Pressure-energy correlations in liquids. I. Results from computer simulations.

Strong pressure-energy correlations in liquids as a configuration space property: Simulations of tem- perature down jumps and crystallization

Computer simulations recently revealed that several liquids exhibit strong correlations between virial and potential energy equilibrium fluctuations in the NVT ensemble [U. R. Pedersen et al., Phys. Rev. Lett. 100, 015701 (2008)]. In order to investigate whether these correlations are present also far from equilibrium constant-volume aging following a temperature down jump from equilibrium was ...

Pressure-energy correlations in liquids. III. Statistical mechanics and thermodynamics of liquids with hidden scale invariance.

In this third paper of the series, which started with Bailey et al. [J. Chem. Phys. 129, 184507 (2008); ibid. 129, 184508 (2008)], we continue the development of the theoretical understanding of strongly correlating liquids--those whose instantaneous potential energy and virial are more than 90% correlated in their thermal equilibrium fluctuations at constant volume. The existence of such liqui...

Computer simulations of phospholipid-membrane thermodynamic fluctuations

This paper reports all-atom computer simulations of five phospholipid membranes, DMPC, DPPC, DMPG, DMPS, and DMPSH, with a focus on the thermal equilibrium fluctuations of volume, energy, area, thickness, and order parameter. For the slow fluctuations at constant temperature and pressure (defined by averaging over 0.5 nanosecond) volume and energy exhibit strong correlation. These quantities on...

Local orientational correlations and short time anisotropic motion in molecular liquids: Computer simulations

Correlated Volume−Energy Fluctuations of Phospholipid Membranes: A Simulation Study

This paper reports all-atom computer simulations of five phospholipid membranes (DMPC, DPPC, DMPG, DMPS, and DMPSH) with focus on the thermal equilibrium fluctuations of volume, energy, area, thickness, and chain order. At constant temperature and pressure, volume and energy exhibit strong correlations of their slow fluctuations (defined by averaging over 0.5 ns). These quantities, on the other...