Effects of porous confinement on the structural properties of the Gaussian core model

Schwanzer, Dieter F; Coslovich, Daniele; Kurzidim, Jan; Kahl, Gerhard

doi:10.1080/00268970902845321

Cited by 10 publications

(8 citation statements)

References 48 publications

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“…Note, however, that the calculation of S b (k) is also affected by statistical noise (see error bars in Fig. 14) and systematic effects [44]. Nonetheless Eq.…”

Section: Discussionmentioning

confidence: 97%

“…Appendix A). However, one should also bear in mind that the available MCT calculations are based on structure factors obtained from integral equations [25][26][27] as it is still difficult to extract reliable blocked correlations from simulations [43,44]. Thus, it remains hard to disentangle the inherent deficiencies of MCT from those related to the input structural data, especially at high matrix densities.…”

Section: B Kinetic Diagramsmentioning

confidence: 99%

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Impact of random obstacles on the dynamics of a dense colloidal fluid

Kurzidim

Coslovich²,

Kahl³

2010

Phys. Rev. E

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Using molecular dynamics simulations we study the slow dynamics of a colloidal fluid annealed within a matrix of obstacles quenched from an equilibrated colloidal fluid. We choose all particles to be of the same size and to interact as hard spheres, thus retaining all features of the porous confinement while limiting the control parameters to the packing fraction of the matrix, φ(m), and that of the fluid, φ(f). We conduct detailed investigations on several dynamic properties, including the tagged-particle and collective intermediate scattering functions, the mean-squared displacement, and the van Hove function. We show the confining obstacles to profoundly impact the relaxation pattern of various quantifiers pertinent to the fluid. Varying the type of quantifier (tagged-particle or collective) as well as φ(m) and φ(f), we unveil both discontinuous and continuous arrest scenarios. Furthermore, we discover subdiffusive behavior and demonstrate its close connection to the matrix structure. Our findings partly confirm the various predictions of a recent extension of mode-coupling theory to the quenched-annealed protocol.

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“…Note, however, that the calculation of S b (k) is also affected by statistical noise (see error bars in Fig. 14) and systematic effects [44]. Nonetheless Eq.…”

Section: Discussionmentioning

confidence: 97%

Section: B Kinetic Diagramsmentioning

confidence: 99%

Impact of random obstacles on the dynamics of a dense colloidal fluid

Kurzidim

Coslovich²,

Kahl³

2010

Phys. Rev. E

Self Cite

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“…Unfortunately, the outcome of this procedure has been found to be marred by artifacts related to the finite size of the grid cells. Analogous difficulties are present in reciprocal space calculations of the structure factor associated with ψ(r, r ′ ) [60]. In the case of a PP system, however, Eq.…”

Section: Configurational Identitiesmentioning

confidence: 96%

Statistical mechanics of homogeneous partly pinned fluid systems

Krakoviack

2010

Phys. Rev. E

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The homogeneous partly pinned fluid systems are simple models of a fluid confined in a disordered porous matrix obtained by arresting randomly chosen particles in a one-component bulk fluid or one of the two components of a binary mixture. In this paper, their configurational properties are investigated. It is shown that a peculiar complementarity exists between the mobile and immobile phases, which originates from the fact that the solid is prepared in presence of and in equilibrium with the adsorbed fluid. Simple identities follow, which connect different types of configurational averages, either relative to the fluid-matrix system or to the bulk fluid from which it is prepared. Crucial simplifications result for the computation of important structural quantities, both in computer simulations and in theoretical approaches. Finally, possible applications of the model in the field of dynamics in confinement or in strongly asymmetric mixtures are suggested.

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“…and this equation is actually the starting point of a generic grid-based method that can be used to evaluate the disconnected two-point density in computer simulations 74 (see Ref. 75 for a similar analysis in reciprocal space). One can also check that ni (N f , r N f ) is equal to the number of fluid particles in cell i in the fluid configuration N f , r N f .…”

Section: A Measures Of the One-body Fluid Densitymentioning

confidence: 99%

Simple physics of the partly pinned fluid systems

Krakoviack

2014

Preprint

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In this paper, we consider some aspects of the physics of the partly pinned (PP) systems obtained by freezing in place particles in equilibrium bulk fluid configurations in the normal (nonglassy) state. We first discuss the configurational overlap and the disconnected density correlation functions, both in the homogeneous and heterogeneous cases, using the tools of the theory of adsorption in disordered porous solids. The relevant Ornstein-Zernike equations are derived, and asymptotic results valid in the regime where the perturbation due to the pinning process is small are obtained. Second, we consider the homogeneous PP lattice gas as a means to make contact between pinning processes in particle and spin systems and show that it can be straightforwardly mapped onto a random field Ising model with a strongly asymmetric bimodal distribution of the field. Possible implications of these results for studies of the glass transition based on PP systems are also discussed.

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Effects of porous confinement on the structural properties of the Gaussian core model

Cited by 10 publications

References 48 publications

Impact of random obstacles on the dynamics of a dense colloidal fluid

Impact of random obstacles on the dynamics of a dense colloidal fluid

Statistical mechanics of homogeneous partly pinned fluid systems

Simple physics of the partly pinned fluid systems

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