Journal ArticleDOI
Effects of confinement on freezing and melting.
Christiane Alba-Simionesco,Benoit Coasne,Gilberte Dosseh,G. Dudziak,Keith E. Gubbins,Ravi Radhakrishnan,Malgorzata Sliwinska-Bartkowiak +6 more
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Both simple and more complex adsorbates that are confined in various environments (slit or cylindrical pores and also disordered porous materials) are considered and how confinement affects the glass transition is addressed.Abstract:
We present a review of experimental, theoretical, and molecular simulation studies of confinement effects on freezing and melting We consider both simple and more complex adsorbates that are confined in various environments (slit or cylindrical pores and also disordered porous materials) The most commonly used molecular simulation, theoretical and experimental methods are first presented We also provide a brief description of the most widely used porous materials The current state of knowledge on the effects of confinement on structure and freezing temperature, and the appearance of new surface-driven and confinement-driven phases are then discussed We also address how confinement affects the glass transitionread more
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Journal ArticleDOI
Compressibility of a Simple Fluid in Cylindrical Confinement: Molecular Simulation and Equation of State Modeling
TL;DR: In this paper, it was shown that the isothermal compressivity of nanoporous materials exhibits thermodynamic properties that differ from the same fluid in bulk, and it was suggested that nanoporous fluids exhibit different properties from the bulk fluid.
Journal ArticleDOI
Salty Water in KOH-Doped Hexagonal Ice: a Proton and Deuteron NMR Study
TL;DR: Using spin-lattice relaxometry as well as static field gradient diffusometry, it was found that a liquid-like phase coexists with the crystal down to below 200 K, where ionic dopants are expelled from the crystalline phase and form a KOH-enriched aqueous solution probably inclusions within the ice crystal.
Journal ArticleDOI
On the issue of textured crystallization of Ba(NO3)2 in mesoporous SiO2: Raman spectroscopy and lattice dynamics analysis.
Ya. Shchur,GL Guillermo Beltramo,A. Andrushchak,Svetlana Vitusevich,Patrick Huber,Volodymyr Adamiv,I.M. Teslyuk,Nazarii Boichuk,Andriy V. Kityk +8 more
TL;DR: The lattice dynamics of preferentially aligned nanocrystals formed upon drying of aqueous Ba(NO3)2 solutions in a mesoporous silica glass traversed by tubular pores of approximately 12 nm are explored by Raman scattering as mentioned in this paper .
Journal ArticleDOI
Vibrational features of confined water in nanoporous TiO 2 by Raman spectra
TL;DR: In this paper, the Ramaman spectra of confined water adsorbed in nanoporous TiO2 were obtained in experiment and the results indicated that the symmetric vibrational mode of water molecule is destroyed when relative humidity decreases.
Dissertation
Etude des effets de confinement dans la silice mésoporeuse et dans certaines nanostructures carbonées.
TL;DR: In this article, l'effet de la taille des pores de la silice mesoporeuse sur the temperature de transition of phase solide-solide d'un semi-conducteur aux proprietes de magnetoresistance exacerbees dans des conditions non-stœchiometriques, le seleniure d'argent.
References
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Helical microtubules of graphitic carbon
TL;DR: Iijima et al. as mentioned in this paper reported the preparation of a new type of finite carbon structure consisting of needle-like tubes, which were produced using an arc-discharge evaporation method similar to that used for fullerene synthesis.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Journal ArticleDOI
Equation of state calculations by fast computing machines
TL;DR: In this article, a modified Monte Carlo integration over configuration space is used to investigate the properties of a two-dimensional rigid-sphere system with a set of interacting individual molecules, and the results are compared to free volume equations of state and a four-term virial coefficient expansion.
Book
Computer Simulation of Liquids
Michael P. Allen,D. J. Tildesley +1 more
TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.