Zobrazeno 1 - 10
of 1 408
pro vyhledávání: '"VEGA, C. A."'
Chiral quantum optics is a growing field of research where light-matter interactions become asymmetrically dependent on momentum and spin, offering novel control over photonic and electronic degrees of freedom. Recently, the platforms for investigati
Externí odkaz:
http://arxiv.org/abs/2411.06495
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
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
Publikováno v:
J.Chem.Phys., 151 , 134504 , (2019)
In this work, a force field for several ions in water is proposed. In particular, we consider the cations Li$^+$ , Na$^+$ , K$^+$, Mg$^{2+}$, Ca$^{2+}$ and the anions Cl$^-$, and SO$_4^{2-}$ . These ions were selected as they appear in the compositio
Externí odkaz:
http://arxiv.org/abs/2401.13164
Publikováno v:
J.Chem.Theory Comput., 17 , 1715 ,(2021)
Many important processes affecting the Earth's climate are determined by the physical properties of seawater. Desalination of seawater is a significant source of drinking wate.Since the physical properties of seawater governing these processes depend
Externí odkaz:
http://arxiv.org/abs/2401.13158
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
Autor:
de Hijes, P. Montero, Shi, K., Noya, E. G., Santiso, E. E., Gubbins, K. E., Sanz, E., Vega, C.
Publikováno v:
J. Chem. Phys. 153, 191102 (2020)
The application of the Young-Laplace equation to a solid-liquid interface is considered. Computer simulations show that the pressure inside a solid cluster of hard spheres is smaller than the external pressure of the liquid (both for small and large
Externí odkaz:
http://arxiv.org/abs/2401.12606
Despite the importance of ice nucleation, this process has been barely explored at negative pressures. Here, we study homogeneous ice nucleation in stretched water by means of Molecular Dynamics Seeding simulations using the TIP4P/Ice model. We obser
Externí odkaz:
http://arxiv.org/abs/2301.00178
Publikováno v:
Journal of Chemical Physics; 7/28/2024, Vol. 161 Issue 4, p1-5, 5p
Publikováno v:
Journal of Chemical Physics; 7/28/2024, Vol. 161 Issue 4, p1-16, 16p