Competing structures within the first shell of liquid C2Cl6: A molecular dynamics study

Henao, Andrés; Pothoczki, Szilvia; Canales, Manel; Guàrdia, E.; Pardo, Luis Carlos

doi:10.1016/j.molliq.2013.10.030

Cited by 9 publications

(14 citation statements)

References 28 publications

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“…Systems with this property include not only "atomic" pair-potential systems like the IPL, Yukawa, and Lennard-Jones (LJ) systems, etc, but also a number of rigid molecular model systems and even the flexible LJ chain model [50,51]. Such systems were previously referred to as "strongly correlating", but are now called Roskilde-simple or just Roskilde systems [52][53][54][55][56][57] which avoids confusion with strongly correlated quantum systems.…”

Section: The Exponentially Repulsive Pair Potentialmentioning

confidence: 99%

Explaining why simple liquids are quasi-universal

2014

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It has been known for a long time that many simple liquids have surprisingly similar structure as quantified, for example, by the radial distribution function. A much more recent realization is that the dynamics are also very similar for a number of systems with quite different pair potentials. Systems with such non-trivial similarities are generally referred to as 'quasi-universal'. From the fact that the exponentially repulsive pair potential has strong virial potential-energy correlations in the low-temperature part of its thermodynamic phase diagram, we here show that a liquid is quasi-universal if its pair potential can be written approximately as a sum of exponential terms with numerically large prefactors. Based on evidence from the literature we moreover conjecture the converse, that is, that quasi-universality only applies for systems with this property.

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Section: The Exponentially Repulsive Pair Potentialmentioning

confidence: 99%

Explaining why simple liquids are quasi-universal

2014

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“…Many model systems have been shown to exhibit strong U, W correlations [36][37][38], including the Lennard-Jones (LJ) system and other simple liquids, molecular liquid models [39,40], liquids under shear [41], and crystals [42]. These systems were initially called "strongly correlating", but that repeatedly led to confusion with strongly correlated quantum systems, and they are now instead referred to as Roskilde-simple or just Roskilde (R) systems [43][44][45][46][47][48][49][50]. The isomorph theory has also been applied to nano-confined liquids [51,52] and, e.g., to derive density-scaling invariants for zerotemperature plastic flow properties of glasses [53].…”

Section: Introductionmentioning

confidence: 99%

Invariants in the Yukawa system's thermodynamic phase diagram

2015

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This paper shows that several known properties of the Yukawa system can be derived from the isomorph theory, which applies to any system that has strong correlations between its virial and potential-energy equilibrium fluctuations. Such "Roskilde-simple" systems have a simplified thermodynamic phase diagram deriving from the fact that they have curves (isomorphs) along which structure and dynamics in reduced units are invariant to a good approximation. We show that the Yukawa system has strong virial potential-energy correlations and identify its isomorphs by two different methods. One method, the so-called direct isomorph check, identifies isomorphs numerically from jumps of relatively small density changes (here 10%). The second method identifies isomorphs analytically from the pair potential. The curves obtained by the two methods are close to each other; these curves are confirmed to be isomorphs by demonstrating the invariance of the radial distribution function, the static structure factor, the mean-square displacement as a function of time, and the incoherent intermediate scattering function. Since the melting line is predicted to be an isomorph, the theory provides a derivation of a known approximate analytical expression for this line in the temperature-density phase diagram. The paper's results give the first demonstration that the isomorph theory can be applied to systems like dense colloidal suspensions and strongly coupled dusty plasmas.Comment: 12 pages, 12 figure

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“…where ∆ denotes the difference from the mean (∆U = U − U ) and angular brackets denote the NVT ensemble average (constant number of particles, volume, and temperature). Liquids with R 0.9 were initially called "strongly correlating", but since this sometimes led to confusion with strongly correlated quantum systems, they are now referred to as "Roskilde simple" liquids or just "R liquids" [13][14][15][16][17][18][19][20][21].…”

Section: Introductionmentioning

confidence: 99%

Scaling of the dynamics of flexible Lennard-Jones chains: Effects of harmonic bonds

Veldhorst

Dyre

Schrøder

2015

The Journal of Chemical Physics

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The previous paper [Veldhorst et al., J. Chem. Phys. 141, 054904 (2014)] demonstrated that the isomorph theory explains the scaling properties of a liquid of flexible chains consisting of ten LennardJones particles connected by rigid bonds. We here investigate the same model with harmonic bonds. The introduction of harmonic bonds almost completely destroys the correlations in the equilibrium fluctuations of the potential energy and the virial. According to the isomorph theory, if these correlations are strong a system has isomorphs, curves in the phase diagram along which structure, dynamics and the excess entropy are invariant. The Lennard-Jones chain liquid with harmonic bonds does have curves in the phase diagram along which the structure and dynamics are invariant. The excess entropy is not invariant on these curves, which we refer to as "pseudoisomorphs". In particular this means that Rosenfeld's excess-entropy scaling (the dynamics being a function of excess entropy only) does not apply for the Lennard-Jones chain with harmonic bonds.

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Competing structures within the first shell of liquid C2Cl6: A molecular dynamics study

Cited by 9 publications

References 28 publications

Explaining why simple liquids are quasi-universal

Explaining why simple liquids are quasi-universal

Invariants in the Yukawa system's thermodynamic phase diagram

Scaling of the dynamics of flexible Lennard-Jones chains: Effects of harmonic bonds

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