Výsledky vyhledávání

Report

Three-phase equilibria of hydrates from computer simulation. I. Finite-size effects in the methane hydrate

Autor: Blazquez, S., Algaba, J., Míguez, J. M., Vega, C., Blas, F. J., Conde, M. M.

Publikováno v: J. Chem. Phys. 160, 164721 (2024)

Clathrate hydrates are vital in energy research and environmental applications. Understanding their stability is crucial for harnessing their potential. In this work, we employ direct coexistence simulations to study finite-size effects in the determ

Externí odkaz: http://arxiv.org/abs/2408.02098

Zobrazit plný text záznamu

Report

Three-phase equilibria of hydrates from computer simulation. II. Finite-size effects in the carbon dioxide hydrate

Autor: Algaba, J., Blazquez, S., Feria, E., Míguez, J. M., Conde, M. M., Blas, F. J.

Publikováno v: J. Chem. Phys. 160, 164722 (2024)

In this work, the effects of finite size on the determination of the three-phase coexistence temperature ($T_3$) of carbon dioxide (CO$_2$) hydrate have been studied by molecular dynamic simulations and using the direct coexistence technique. Accordi

Externí odkaz: http://arxiv.org/abs/2408.02069

Zobrazit plný text záznamu

Report

Three-phase equilibria of hydrates from computer simulation. III. Effect of dispersive interactions in the methane and carbon dioxide hydrates

Autor: Algaba, J., Blazquez, S., Míguez, J. M., Conde, M. M., Blas, F. J.

Publikováno v: J. Chem. Phys. 160, 164723 (2024)

In this work, the effect of the range of the dispersive interactions in the determination of the three-phase coexistence line of the CO$_2$ and CH$_4$ hydrates has been studied. In particular, the temperature ($T_3$) at which solid hydrate, water, an

Externí odkaz: http://arxiv.org/abs/2408.01819

Zobrazit plný text záznamu

Report

Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study

Autor: Blazquez, S., Vega, C., Conde, M. M.

Publikováno v: J.Mol.Liq. 383 122031 (2023)

Molecular dynamics simulations have been performed to determine the three-phase coexistence temperature for a methane hydrate system in equilibrium with a NaCl solution and a methane gas phase. The direct coexistence technique is used following two a

Externí odkaz: http://arxiv.org/abs/2401.15060

Zobrazit plný text záznamu

Report

Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces , One Property

Autor: Blazquez, S., Abascal, J. L. F., Lagerweij, J., Habibi, P., Dey, P., Vlugt, T. J. H., Moultos, O. A., Vega, C.

Publikováno v: J.Chem.Theo.Comput. , 19 , 5380 (2023)

In this work, we have computed electrical conductivities at ambient conditions of aqueous NaCl and KCl solutions by using the Einstein-Helfand equation. Common force fields (charge q = 1 e) do not reproduce the experimental values of electrical condu

Externí odkaz: http://arxiv.org/abs/2401.13149

Zobrazit plný text záznamu

Report

Conformal metrics with prescribed scalar and mean curvature

Autor: Cruz-Blázquez, S., Malchiodi, A., Ruiz, D.

We consider the case with boundary of the classical Kazdan-Warner problem in dimension greater or equal than three, i.e. the prescription of scalar and boundary mean curvatures via conformal deformations of the metric. We deal in particular with nega

Externí odkaz: http://arxiv.org/abs/2105.04185

Zobrazit plný text záznamu