Zobrazeno 1 - 10
of 86
pro vyhledávání: '"Noya, E. G."'
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
Two different Reverse Monte Carlo strategies, 'RMC++' and 'RMCPOW', have been compared for determining the microscopic structure of some liquid and amorphous solid systems on the basis of neutron diffraction measurements. The first, '$g(r)$ route', e
Externí odkaz:
http://arxiv.org/abs/1501.06335
Autor:
Grabowska, J., Blazquez, S., Sanz, E., Noya, E. G., Zeron, I. M., Algaba, J., Miguez, J. M., Blas, F. J., Vega, C.
Publikováno v:
Journal of Chemical Physics; 3/21/2023, Vol. 158 Issue 11, p1-18, 18p
An extension of the well established Reverse Monte Carlo (RMC) method for modeling systems under close confinement has been developed. The method overcomes limitations induced by close confinement in systems such as fluids adsorbed in microporous mat
Externí odkaz:
http://arxiv.org/abs/1310.3738
The phase diagram of a simple model with two patches of type A and ten patches of type B (2A10B) on the face centred cubic lattice has been calculated by simulations and theory. Assuming that there is no interaction between the B patches the behavior
Externí odkaz:
http://arxiv.org/abs/1211.6864
We study the ordered equilibrium structures of patchy particles where the patches are located on the surface of the colloid such that they form a regular tetrahedron. Using optimization techniques based on ideas of evolutionary algorithms we identify
Externí odkaz:
http://arxiv.org/abs/1205.5232
The rapid progress in precisely designing the surface decoration of patchy colloidal particles offers a new, yet unexperienced freedom to create building entities for larger, more complex structures in soft matter systems. However, it is extremely di
Externí odkaz:
http://arxiv.org/abs/1201.3259
Publikováno v:
J. Chem. Phys. 129 104704 (2008)
The recently proposed Einstein molecule approach is extended to compute the free energy of molecular solids. This method is a variant of the Einstein crystal method of Frenkel and Ladd[J. Chem. Phys. 81,3188 (1984)]. In order to show its applicabilit
Externí odkaz:
http://arxiv.org/abs/0901.1856
Publikováno v:
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 computer simulation by using the TIP4P/2005 model of water. Free energy calculations were performed for ices VII and VIII and for the fluid phase to determine the
Externí odkaz:
http://arxiv.org/abs/0901.1828
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