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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Thermal properties of nano-sized polyethylene glycol confined in silica gels for latent heat storage
TL;DR: In this article, polyethylene glycols (PEG, average molecular weight 2000, and 10,000) are embedded in silica gels (SG) with pore diameters of d ǫ = 10-200nm.
Journal ArticleDOI
Effect of confinement on the fluid properties of ammonia in mesopores of MCM-41 and SBA-15.
TL;DR: The effect of pore size on capillary condensation and solid-liquid phase changes of ammonia in MCM-41 and SBA-15 was studied by adsorption and FTIR measurements of condensed phases at low temperatures, suggesting that this is a universal phenomenon among fluids in mesopores.
Journal ArticleDOI
Mesoporous hydroxyapatite by hard templating of silica and carbon foams for protein release
TL;DR: In this paper, the synthesis of mesoporous hydroxapatite Ca10(PO4)6(OH)2 (HA) from a silica foam template is presented.
Journal ArticleDOI
Interfacial anisotropy in the transport of liquid crystals confined between flat, structureless walls: a molecular dynamics simulation approach.
Toshiki Mima,Kenji Yasuoka +1 more
TL;DR: It is concluded that the flat, structureless wall not only prevents ellipsoids from diffusing and rotating in the plane perpendicular to the walls, but also stimulates them to diffuse and rotate in the Plane parallel to the Walls.
Journal ArticleDOI
Effect of Surface Modification on the Glass Transition Dynamics of Highly Polar Molecular Liquid S-Methoxy-PC Confined in Anodic Aluminum Oxide Nanopores
TL;DR: In this article, surface and confinement effects for highly polar glass-forming liquid S-Methoxy-PC constrained within anodic aluminum oxide membranes of different pore sizes were studied and the inner surface of the pores was modified either by silanization or atomic layer deposition (ALD) coatings.
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.