2011/03/25 by Jon J. Papini, Papini, Jon J., Thomas B. Schrøder +3
Chemistry · Engineering · Materials Science · #Advanced Physical and Chemical Molecular Interactions #Chemical and Physical Properties of Materials #Disordered Systems and Neural Networks (cond-mat.dis-nn) #FOS: Physical sciences #Phase Equilibria and Thermodynamics #Soft Condensed Matter (cond-mat.soft)
paper · pdf · doi:10.48550/arxiv.1103.4954
openalex publication_date 2011/03/25 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We present molecular dynamics simulations studying the influence of pressure on the correlation between the constant-volume thermal equilibrium fluctuations of virial W and potential energy U, focusing on liquids that are not strongly correlating at low pressure, i.e., do not have a WU correlation coefficient above 0.9. The systems studied are the two hydrogen-bonded liquids GROMOS methanol and TIT5P water, the ionic liquid defined by a united-atom model of the 1-butyl-3-methyl-imidazolium nitrate and, for reference, the standard single-component Lennard-Jones liquid. The simulations were performed for pressures varying from 0 GPa to 10 GPa. For all systems studied we find that the virial / potential energy correlation increases with increasing pressure. This suggests that if crystallization is avoided, all liquids become strongly correlating at sufficiently high pressure.