Search Results - "Aragones, J L"

What ice can teach us about water interactions: a critical comparison of the performance of different water models by Vega, C, Abascal, J L F, Conde, M M, Aragones, J L

“…The performance of several popular water models (TIP3P, TIP4P, TIP5P and TIP4P/2005) is analyzed. For that purpose the predictions for ten different properties…”
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Dielectric Constant of Ices and Water: A Lesson about Water Interactions by Aragones, J. L, MacDowell, L. G, Vega, C

“…In this paper, the dielectric constant has been evaluated for ices Ih, III, V, VI, and VII for several water models using two different methodologies. Using…”
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Elasticity-induced force reversal between active spinning particles in dense passive media by Aragones, J. L., Steimel, J. P., Alexander-Katz, A.

“…The self-organization of active particles is governed by their dynamic effective interactions. Such interactions are controlled by the medium in which such…”
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Phase diagram of water under an applied electric field by Aragones, J L, MacDowell, L G, Siepmann, J I, Vega, C

“…Simulations are used to investigate for the first time the anisotropy of the dielectric response and the effects of an applied electric field E(ex) on the…”
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Equation of State, Thermal Expansion Coefficient, and Isothermal Compressibility for Ices Ih, II, III, V, and VI, as Obtained from Computer Simulation by Noya, E. G., Menduiña, C., Aragones, J. L., Vega, C.

“…A relatively simple equation of state is proposed for several forms of ice, whose parameters have been fitted to the results of extensive computer simulations…”
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Anomalies in bulk supercooled water at negative pressure by Pallares, Gaël, El Mekki Azouzi, Mouna, González, Miguel A., Aragones, Juan L., Abascal, José L. F., Valeriani, Chantal, Caupin, Frédéric

“…Water anomalies still defy explanation. In the supercooled liquid, many quantities, for example heat capacity and isothermal compressibility [Formula], show a…”
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Elasticity Induced Force Reversal Between Active Spinning Particles in Dense Passive Media by Aragones, J. L, Steimel, J. P, Alexander-Katz, A

“…The self-organization of active particles is governed by their dynamic effective interactions. Such interactions are controlled by the medium in which such…”
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Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS by Aragones, J. L, Valeriani, C, Vega, C

“…J. Chem. Phys., 137, 146101 (2012) In this work the free energy of solid phases is computed for the Lennard-Jones potential and for a model of NaCl. The free…”
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Calculation of the melting point of alkali halides by means of computer simulations by Aragones, J. L, Sanz, E, Valeriani, C, Vega, C

“…Journal of Chemical physics, 137, 104507 (2012) In this manuscript we study the liquid-solid coexistence of NaCl-type alkali halides, described by interaction…”
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The phase diagram of water at high pressures as obtained by computer simulations of the TIP4P/2005 model: the appearance of a plastic crystal phase by Aragones, J. L, Conde, M. M, Noya, E. G, Vega, C

“…Physical Chemistry Chemical Physics, volume 11, 543-555, (2009) In this work the high pressure region of the phase diagram of water has been studied by…”
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What ice can teach us about water interactions: a critical comparison of the performance of different water models by Vega, C, Abascal, J. L. F, Conde, M. M, Aragones, J. L

“…Faraday Discussiosn, volume 141, 251-276, (2009) The performance of several popular water models (TIP3P, TIP4P, TIP5P and TIP4P/2005) is analysed. For that…”
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