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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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v140_n6_p_Factorovich |
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todo:paper_00219606_v140_n6_p_Factorovich2023-10-03T14:24:33Z A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems Factorovich, M.H. Molinero, V. Scherlis, D.A. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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 Factorovich, M.H. Molinero, V. Scherlis, D.A. 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. |
| format |
JOUR |
| author |
Factorovich, M.H. Molinero, V. Scherlis, D.A. |
| author_facet |
Factorovich, M.H. Molinero, V. Scherlis, D.A. |
| author_sort |
Factorovich, M.H. |
| 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 |
| url |
http://hdl.handle.net/20.500.12110/paper_00219606_v140_n6_p_Factorovich |
| work_keys_str_mv |
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| _version_ |
1782024154729414656 |