Zobrazeno 1 - 10
of 512
pro vyhledávání: '"Abascal J"'
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
Publikováno v:
JACS, vol. 135 , p. 15008, (2013)
Among all the freezing transitions, that of water into ice is probably the most relevant to biology, physics, geology or atmospheric science. In this work we investigate homogeneous ice nucleation by means of computer simulations. We evaluate the siz
Externí odkaz:
http://arxiv.org/abs/1312.0822
Publikováno v:
Sensor Review, 2018, Vol. 39, Issue 2, pp. 257-268.
Externí odkaz:
http://www.emeraldinsight.com/doi/10.1108/SR-02-2018-0027
Publikováno v:
Journal of Physics: Condensed Matter 20, 153101 (2008)
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and Einstein
Externí odkaz:
http://arxiv.org/abs/0901.1823
Publikováno v:
Faraday Discussiosn, volume 141, 251-276, (2009)
The performance of several popular water models (TIP3P, TIP4P, TIP5P and TIP4P/2005) is analysed. For that purpose the predictions for ten different properties of water are investigated, namely: 1. vapour-liquid equilibria (VLE) and critical temperat
Externí odkaz:
http://arxiv.org/abs/0901.1803
Publikováno v:
Journal of Chemical Physics; 1/28/2022, Vol. 156 Issue 4, p1-19, 19p
Autor:
Elejoste, A., Mondragon, G., Osa Amilibia, Juan Luis, Arevalillo, A., Eceiza, A., Abascal, J. M., Butron, A., Peña Rodriguez, C.
The bamboo, a tubular geometry plant, it is a promising replacement for traditional synthetic materials in the construction sector. In addition, it is renewable and environmentally sustainable. However, in order to promote its use, mechanical and che
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::757d37310352e24e257c17bea364cd02
http://hdl.handle.net/10810/61650
http://hdl.handle.net/10810/61650
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