
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 16.01.2009
• Subjects: Autocorrelation functions; Collapse; Computational fluid dynamics; Computer simulation; Density; Diffusion coefficient; Extreme values; Freezing; Melting points; Physics - Soft Condensed Matter; Scaling; Softness; Spheres; Transport properties
• ISSN: 2331-8422
• DOI: 10.48550/arxiv.0810.2510

Using Newtonian and Brownian dynamics simulations, the structural and transport properties of hard and soft spheres have been studied. The soft spheres were modeled using inverse power potentials (\(V\sim r^{-n}\), with \(1/n\) the potential softness). Although the pressure, diffusion coefficient and viscosity depend at constant density on the particle softness up to extremely high values of \(n\), we show that scaling the density with the freezing point for every system effectively collapses these parameters for \(n\geq 18\) (including hard spheres), for large densities. At the freezing points, the long range structure of all systems is identical, when the distance is measured in units of the interparticle distance, but differences appear at short distances (due to the different shape of the interaction potential). This translates into differences at short times in the velocity and stress autocorrelation functions, although they concur to give the same value of the corresponding transport coefficient (for the same density to freezing ratio); the microscopic dynamics also affects the short time behaviour of the correlation functions and absolute values of the transport coefficients, but the same scaling with the freezing density works for Newtonian or Brownian dynamics. For hard spheres, the short time behaviour of the stress autocorrelation function has been studied in detail, confirming quantitatively the theoretical forms derived for it.