### Abstract

The dynamical transition between the anomalous single file diffusion of highly confined fluids and bulk normal diffusion can be described by a phenomenological model involving a particle hopping time τ _{hop}. We suggest a theoretical formalism that will be useful for the calculation of τ _{hop} for a variety of systems and test it using a simple model consisting of two hard disks confined to a rectangular box with hard walls. In the case where the particles are moving diffusively, we find the hopping time diverges as a power law in the threshold region with an exponent of -(3/2). Under conditions where the particles move inertially, transition state theory predicts a power law behavior with an exponent of -2. Molecular dynamics simulations confirm the transition state theory result for inertial dynamics, while Brownian dynamics simulations suggest the scaling exponent is highly sensitive to the details of the algorithm.

Original language | English (US) |
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Pages (from-to) | 10668-10673 |

Number of pages | 6 |

Journal | Journal of Chemical Physics |

Volume | 121 |

Issue number | 21 |

DOIs | |

State | Published - Dec 1 2004 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*Journal of Chemical Physics*,

*121*(21), 10668-10673. https://doi.org/10.1063/1.1811075

**Calculating the hopping times of confined fluids : Two hard disks in a box.** / Bowles, R. K.; Mon, K. K.; Percus, Jerome.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 121, no. 21, pp. 10668-10673. https://doi.org/10.1063/1.1811075

}

TY - JOUR

T1 - Calculating the hopping times of confined fluids

T2 - Two hard disks in a box

AU - Bowles, R. K.

AU - Mon, K. K.

AU - Percus, Jerome

PY - 2004/12/1

Y1 - 2004/12/1

N2 - The dynamical transition between the anomalous single file diffusion of highly confined fluids and bulk normal diffusion can be described by a phenomenological model involving a particle hopping time τ hop. We suggest a theoretical formalism that will be useful for the calculation of τ hop for a variety of systems and test it using a simple model consisting of two hard disks confined to a rectangular box with hard walls. In the case where the particles are moving diffusively, we find the hopping time diverges as a power law in the threshold region with an exponent of -(3/2). Under conditions where the particles move inertially, transition state theory predicts a power law behavior with an exponent of -2. Molecular dynamics simulations confirm the transition state theory result for inertial dynamics, while Brownian dynamics simulations suggest the scaling exponent is highly sensitive to the details of the algorithm.

AB - The dynamical transition between the anomalous single file diffusion of highly confined fluids and bulk normal diffusion can be described by a phenomenological model involving a particle hopping time τ hop. We suggest a theoretical formalism that will be useful for the calculation of τ hop for a variety of systems and test it using a simple model consisting of two hard disks confined to a rectangular box with hard walls. In the case where the particles are moving diffusively, we find the hopping time diverges as a power law in the threshold region with an exponent of -(3/2). Under conditions where the particles move inertially, transition state theory predicts a power law behavior with an exponent of -2. Molecular dynamics simulations confirm the transition state theory result for inertial dynamics, while Brownian dynamics simulations suggest the scaling exponent is highly sensitive to the details of the algorithm.

UR - http://www.scopus.com/inward/record.url?scp=10844287137&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=10844287137&partnerID=8YFLogxK

U2 - 10.1063/1.1811075

DO - 10.1063/1.1811075

M3 - Article

C2 - 15549951

AN - SCOPUS:10844287137

VL - 121

SP - 10668

EP - 10673

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 21

ER -