Out-of-equilibrium one-dimensional disordered dipole chain

Dolgikh, A. V.; Kosov, Daniel S.

doi:10.1103/physreve.88.012118

Cited by 4 publications

(3 citation statements)

References 52 publications

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“…11 Related effects had been observed in early experiments by Lehman, shortly after the discovery of liquid crystals (LC), who showed that the average molecular orientation of the anisotropic LC can be modified by applying a thermal gradient. 12 It has also been shown very recently that thermal gradients induce long-range order in onedimensional dipole chains, 13 a result that is consistent with the theory and simulations discussed in ref 11. In the particular case of water, a highly polar fluid, it was demonstrated that the reorientation leads to an electrostatic field, which scales with the magnitude of the thermal gradient. A nonequilibrium analysis of this problem shows that the field varies linearly with the thermal gradient and inversely with temperature and also depends on the polarity of the liquid through the dielectric permittivity and the so-called phenomenological coefficients, which measure the dipole moment correlation time of the sample and the coupling between the heat flux and the polarization.…”

Section: Introductionsupporting

confidence: 80%

“…Related effects had been observed in early experiments by Lehman, shortly after the discovery of liquid crystals (LC), who showed that the average molecular orientation of the anisotropic LC can be modified by applying a thermal gradient . It has also been shown very recently that thermal gradients induce long-range order in one-dimensional dipole chains, a result that is consistent with the theory and simulations discussed in ref . In the particular case of water, a highly polar fluid, it was demonstrated that the reorientation leads to an electrostatic field, which scales with the magnitude of the thermal gradient.…”

Section: Introductionsupporting

confidence: 72%

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Enhancement of the Thermal Polarization of Water via Heat Flux and Dipole Moment Dynamic Correlations

2013

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It has been recently shown that liquid water polarizes as a response to a temperature gradient. This polarization effect can be significant for temperature gradients that can be achieved at micro and nanoscales. In this paper we investigate the dependence of the polarization response of liquid and supercritical water at different thermodynamic conditions using both equilibrium and nonequilibrium molecular dynamics simulations for the extended point charge water model. We find that the thermal polarization features a nonmonotonic behavior with temperature, reaching a maximum response at specific thermodynamic states. We show that the thermal polarization is maximized when the density of states of the heat flux and dipole moment correlation functions feature the strongest overlap. The librational modes of water are shown to play an important role in determining this behavior as well as the heat transport mechanism in water. The librational frequencies show a significant dependence with temperature and pressure. This dependence provides a microscopic mechanism to explain the observed maximization of the thermal-polarization effect. Our work provides new microscopic insights on the mechanism determining the orientation of polar fluids under thermal gradients, as well as new strategies to maximize their orientation by manipulating the dynamic correlations between the heat flux and the sample dipole moment.

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Section: Introductionsupporting

confidence: 80%

Section: Introductionsupporting

confidence: 72%

Enhancement of the Thermal Polarization of Water via Heat Flux and Dipole Moment Dynamic Correlations

2013

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“…A lattice chain of dipoles which interact and rotate is known in context of other studies, see, e.g., Ref. [29].…”

Section: Lattice Model Which Accounts For Interactions and Rotations ...mentioning

confidence: 99%

Towards a quasiphase transition in the single-file chain of water molecules: Simple lattice model

Druchok¹,

Krasnov²,

Krokhmalskii³

et al. 2023

Preprint

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Recently, X. Ma et al. [Phys. Rev. Lett. 118, 027402 (2017)] have suggested that water molecules encapsulated in (6,5) single-wall carbon nanotube experience a temperature-induced quasiphase transition around 150 K interpreted as changes in the water dipoles orientation. We discuss further this temperature-driven quasiphase transition performing quantum chemical calculations and molecular dynamics simulations and, most importantly, suggesting a simple lattice model to reproduce the properties of the one-dimensionally confined finite arrays of water molecules. The lattice model takes into account not only the short-range and long-range interactions but also the rotations in a narrow tube and the both ingredients provide an explanation for a temperature-driven orientational ordering of the water molecules, which persists within a relatively wide temperature range.

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Toward a quasiphase transition in the single-file chain of water molecules: Simple lattice model

Druchok

Krasnov

Krokhmalskii

et al. 2023

The Journal of Chemical Physics

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Recently, X.Ma et al. [Phys. Rev. Lett. {\bf 118}, 027402 (2017)] have suggested that water molecules encapsulated in (6,5) single-wall carbon nanotube experience a temperature-induced quasiphase transition around 150 K interpreted as changes in the water dipoles orientation. We discuss further this temperature-driven quasiphase transition performing quantum chemical calculations and molecular dynamics simulations and, most importantly, suggesting a simple lattice model to reproduce the properties of the one-dimensionally confined finite arrays of water molecules. The lattice model takes into account not only the short-range and long-range interactions but also the rotations in a narrow tube and the both ingredients provide an explanation for a temperature-driven orientational ordering of the water molecules, which persists within a relatively wide temperature range.

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Out-of-equilibrium one-dimensional disordered dipole chain

Cited by 4 publications

References 52 publications

Enhancement of the Thermal Polarization of Water via Heat Flux and Dipole Moment Dynamic Correlations

Enhancement of the Thermal Polarization of Water via Heat Flux and Dipole Moment Dynamic Correlations

Towards a quasiphase transition in the single-file chain of water molecules: Simple lattice model

Toward a quasiphase transition in the single-file chain of water molecules: Simple lattice model

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