Isobaric-isothermal fluctuation theorem

Emil Mittag; Debra J. Searles; Denis J. Evans

doi:10.1063/1.1462043

Isobaric-isothermal fluctuation theorem

Emil Mittag^*, Debra J. Searles, Denis J. Evans

^*Corresponding author for this work

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

10 Citations (Scopus)

Abstract

The possibility of satisfying the fluctuation theorem (FT) under constant temperature and constant pressure conditions is shown. Furthermore, it is demonstrated that the SHREP potential is a useful model potential for isobaric simulations when using a Gaussian barostat multiplier in the equations of motion. The isothermal-isobaric FT shows that as the size of the system and/or the averaging time increases, the possibility that the Second Law of Thermodynamics will be obeyed increases exponentially.

Original language	English
Pages (from-to)	6875-6879
Number of pages	5
Journal	Journal of Chemical Physics
Volume	116
Issue number	16
DOIs	https://doi.org/10.1063/1.1462043
Publication status	Published - 22 Apr 2002

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title = "Isobaric-isothermal fluctuation theorem",

abstract = "The possibility of satisfying the fluctuation theorem (FT) under constant temperature and constant pressure conditions is shown. Furthermore, it is demonstrated that the SHREP potential is a useful model potential for isobaric simulations when using a Gaussian barostat multiplier in the equations of motion. The isothermal-isobaric FT shows that as the size of the system and/or the averaging time increases, the possibility that the Second Law of Thermodynamics will be obeyed increases exponentially.",

author = "Emil Mittag and Searles, \{Debra J.\} and Evans, \{Denis J.\}",

year = "2002",

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language = "English",

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journal = "Journal of Chemical Physics",

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T1 - Isobaric-isothermal fluctuation theorem

AU - Mittag, Emil

AU - Searles, Debra J.

AU - Evans, Denis J.

PY - 2002/4/22

Y1 - 2002/4/22

N2 - The possibility of satisfying the fluctuation theorem (FT) under constant temperature and constant pressure conditions is shown. Furthermore, it is demonstrated that the SHREP potential is a useful model potential for isobaric simulations when using a Gaussian barostat multiplier in the equations of motion. The isothermal-isobaric FT shows that as the size of the system and/or the averaging time increases, the possibility that the Second Law of Thermodynamics will be obeyed increases exponentially.

AB - The possibility of satisfying the fluctuation theorem (FT) under constant temperature and constant pressure conditions is shown. Furthermore, it is demonstrated that the SHREP potential is a useful model potential for isobaric simulations when using a Gaussian barostat multiplier in the equations of motion. The isothermal-isobaric FT shows that as the size of the system and/or the averaging time increases, the possibility that the Second Law of Thermodynamics will be obeyed increases exponentially.

UR - https://www.scopus.com/pages/publications/0037156071

U2 - 10.1063/1.1462043

DO - 10.1063/1.1462043

M3 - Article

SN - 0021-9606

VL - 116

SP - 6875

EP - 6879

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 16

ER -

Isobaric-isothermal fluctuation theorem

Abstract

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