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Register a new userReentrant melting of the exp-6 fluid: the role of the repulsion softness
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We investigate the phase behaviour of a system of particles interacting through the exp-6 pair potential, a model interaction that is appropriate to describe effective interatomic forces under high compression. The soft-repulsive component of the potential is being varied so as to study the effect on reentrant melting and density anomaly. Upon increasing the repulsion softness, we find that the anomalous melting features persist and occur at smaller pressures. Moreover, if we reduce the range of downward concavity in the potential by extending the hard core at the expenses of the soft-repulsive shoulder, the reentrant part of the melting line reduces in extent so as it does the region of density anomaly.
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Isotropic pair potentials that are bounded at the origin have been proposed from time to time as models of the effective interaction between macromolecules of interest in the chemical physics of soft matter. We present a thorough study of the phase behavior of point particles interacting through a potential which combines a bounded short-range repulsion with a much weaker attraction at moderate distances, both of Gaussian shape. Notwithstanding the fact that the attraction acts as a small perturbation of the Gaussian-core model potential, the phase diagram of the double-Gaussian model (DGM) is far richer, showing two fluid phases and four distinct solid phases in the case that we have studied. Using free-energy calculations, the various regions of confluence of three distinct phases in the DGM system have all been characterized in detail. Moreover, two distinct lines of reentrant melting are found, and for each of them a rationale is provided in terms of the elastic properties of the solid phases.
This paper continues the investigation of the exponentially repulsive EXP pair-potential system of Paper I with a focus on isomorphs in the low-temperature gas and liquid phases. As expected from the EXP systems strong virial potential-energy correlations, the systems reduced-unit structure and dynamics are isomorph invariant to a good approximation. Three methods for generating isomorphs are compared: the small-step method that is exact in the limit of small density changes and t
The exponentially repulsive EXP pair potential defines a system of particles in terms of which simple liquids quasiuniversality may be explained [A. K. Bacher et al., Nat. Commun. 5, 5424 (2014); J. C. Dyre, J. Phys. Condens. Matter 28, 323001 (2016)]. This paper and its companion present a detailed simulation study of the EXP system. Here we study how structure monitored via the radial distribution function and dynamics monitored via the mean-square displacement as a function of time evolve along the systems isotherms and isochores. The focus is on the gas and liquid phases, which are distinguished pragmatically by the absence or presence of a minimum in the radial distribution function above its first maximum. An NVU-based proof of quasiuniversality is presented, and quasiuniversality is illustrated by showing that the structure of the Lennard-Jones system at four selected state points is well approximated by those of EXP pair-potential systems with the same reduced diffusion constant. The companion paper studies the EXP systems isomorphs, focusing also on the gas and liquid phases.
Within the shoving model of the glass transition, the relaxation time and the viscosity are related to the local cage rigidity. This approach can be extended down to the atomic-level in terms of the interatomic interaction, or potential of mean-force. We applied this approach to both real metallic glass-formers and model Lennard-Jones glasses. The main outcome of this analysis is that in metallic glasses the thermal expansion contribution is mostly independent of composition and is uncorrelated with the interatomic repulsion: as a consequence, the fragility increases upon increasing the interatomic repulsion steepness. In the Lennard-Jones glasses, the scenario is opposite: thermal expansion and interatomic repulsion contributions are strongly correlated, and the fragility decreases upon increasing the repulsion steepness. This framework allows one to tell apart systems where soft atoms make strong glasses from those where, instead, soft atoms make fragile glasses. Hence, it opens up the way for the rational, atomistic tuning of the fragility and viscosity of widely different glass-forming materials all the way from strong to fragile.
We investigate the behavior of hydrated sulfonated polysulfones over a range of ion contents through differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FTIR), and molecular dynamics (MD) simulations. Experimental evidence shows that at comparable ion contents, the spacing between the ionic groups along the polymer backbone can significantly impact the amount of melting water present in the polymer. When we only consider water molecules that can hydrogen bond to four neighboring water molecules as the melting water, the MD simulation results are found to agree with the experimental data. The states of water measured by DSC can therefore be described as aggregated (or bulk-like) for the melting component, and isolated for the nonmelting part. Using this physical picture, a polymer with more aggregated ions has a higher content of melting water, while a polymer at the same ion content but with more dispersed ions has a lower content of melting water. Therefore, ions should be well dispersed to minimize the amount of bulk-like water in ionic polymer membranes.
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