Weak scaling of the contact distance between two fluctuating interfaces with system size

Moritz, Clemens; Sega, Marcello; Innerbichler, Max; Geissler, Phillip L.; Dellago, Christoph

doi:10.1103/physreve.102.062801

Cited by 4 publications

(4 citation statements)

References 65 publications

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“…Increasing this distance considerably, however, comes at great computational cost for two reasons: first, the contact distance scales logarithmically with the size of the simulation box. 71 Second, increasing the size of the simulation box slows down the diffusion of the two interfaces, which, in turn, sharply increases the length of the required trajectories. The system size with interface areas of 23.3 × 22.0 Å 2 was chosen as a compromise between maximizing the contact distance between the two interfaces and minimizing the simulation time required to obtain trajectories.…”

Section: Slab-geometry Trajectoriesmentioning

confidence: 99%

The microscopic mechanism of bulk melting of ice

Moritz

Geissler

Dellago

2021

The Journal of Chemical Physics

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We study the initial stages of homogeneous melting of a hexagonal ice crystal at coexistence and at moderate superheating. Our trajectorybased computer simulation approach provides a comprehensive picture of the events that lead to melting, from the initial accumulation of 5+7 defects, via the formation of L-D and interstitial-vacancy pairs, to the formation of a liquid nucleus. Of the different types of defects that we observe to be involved in melting, a particular kind of 5+7 type defect (type 5) plays a prominent role as it often forms prior to the formation of the initial liquid nucleus and close to the site where the nucleus forms. Hence, like other solids, ice homogeneously melts via the prior accumulation of defects.

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Section: Slab-geometry Trajectoriesmentioning

confidence: 99%

The microscopic mechanism of bulk melting of ice

Moritz

Geissler

Dellago

2021

The Journal of Chemical Physics

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“…A larger simulation cell would yield a larger, and more realistic, contact distance. Increasing this distance considerably, however, comes at great computational cost, for two reasons: first, the contact distance scales logarithmically with the size of the simulation box 70 . Secondly, increasing the size of the simulation box slows down the diffusion of the two interfaces which in turn sharply increases the length of the required trajectories.…”

Section: Slab-geometry Trajectoriesmentioning

confidence: 99%

The microscopic mechanism of bulk melting of ice

Moritz,

Geissler,

Dellago

2021

Preprint

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We study the initial stages of homogeneous melting of a hexagonal ice crystal at coexistence and at moderate superheating. Our trajectory-based computer simulation approach provides a comprehensive picture of the events that lead to melting; from the initial accumulation of 5+7 defects, via the formation of L-D and interstitial-vacancy pairs, to the formation of a liquid nucleus. Of the different types of defects that we observe to be involved in melting, a particular kind of 5+7 type defect (type 5) plays a prominent role as it often forms prior to the formation of the initial liquid nucleus and close to the site where the nucleus forms. Hence, like other solids, ice homogeneously melts via the prior accumulation of defects.

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“…Morizt et al studied how the minimal distance leading to contact between two fluctuating surfaces evolves with the system size. 9 In the case of thin films, Sheludko and Vrij discussed two opposite effects of thickness fluctuations promoted by thermal or mechanical perturbations. The increase of the surface and the curvature leads to a decrease of the local capillary pressure, while the modifications of the local thickness affect the disjunction pressure.…”

Section: ■ Introductionmentioning

confidence: 99%

“…However, the rupture mechanism (and thus the moment at which the droplets in close contact actually start to merge) is, to date, still difficult to predict. Morizt et al studied how the minimal distance leading to contact between two fluctuating surfaces evolves with the system size . In the case of thin films, Sheludko and Vrij discussed two opposite effects of thickness fluctuations promoted by thermal or mechanical perturbations.…”

Section: Introductionmentioning

confidence: 99%

Coalescence Initiation in Liquid–Liquid Systems: A Stochastic Model

Hilaire,

Siboulet,

Charton

et al. 2023

Langmuir

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Coalescence is a complex phenomenon leading to the merging of deformable particles of fluid. The complexity stems largely from the simultaneous occurrence of phenomena of a different nature (hydrodynamic, electrostatic, physicochemical) acting at different scales. The stochastic effects controlling the formation of the liquid bridge between two droplets of the same liquid, immersed in another nonmiscible liquid, are studied through a series of molecular dynamics simulations. The case of heptane droplets in water, relevant to solvent extraction, a key process of the circular economy, is considered. From this series of simulations, we have confirmed that the probability function of coalescence of two identical droplets in contact follows a Poisson distribution. We moreover propose a criterion for the initiation of coalescence based on nucleation theory. A complete description of the stochastic initiation of coalescence is hence provided, opening many perspectives for the simulation of coalescence in continuous approaches used in fluid mechanics and chemical engineering. The methodology can be generalized to droplets of different size and composition, immersed in gas, or to bubbles, i.e., to other physical problems whose kinetics is influenced by the molecular scale.

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Weak scaling of the contact distance between two fluctuating interfaces with system size

Cited by 4 publications

References 65 publications

The microscopic mechanism of bulk melting of ice

The microscopic mechanism of bulk melting of ice

The microscopic mechanism of bulk melting of ice

Coalescence Initiation in Liquid–Liquid Systems: A Stochastic Model

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