Homogeneous ice nucleation rate at negative pressures: The role of the density anomaly

Elise Rosky; Will Cantrell; Tianshu Li; Raymond A. Shaw

doi:10.1016/j.cplett.2021.139289

Homogeneous ice nucleation rate at negative pressures: The role of the density anomaly

Elise Rosky
, Will Cantrell
, Tianshu Li
, Raymond A. Shaw

Michigan Technological University
The George Washington University School of Engineering and Applied Science

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

Recent experiments suggest a role for pressure fluctuations in nucleation. Homogeneous ice nucleation rates for the ML-mW and mW water models are evaluated at pressures ranging from atmospheric to -1000 atm, using forward flux sampling and constant cooling simulations. Results indicate that the density difference Δν_ls between water and ice exhibited by these models plays a central role in controlling the change in nucleation rate with pressure. A linear function is found to be a reasonable approximation for lines of constant nucleation rate, which can be useful in making experimental predictions to advance the study of ice nucleation mechanisms.

Original language	English
Article number	139289
Journal	Chemical Physics Letters
Volume	789
DOIs	https://doi.org/10.1016/j.cplett.2021.139289
State	Published - Feb 2022
Externally published	Yes

Keywords

Homogeneous nucleation
Ice nucleation
Molecular dynamics
Pressure dependence of nucleation

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10.1016/j.cplett.2021.139289

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title = "Homogeneous ice nucleation rate at negative pressures: The role of the density anomaly",

abstract = "Recent experiments suggest a role for pressure fluctuations in nucleation. Homogeneous ice nucleation rates for the ML-mW and mW water models are evaluated at pressures ranging from atmospheric to -1000 atm, using forward flux sampling and constant cooling simulations. Results indicate that the density difference Δνls between water and ice exhibited by these models plays a central role in controlling the change in nucleation rate with pressure. A linear function is found to be a reasonable approximation for lines of constant nucleation rate, which can be useful in making experimental predictions to advance the study of ice nucleation mechanisms.",

keywords = "Homogeneous nucleation, Ice nucleation, Molecular dynamics, Pressure dependence of nucleation",

author = "Elise Rosky and Will Cantrell and Tianshu Li and Shaw, \{Raymond A.\}",

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year = "2022",

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doi = "10.1016/j.cplett.2021.139289",

language = "English",

volume = "789",

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T1 - Homogeneous ice nucleation rate at negative pressures

T2 - The role of the density anomaly

AU - Rosky, Elise

AU - Cantrell, Will

AU - Li, Tianshu

AU - Shaw, Raymond A.

PY - 2022/2

Y1 - 2022/2

N2 - Recent experiments suggest a role for pressure fluctuations in nucleation. Homogeneous ice nucleation rates for the ML-mW and mW water models are evaluated at pressures ranging from atmospheric to -1000 atm, using forward flux sampling and constant cooling simulations. Results indicate that the density difference Δνls between water and ice exhibited by these models plays a central role in controlling the change in nucleation rate with pressure. A linear function is found to be a reasonable approximation for lines of constant nucleation rate, which can be useful in making experimental predictions to advance the study of ice nucleation mechanisms.

AB - Recent experiments suggest a role for pressure fluctuations in nucleation. Homogeneous ice nucleation rates for the ML-mW and mW water models are evaluated at pressures ranging from atmospheric to -1000 atm, using forward flux sampling and constant cooling simulations. Results indicate that the density difference Δνls between water and ice exhibited by these models plays a central role in controlling the change in nucleation rate with pressure. A linear function is found to be a reasonable approximation for lines of constant nucleation rate, which can be useful in making experimental predictions to advance the study of ice nucleation mechanisms.

KW - Homogeneous nucleation

KW - Ice nucleation

KW - Molecular dynamics

KW - Pressure dependence of nucleation

UR - https://www.scopus.com/pages/publications/85122327912

U2 - 10.1016/j.cplett.2021.139289

DO - 10.1016/j.cplett.2021.139289

M3 - Article

AN - SCOPUS:85122327912

SN - 0009-2614

VL - 789

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 139289

ER -

Homogeneous ice nucleation rate at negative pressures: The role of the density anomaly

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Keywords

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