Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations
In this work, we shall estimate via computer simulations the homogeneous nucleation rate for the methane hydrate at 400 bars for a supercooling of about 35 K. The TIP4P/ICE model and a Lennard-Jones center were used for water and methane, respectively. To estimate the nucleation rate, the seeding te...
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craippubl:10.1063/5.0132681 2024-05-19T07:44:00+00:00 Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations Grabowska, J. Blazquez, S. Sanz, E. Noya, E. G. Zeron, I. M. Algaba, J. Miguez, J. M. Blas, F. J. Vega, C. Ministerio de Educacion y Cultura RES Gdansk University of Technology Center of Informatics Tricity Academic Supercomputer and Network PL-Grid Infrastructure Ministerio de Ciencia and Innovacion Junta de Andalucia Universidad de Huelva 2023 http://dx.doi.org/10.1063/5.0132681 https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0132681/16794080/114505_1_online.pdf en eng AIP Publishing The Journal of Chemical Physics volume 158, issue 11 ISSN 0021-9606 1089-7690 journal-article 2023 craippubl https://doi.org/10.1063/5.0132681 2024-05-02T06:42:51Z In this work, we shall estimate via computer simulations the homogeneous nucleation rate for the methane hydrate at 400 bars for a supercooling of about 35 K. The TIP4P/ICE model and a Lennard-Jones center were used for water and methane, respectively. To estimate the nucleation rate, the seeding technique was employed. Clusters of the methane hydrate of different sizes were inserted into the aqueous phase of a two-phase gas–liquid equilibrium system at 260 K and 400 bars. Using these systems, we determined the size at which the cluster of the hydrate is critical (i.e., it has 50% probability of either growing or melting). Since nucleation rates estimated from the seeding technique are sensitive to the choice of the order parameter used to determine the size of the cluster of the solid, we considered several possibilities. We performed brute force simulations of an aqueous solution of methane in water in which the concentration of methane was several times higher than the equilibrium concentration (i.e., the solution was supersaturated). From brute force runs, we infer the value of the nucleation rate for this system rigorously. Subsequently, seeding runs were carried out for this system, and it was found that only two of the considered order parameters were able to reproduce the value of the nucleation rate obtained from brute force simulations. By using these two order parameters, we estimated the nucleation rate under experimental conditions (400 bars and 260 K) to be of the order of log10 (J/(m3 s)) = −7(5). Article in Journal/Newspaper Methane hydrate AIP Publishing The Journal of Chemical Physics 158 11 114505 |
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In this work, we shall estimate via computer simulations the homogeneous nucleation rate for the methane hydrate at 400 bars for a supercooling of about 35 K. The TIP4P/ICE model and a Lennard-Jones center were used for water and methane, respectively. To estimate the nucleation rate, the seeding technique was employed. Clusters of the methane hydrate of different sizes were inserted into the aqueous phase of a two-phase gas–liquid equilibrium system at 260 K and 400 bars. Using these systems, we determined the size at which the cluster of the hydrate is critical (i.e., it has 50% probability of either growing or melting). Since nucleation rates estimated from the seeding technique are sensitive to the choice of the order parameter used to determine the size of the cluster of the solid, we considered several possibilities. We performed brute force simulations of an aqueous solution of methane in water in which the concentration of methane was several times higher than the equilibrium concentration (i.e., the solution was supersaturated). From brute force runs, we infer the value of the nucleation rate for this system rigorously. Subsequently, seeding runs were carried out for this system, and it was found that only two of the considered order parameters were able to reproduce the value of the nucleation rate obtained from brute force simulations. By using these two order parameters, we estimated the nucleation rate under experimental conditions (400 bars and 260 K) to be of the order of log10 (J/(m3 s)) = −7(5). |
author2 |
Ministerio de Educacion y Cultura RES Gdansk University of Technology Center of Informatics Tricity Academic Supercomputer and Network PL-Grid Infrastructure Ministerio de Ciencia and Innovacion Junta de Andalucia Universidad de Huelva |
format |
Article in Journal/Newspaper |
author |
Grabowska, J. Blazquez, S. Sanz, E. Noya, E. G. Zeron, I. M. Algaba, J. Miguez, J. M. Blas, F. J. Vega, C. |
spellingShingle |
Grabowska, J. Blazquez, S. Sanz, E. Noya, E. G. Zeron, I. M. Algaba, J. Miguez, J. M. Blas, F. J. Vega, C. Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations |
author_facet |
Grabowska, J. Blazquez, S. Sanz, E. Noya, E. G. Zeron, I. M. Algaba, J. Miguez, J. M. Blas, F. J. Vega, C. |
author_sort |
Grabowska, J. |
title |
Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations |
title_short |
Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations |
title_full |
Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations |
title_fullStr |
Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations |
title_full_unstemmed |
Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations |
title_sort |
homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations |
publisher |
AIP Publishing |
publishDate |
2023 |
url |
http://dx.doi.org/10.1063/5.0132681 https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0132681/16794080/114505_1_online.pdf |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_source |
The Journal of Chemical Physics volume 158, issue 11 ISSN 0021-9606 1089-7690 |
op_doi |
https://doi.org/10.1063/5.0132681 |
container_title |
The Journal of Chemical Physics |
container_volume |
158 |
container_issue |
11 |
container_start_page |
114505 |
_version_ |
1799483764592607232 |