A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems

In this article we introduce a simple grand canonical screening (GCS) approach to accurately compute vapor pressures from molecular dynamics or Monte Carlo simulations. This procedure entails a screening of chemical potentials using a conventional grand canonical scheme, and therefore it is straight...

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Autor principal:	Molinero, Valeria Paula
Publicado:	2014
Materias:	Molecular dynamics Monte Carlo methods Quantum theory Statistical mechanics Thermodynamics Vapor pressure Coarse-grained Finite-size systems Gibbs ensemble Grand canonical Kelvin equation Nanodroplet Water modeling Hydrostatic pressure
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v140_n6_p_Factorovich http://hdl.handle.net/20.500.12110/paper_00219606_v140_n6_p_Factorovich
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_00219606_v140_n6_p_Factorovich
record_format	dspace
spelling	paper:paper_00219606_v140_n6_p_Factorovich2023-06-08T14:44:25Z A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems Molinero, Valeria Paula Molecular dynamics Monte Carlo methods Quantum theory Statistical mechanics Thermodynamics Vapor pressure Coarse-grained Finite-size systems Gibbs ensemble Grand canonical Kelvin equation Nanodroplet Water modeling Hydrostatic pressure In this article we introduce a simple grand canonical screening (GCS) approach to accurately compute vapor pressures from molecular dynamics or Monte Carlo simulations. This procedure entails a screening of chemical potentials using a conventional grand canonical scheme, and therefore it is straightforward to implement for any kind of interface. The scheme is validated against data obtained from Gibbs ensemble simulations for water and argon. Then, it is applied to obtain the vapor pressure of the coarse-grained mW water model, and it is shown that the computed value is in excellent accord with the one formally deduced using statistical thermodynamics arguments. Finally, this methodology is used to calculate the vapor pressure of a water nanodroplet of 94 molecules. Interestingly, the result is in perfect agreement with the one predicted by the Kelvin equation for a homogeneous droplet of that size. © 2014 AIP Publishing LLC. Fil:Molinero, V. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2014 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v140_n6_p_Factorovich http://hdl.handle.net/20.500.12110/paper_00219606_v140_n6_p_Factorovich
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Molecular dynamics Monte Carlo methods Quantum theory Statistical mechanics Thermodynamics Vapor pressure Coarse-grained Finite-size systems Gibbs ensemble Grand canonical Kelvin equation Nanodroplet Water modeling Hydrostatic pressure
spellingShingle	Molecular dynamics Monte Carlo methods Quantum theory Statistical mechanics Thermodynamics Vapor pressure Coarse-grained Finite-size systems Gibbs ensemble Grand canonical Kelvin equation Nanodroplet Water modeling Hydrostatic pressure Molinero, Valeria Paula A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems
topic_facet	Molecular dynamics Monte Carlo methods Quantum theory Statistical mechanics Thermodynamics Vapor pressure Coarse-grained Finite-size systems Gibbs ensemble Grand canonical Kelvin equation Nanodroplet Water modeling Hydrostatic pressure
description	In this article we introduce a simple grand canonical screening (GCS) approach to accurately compute vapor pressures from molecular dynamics or Monte Carlo simulations. This procedure entails a screening of chemical potentials using a conventional grand canonical scheme, and therefore it is straightforward to implement for any kind of interface. The scheme is validated against data obtained from Gibbs ensemble simulations for water and argon. Then, it is applied to obtain the vapor pressure of the coarse-grained mW water model, and it is shown that the computed value is in excellent accord with the one formally deduced using statistical thermodynamics arguments. Finally, this methodology is used to calculate the vapor pressure of a water nanodroplet of 94 molecules. Interestingly, the result is in perfect agreement with the one predicted by the Kelvin equation for a homogeneous droplet of that size. © 2014 AIP Publishing LLC.
author	Molinero, Valeria Paula
author_facet	Molinero, Valeria Paula
author_sort	Molinero, Valeria Paula
title	A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems
title_short	A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems
title_full	A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems
title_fullStr	A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems
title_full_unstemmed	A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems
title_sort	simple grand canonical approach to compute the vapor pressure of bulk and finite size systems
publishDate	2014
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v140_n6_p_Factorovich http://hdl.handle.net/20.500.12110/paper_00219606_v140_n6_p_Factorovich
work_keys_str_mv	AT molinerovaleriapaula asimplegrandcanonicalapproachtocomputethevaporpressureofbulkandfinitesizesystems AT molinerovaleriapaula simplegrandcanonicalapproachtocomputethevaporpressureofbulkandfinitesizesystems
_version_	1768541877252915200

A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems

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