Erratum: “Pressure-energy correlations in liquids. I. Results from computer simulations” [J. Chem. Phys. 129, 184507 (2008)]

Bailey, Nicholas P.; Pedersen, Ulf R.; Gnan, Nicoletta; Schrøder, Thomas B.; Dyre, Jeppe C.

doi:10.1063/1.3056377

Cited by 85 publications

(242 citation statements)

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“…The idea of doing pressure-energy correlations to improve upon packing ideas for more complicated systems has made huge strides in the past few years. Some scientists 26,27 identified what they have termed isomorphs by examining the correlations between energy and pressure fluctuations in certain types of systems, including the systems we term here as freely jointed chains. Isomorphs do more than perform the collapse function for dynamic properties that we are examining with scalar metrics; isomorphs are defined as having proportional Boltzmann factors (in statistical mechanical language) because of the correlations between pressure and energy fluctuations.…”

Section: Introductionmentioning

confidence: 99%

Effect of chain flexibility on master curve behavior for diffusion coefficient

Budzien

Heffernan

McCoy

2013

The Journal of Chemical Physics

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The diffusion coefficients of simple chain models are analyzed as a function of packing fraction, η, and as a function of a parameter C that is the density raised to a power divided by temperature to look at scalar metrics to find master curves. The central feature in the analysis is the mapping onto an effective hard site diameter, d. For the molecular models lacking restrictions on dihedral angle (e.g., freely jointed), simple mappings of molecular potential to d work very well, and the reduced diffusion coefficient, D*, collapses into a single-valued function of η. Although this does not work for the dihedral angle restriction case, assuming that d is inversely proportional to temperature to a power results in collapse behavior for an empirically selected value of the power. This is equivalent to D* being a single-valued function of C. The diffusion coefficient of a single-site penetrant in the chain systems also is found to be a scalar metric that can reduce the chain diffusion data for a given system to a single master curve.

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Section: Introductionmentioning

confidence: 99%

Effect of chain flexibility on master curve behavior for diffusion coefficient

Budzien

Heffernan

McCoy

2013

The Journal of Chemical Physics

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“…Liquids that have R ≥ 0.9 [7,8] are simple in the Roskilde meaning of the term [33]. For Roskilde simple liquids it is possible to find (approximate) isomorphs in the thermodynamic phase diagram, defined as follows.…”

Section: B the Isomorph Theory And Its Predictionsmentioning

confidence: 99%

“…(6) and (7). In order to show that these equations are isomorph invariant, one needs to substitute all quantities in terms of their reduced forms -the thermodynamically scaled dimensionless forms, denoted by tilde.…”

Section: Isomorph Invariance Of the Sllod Equations Of Motionmentioning

confidence: 99%

“…From the fluctuations of potential energy and virial two parameters can be defined [7][8][9][10][11]: the density-scaling exponent γ (this name is explained in Sec. II D),…”

Section: B the Isomorph Theory And Its Predictionsmentioning

confidence: 99%

“…According to the isomorph theory [7][8][9][10][11], the class of socalled strongly correlating liquids have isomorphs, which are curves in the phase diagram along which structural, dynamical, and some thermodynamic properties are invariant when expressed in reduced units. This theory has been tested successfully experimentally [12] and numerically [13][14][15].…”

Section: Introductionmentioning

confidence: 99%

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Isomorph invariance of Couette shear flows simulated by the SLLOD equations of motion

Separdar

Bailey²,

Schrøder³

et al. 2013

The Journal of Chemical Physics

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Non-equilibrium molecular dynamics simulations were performed to study the thermodynamic, structural, and dynamical properties of the single-component Lennard-Jones and the Kob-Andersen binary Lennard-Jones liquids. Both systems are known to have strong correlations between equilibrium thermal fluctuations of virial and potential energy. Such systems have good isomorphs (curves in the thermodynamic phase diagram along which structural, dynamical, and some thermodynamic quantities are invariant when expressed in reduced units). The SLLOD equations of motion were used to simulate Couette shear flows of the two systems. We show analytically that these equations are isomorph invariant provided the reduced strain rate is fixed along the isomorph. Since isomorph invariance is generally only approximate, a range of shear rates were simulated to test for the predicted invariance, covering both the linear and non-linear regimes. For both systems, when represented in reduced units the radial distribution function and the intermediate scattering function are identical for state points that are isomorphic. The strain-rate dependence of the viscosity, which exhibits shear thinning, is also invariant along an isomorph. Our results extend the isomorph concept to the non-equilibrium situation of a shear flow, in which the phase diagram is three dimensional because the shear rate defines a third dimension.

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Scaling of Lennard–Jones liquid elastic moduli, viscoelasticity and other properties along fluid–solid coexistence

Heyes

Dini

Brańka

2015

Physica Status Solidi (b)

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Static and dynamical properties of the Lennard-Jones (LJ) fluid along the fluid-solid coexistence line are determined by Molecular Dynamics simulation. A number of properties, such as the radial distribution function, Einstein frequency, mean force, root mean square force, and normalized time correlation functions are shown to be essentially invariant or structurally isomorphic along this line when scaled by so-called macroscopic variables (MRU). Other quantities subject to MRU such as the potential energy, pressure and infinite frequency compressional modulus are not constant along this line of states but can be reproduced using simple formulae of the form for Roskilde fluids. The elastic moduli fall within the domain of isomorphism theory. A generalized Cauchy relationship in which the infinite frequency longitudinal modulus is proportional to the longitudinal modulus of the fluid was found to be obeyed very well for the LJ fluid phase along this coexistence line.

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Erratum: “Pressure-energy correlations in liquids. I. Results from computer simulations” [J. Chem. Phys. 129, 184507 (2008)]

Cited by 85 publications

References 1 publication

Effect of chain flexibility on master curve behavior for diffusion coefficient

Effect of chain flexibility on master curve behavior for diffusion coefficient

Isomorph invariance of Couette shear flows simulated by the SLLOD equations of motion

Scaling of Lennard–Jones liquid elastic moduli, viscoelasticity and other properties along fluid–solid coexistence

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