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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Melting point depression of ionic liquids by their confinement in carbons of controlled mesoporosity
François Béguin,Vladimir Pavlenko,Vladimir Pavlenko,Patryk Przygocki,Mirosława Pawlyta,Paula Ratajczak +5 more
TL;DR: In this article, the effect of ionic liquids (ILs) confinement in the nanoporosity of carbons on their low temperature transitions has been studied by differential scanning calorimetry.
Journal ArticleDOI
On the orientation of N2 and CO2 molecules adsorbed in slit pore models with oxidised graphitic surface
TL;DR: In this paper, the authors report grand canonical Monte Carlo studies of nitrogen (77 K) and carbon dioxide (253 K) adsorbed in graphitic slit pores with surface oxygen functionalities.
Journal ArticleDOI
Green chemistry solutions for sol-gel micro-encapsulation of phase change materials for high-temperature thermal energy storage
Maria Dolores Romero-Sanchez,Radu-Robert Piticescu,Adrian Mihail Motoc,Francisca Arán-Aís,Albert Ioan Tudor +4 more
TL;DR: In this paper, microencapsulation of an inorganic salt has been carried out also using SiO2 instead of the conventional polymeric shells used for organic micro-encapsulations and not suitable for high temperature applications.
Journal ArticleDOI
Homogeneous Nucleation of Ice Confined in Hollow Silica Spheres.
TL;DR: The present findings shed new light on the interplay between homogeneous and heterogeneous nucleation of ice with possible implications in undercooled reactions and the storage of reactive or biologically active substances.
Journal ArticleDOI
Structure of water in mesoporous organosilica by calorimetry and inelastic neutron scattering
TL;DR: In this paper, the preparation of mesoporous organosilica samples with hydrophilic or hydrophobic organic functionality inside the silica channel was described, and the structure of water/ice in those porous silica samples have been investigated over a range temperatures by differential scanning calorimetry (DSC) and inelastic neutron scattering (INS).
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Journal ArticleDOI
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.
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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.