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
TLDR
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
Citations
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Freezing of mixtures confined in silica nanopores: Experiment and molecular simulation
TL;DR: No sharp change in the properties of the confined mixture occurs upon melting, which suggests that the confined system does not crystallize, and the composition of the mixture is shifted, upon confinement, toward the component having the strongest wall/fluid attraction.
Journal ArticleDOI
Influence of surface interactions on the dynamics of the glass former ortho-terphenyl confined in nanoporous silica
C. Le Quellec,Gilberte Dosseh,Fabrice Audonnet,Nancy Brodie-Linder,Christiane Alba-Simionesco,W. Häussler,Bernhard Frick +6 more
TL;DR: In this paper, the dynamics of the glass forming ortho-terphenyl (oTP) confined in nanoporous nano-silica were investigated and it was shown that the glass transition temperature of the confined liquid has a nontrivial pore size dependence and is strongly affected by surface interactions.
Journal ArticleDOI
Propane-Water Mixtures Confined within Cylindrical Silica Nanopores: Structural and Dynamical Properties Probed by Molecular Dynamics.
TL;DR: Equilibrium molecular dynamics simulations are used to study fluid systems composed of propane and water, at different compositions, confined within cylindrical pores of diameter ∼16 Å carved out of amorphous silica, and found that the propane self-diffusion coefficient decreases with increasing water loading.
Journal ArticleDOI
Properties of Water Confined in Periodic Mesoporous Organosilicas: Nanoimprinting the Local Structure.
TL;DR: The molecular mobility of water confined in periodic mesoporous organosilicas (PMOs) is influenced by the polarity of the organic moiety, and Multidimensional solid-state NMR spectroscopy directly probes the spatial arrangement of water inside the pores.
Journal ArticleDOI
Sulfonic and Phosphonic Acid and Bifunctional Organic–Inorganic Hybrid Membranes and Their Proton Conduction Properties
Ozlem Sel,Thierry Azaïs,Manuel Maréchal,Gérard Gebel,Christel Laberty-Robert,Clément Sanchez +5 more
TL;DR: This work reports the synthesis of both sulfonic and phosphonic acid functionalized mesostructured silica networks into a poly(vinylidenefluoride-co-hexafluoropropylene) (poly(VDF- co-HFP) copolymer)Copolymer, a porous SiO(2) network with two different functions, embedded in a thermostable polymer matrix.
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.
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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.