Microscopic pressure-cooker model for studying molecules in confinement

Ruben Santamaria; Ludwik Adamowicz; Hortensia Rosas-Acevedo

doi:10.1080/00268976.2014.968649

Microscopic pressure-cooker model for studying molecules in confinement

Ruben Santamaria, Ludwik Adamowicz, Hortensia Rosas-Acevedo

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7 Scopus citations

Abstract

A model for a system of a finite number of molecules in confinement is presented and expressions for determining the temperature, pressure, and volume of the system are derived. The present model is a generalisation of the Zwanzig-Langevin model because it includes pressure effects in the system. It also has general validity, preserves the ergodic hypothesis, and provides a formal framework for previous studies of hydrogen clusters in confinement. The application of the model is illustrated by an investigation of a set of prebiotic compounds exposed to varying pressure and temperature. The simulations performed within the model involve the use of a combination of molecular dynamics and density functional theory methods implemented on a computer system with a mixed CPU-GPU architecture.

Original language	English (US)
Pages (from-to)	671-682
Number of pages	12
Journal	Molecular Physics
Volume	113
Issue number	7
DOIs	https://doi.org/10.1080/00268976.2014.968649
State	Published - Apr 3 2015

Keywords

confined molecules
electronic structure
molecular dynamics
pressure and temperature effects
thermodynamic states

ASJC Scopus subject areas

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1080/00268976.2014.968649

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abstract = "A model for a system of a finite number of molecules in confinement is presented and expressions for determining the temperature, pressure, and volume of the system are derived. The present model is a generalisation of the Zwanzig-Langevin model because it includes pressure effects in the system. It also has general validity, preserves the ergodic hypothesis, and provides a formal framework for previous studies of hydrogen clusters in confinement. The application of the model is illustrated by an investigation of a set of prebiotic compounds exposed to varying pressure and temperature. The simulations performed within the model involve the use of a combination of molecular dynamics and density functional theory methods implemented on a computer system with a mixed CPU-GPU architecture.",

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AU - Santamaria, Ruben

AU - Adamowicz, Ludwik

AU - Rosas-Acevedo, Hortensia

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N2 - A model for a system of a finite number of molecules in confinement is presented and expressions for determining the temperature, pressure, and volume of the system are derived. The present model is a generalisation of the Zwanzig-Langevin model because it includes pressure effects in the system. It also has general validity, preserves the ergodic hypothesis, and provides a formal framework for previous studies of hydrogen clusters in confinement. The application of the model is illustrated by an investigation of a set of prebiotic compounds exposed to varying pressure and temperature. The simulations performed within the model involve the use of a combination of molecular dynamics and density functional theory methods implemented on a computer system with a mixed CPU-GPU architecture.

AB - A model for a system of a finite number of molecules in confinement is presented and expressions for determining the temperature, pressure, and volume of the system are derived. The present model is a generalisation of the Zwanzig-Langevin model because it includes pressure effects in the system. It also has general validity, preserves the ergodic hypothesis, and provides a formal framework for previous studies of hydrogen clusters in confinement. The application of the model is illustrated by an investigation of a set of prebiotic compounds exposed to varying pressure and temperature. The simulations performed within the model involve the use of a combination of molecular dynamics and density functional theory methods implemented on a computer system with a mixed CPU-GPU architecture.

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KW - pressure and temperature effects

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Microscopic pressure-cooker model for studying molecules in confinement

Abstract

Keywords

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