Beyond dynamic density functional theory: the role of inertia

Marconi, Umberto Marini Bettolo; Tarazona, P.; Cecconi, Fabio; Melchionna, Simone

doi:10.1088/0953-8984/20/49/494233

Cited by 47 publications

(64 citation statements)

References 30 publications

(40 reference statements)

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“…(1) and (3) are supposed to predict how the system relaxes to its final equilibrium state whose mean profile and covariance are n eq (r) and σ eq (k; r). Describing this response at the level of the mean local concentration profile n(r, t) is precisely the aim of the recently-developed dynamic density functional theory (DDFT) [38,39], whose central equation is recovered from our theory by setting b(r, t) = 1 in Eq. (1).…”

Section: Predicted Scenario and Agreement With Experimentmentioning

confidence: 99%

Non-equilibrium theory of arrested spinodal decomposition

Olais-Govea

López-Flores

Medina‐Noyola

2015

The Journal of Chemical Physics

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The non-equilibrium self-consistent generalized Langevin equation theory of irreversible relaxation [P. E. Ramŕez-González and M. Medina-Noyola, Phys. Rev. E 82, 061503 (2010); 82, 061504 (2010)] is applied to the description of the non-equilibrium processes involved in the spinodal decomposition of suddenly and deeply quenched simple liquids. For model liquids with hard-sphere plus attractive (Yukawa or square well) pair potential, the theory predicts that the spinodal curve, besides being the threshold of the thermodynamic stability of homogeneous states, is also the borderline between the regions of ergodic and non-ergodic homogeneous states. It also predicts that the high-density liquid-glass transition line, whose high-temperature limit corresponds to the well-known hard-sphere glass transition, at lower temperature intersects the spinodal curve and continues inside the spinodal region as a glass-glass transition line. Within the region bounded from below by this low-temperature glass-glass transition and from above by the spinodal dynamic arrest line, we can recognize two distinct domains with qualitatively different temperature dependence of various physical properties. We interpret these two domains as corresponding to full gas-liquid phase separation conditions and to the formation of physical gels by arrested spinodal decomposition. The resulting theoretical scenario is consistent with the corresponding experimental observations in a specific colloidal model system.

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Section: Predicted Scenario and Agreement With Experimentmentioning

confidence: 99%

Non-equilibrium theory of arrested spinodal decomposition

Olais-Govea

López-Flores

Medina‐Noyola

2015

The Journal of Chemical Physics

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“…(1) and (2) then describes how the system relaxes to its final equilibrium state whose mean profile and covariance are n eq (r) and σ eq (k; r). Describing this response at the level of the mean local concentration profile n(r, t w ) is precisely the aim of dynamic density functional theory (DDFT) [25][26][27], whose central equation is recovered from Eq. (1) in the limit in which we neglect the friction effects embodied in b(r, t w ) by setting b(r, t w ) = 1 (see Eq.…”

Section: Fundamental Basis Of the Ne-scgle Theorymentioning

confidence: 99%

Crossover from equilibration to aging: Nonequilibrium theory versus simulations

et al. 2017

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Understanding glasses and the glass transition requires comprehending the nature of the crossover from the ergodic (or equilibrium) regime, in which the stationary properties of the system have no history dependence, to the mysterious glass transition region, where the measured properties are nonstationary and depend on the protocol of preparation. In this work we use nonequilibrium molecular dynamics simulations to test the main features of the crossover predicted by the molecular version of the recently developed multicomponent nonequilibrium self-consistent generalized Langevin equation theory. According to this theory, the glass transition involves the abrupt passage from the ordinary pattern of full equilibration to the aging scenario characteristic of glass-forming liquids. The same theory explains that this abrupt transition will always be observed as a blurred crossover due to the unavoidable finiteness of the time window of any experimental observation. We find that within their finite waiting-time window, the simulations confirm the general trends predicted by the theory.

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“…Writing c (2) (r) :=c(|r|), the direct correlation function in Eq. (18) can be expanded for small deformations: (19) where an implicit summation over the vector components k ∈ {x, y, z} is performed. Since ∂c (2) ∂r k (r−r ′ ) vanishes for distances |r− r ′ | large compared to colloidal length scales whereas w(r) varies smoothly on colloidal length scales, the term w k (r) − w k (r ′ ) in Eq.…”

Section: B Dynamic Density Functional Theorymentioning

confidence: 99%

“…II A. The non-equilibrium properties as well as the interfacial structures of colloidal fluids can be described simultaneously within dynamic density functional theory (DDFT) [14][15][16][17][18][19], the relevant concepts of which are summarized in Sec. II B.…”

Section: Introductionmentioning

confidence: 99%

Nonequilibrium interfacial tension during relaxation

Bier

2015

Phys. Rev. E

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The concept of a non-equilibrium interfacial tension, defined via the work required to deform the system such that the interfacial area is changed while the volume is conserved, is investigated theoretically in the context of the relaxation of an initial perturbation of a colloidal fluid towards the equilibrium state. The corresponding general formalism is derived for systems with planar symmetry and applied to fluid models of colloidal suspensions and polymer solutions. It is shown that the nonequilibrium interfacial tension is not necessarily positive, that negative non-equilibrium interfacial tensions are consistent with strictly positive equilibrium interfacial tensions, and that the sign of the interfacial tension can influence the morphology of density perturbations during relaxation.

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Beyond dynamic density functional theory: the role of inertia

Cited by 47 publications

References 30 publications

Non-equilibrium theory of arrested spinodal decomposition

Non-equilibrium theory of arrested spinodal decomposition

Crossover from equilibration to aging: Nonequilibrium theory versus simulations

Nonequilibrium interfacial tension during relaxation

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