Glass transition for dipolar hard spheres: A mode-coupling approach

Scheidsteger, Thomas; Schilling, R.

doi:10.1080/13642819808204956

Cited by 21 publications

(23 citation statements)

References 13 publications

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“…[16][17][18][20][21][22] and thus allows to make a more stringent test of the theory. Although the MCT equations for a diatomic molecule in a simple liquid [25] and for molecular liquids have recently been derived [26,27], they have not been analyzed in great detail so far. Since the structure of these equations is not identical to that for simple liquids, it is not obvious whether the predictions derived by Götze [28] for MCT equations which apply to simple liquids are still valid.…”

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confidence: 99%

Dynamics of the rotational degrees of freedom in a supercooled liquid of diatomic molecules

1997

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Using molecular dynamics computer simulations, we investigate the dynamics of the rotational degrees of freedom in a supercooled system composed of rigid, diatomic molecules. The interaction between the molecules is given by the sum of interaction-site potentials of the Lennard-Jones type. In agreement with mode-coupling theory (MCT), we find that the relaxation times of the orientational time correlation functions C (s)2 (t) and C 1 (t) show at low temperatures a power-law with the same critical temperature T c , and which is also identical to the critical temperature for the translational degrees of freedom. In contrast to MCT we find, however, that for these correlators the time-temperature superposition principle does not hold well and that also the critical exponent γ depends on the correlator. We also study the temperature dependence of the rotational diffusion constant D r and demonstrate that at high temperatures D r is proportional to the translational diffusion constant D and that when the system starts to become supercooled the former shows an Arrhenius behavior whereas the latter exhibits a power-law dependence. We discuss the origin for the difference in the temperature dependence of D (or the relaxation times of C

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confidence: 99%

Dynamics of the rotational degrees of freedom in a supercooled liquid of diatomic molecules

1997

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“…Another form of molecular mode coupling theory (MMCT) was developed by Schilling and coworkers. They studied glass transition of molecular liquid of linear and rigid molecules [53,54] and also applied this theory to water [55]. In this theoretical framework of MMCT they applied tensorial formalism that allows the separation of translation and rotational degrees of freedom.…”

Section: Introductionmentioning

confidence: 99%

A mode-coupling theory analysis of the observed diffusion anomaly in aqueous polyatomic ions

Banerjee

Bagchi

2017

The Journal of Chemical Physics

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In contrast to simple monatomic alkali and halide ions, complex polyatomic ions such as nitrate, acetate, nitrite, and chlorate have not been studied in any great detail. Experiments have shown that diffusion of polyatomic ions exhibits many remarkable anomalies; notable among them is the fact that polyatomic ions with similar size show large difference in their diffusivity values. This fact has drawn relatively little interest in scientific discussions. We show here that a mode-coupling theory can provide a physically meaningful interpretation of the anomalous diffusivity of polyatomic ions in water, by including the contribution of rotational jumps on translational friction. The two systems discussed here, namely, aqueous nitrate ion and aqueous acetate ion, although have similar ionic radii, exhibit largely different diffusivity values due to the differences in the rate of their rotational jump motions. We have further verified the mode-coupling theory formalism by comparing it with experimental and simulation results that agree well with the theoretical prediction.

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“…These authors introduced an effective memory kernel (independent on α and α ′ ) and an effective microscopic frequency. Before we come to the dynamics let us shortly discuss the phase diagram for a glass transition which was already calculated [6,75]. Throughout the rest of this paper all the results are given in the q-frame.…”

Section: Dipolar Hard Sphere Liquidmentioning

confidence: 99%

“…The modification with respect to Refs. [6,75] of the q-discretization leads to a small quantitative change of the glass transition lines, but without changing the topology. Therefore we have calculated again non-ergodicity parameters…”

Section: Dipolar Hard Sphere Liquidmentioning

confidence: 99%

Microscopic dynamics of molecular liquids and glasses: Role of orientations and translation-rotation coupling

et al. 2001

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We investigate the dynamics of a fluid of dipolar hard spheres in its liquid and glassy phase, with emphasis on the microscopic time or frequency regime. This system shows rather different glass transition scenarios related to its rich equilibrium behavior which ranges from a simple hard sphere fluid to a long range ferroelectric orientational order. In the liquid phase close to the ideal glass transition line and in the glassy regime a medium range orientational order occurs leading to a softening of an orientational mode. To investigate the role of this mode we use the molecular mode-coupling equations to calculate the spectra φ ′′ lm (q, ω) and χ ′′ lm (q, ω). In the center of mass spectra φ ′′ 00 (q, ω) and χ ′′ 00 (q, ω) we found besides a high frequency peak at ω hf a peak at ωop, about one decade below ω hf . ωop has almost no q-dependence and exhibits an "isotope" effect ωop ∝ I −1/2 , with I the moment of inertia. We give evidence that the existence of this peak is related to the occurrence of the medium ranged orientational order. It is shown that some of these feature also exist for schematic mode coupling models. 61.25.Em, 64.70.Pf, 61.20.Lc

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Glass transition for dipolar hard spheres: A mode-coupling approach

Cited by 21 publications

References 13 publications

Dynamics of the rotational degrees of freedom in a supercooled liquid of diatomic molecules

Dynamics of the rotational degrees of freedom in a supercooled liquid of diatomic molecules

A mode-coupling theory analysis of the observed diffusion anomaly in aqueous polyatomic ions

Microscopic dynamics of molecular liquids and glasses: Role of orientations and translation-rotation coupling

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