Hard Disks Confined within a Narrow Channel

We employ inhomogeneous integral equation theory to investigate the equilibrium properties of hard disks confined to a channel of width <i>L</i> by hard parallel walls. If the channel width is narrowed below two disk diameters, then the system enters a quasi-one-dimensional regime for which the particles cannot move past each other. In the limit when <i>L</i> is equal to one particle diameter, the system reduces to the one-dimensional bulk along the center of the channel. We study first the dimensional crossover properties of the inhomogeneous Percus-Yevick (PY) integral equation as <i>L</i> is reduced and then investigate the behavior of a quasi one-dimensional system as the packing of the particles is increased for a fixed value of <i>L</i>. We find that the inhomogeneous PY equation is highly accurate for situations of quasi-one-dimensional confinement and that it predicts the onset of a structural transition to a zigzag state at higher packing. The excellent performance of this integral equation method and the ease with which it handles confinement-induced dimensional crossover is a consequence of the improved resolution which comes from treating explicitly the inhomogeneous two-body correlation functions.

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Publication Details

Journal
The Journal of Physical Chemistry B
Published
2026-02-23
DOI
https://doi.org/10.1021/acs.jpcb.6c00488
Primary Topic
Material Dynamics and Properties
Type
article
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article

Hard Disks Confined within a Narrow Channel

Emmanuel di Bernardo, S. M. Tschopp, J. M. Brader
The Journal of Physical Chemistry B
Material Dynamics and Properties
article

Hard Disks Confined within a Narrow Channel

Emmanuel di Bernardo, S. M. Tschopp, J. M. Brader
article en

Abstract

We employ inhomogeneous integral equation theory to investigate the equilibrium properties of hard disks confined to a channel of width <i>L</i> by hard parallel walls. If the channel width is narrowed below two disk diameters, then the system enters a quasi-one-dimensional regime for which the particles cannot move past each other. In the limit when <i>L</i> is equal to one particle diameter, the system reduces to the one-dimensional bulk along the center of the channel. We study first the dimensional crossover properties of the inhomogeneous Percus-Yevick (PY) integral equation as <i>L</i> is reduced and then investigate the behavior of a quasi one-dimensional system as the packing of the particles is increased for a fixed value of <i>L</i>. We find that the inhomogeneous PY equation is highly accurate for situations of quasi-one-dimensional confinement and that it predicts the onset of a structural transition to a zigzag state at higher packing. The excellent performance of this integral equation method and the ease with which it handles confinement-induced dimensional crossover is a consequence of the improved resolution which comes from treating explicitly the inhomogeneous two-body correlation functions.

The Journal of Physical Chemistry BVol. 130(9)
University of Fribourg (CH)
Sustainable cities and communities
Openalex Percentile: Top 48%
Material Dynamics and Properties
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