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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Inelastic neutron scattering from confined molecular oxygen
TL;DR: Inelastic neutron-scattering measurements were carried out on condensed bulk and confined molecular oxygen in this article, showing that the magnetic correlation function decay is unaffected by the finite crystal size in confinement.
Journal ArticleDOI
Phase behavior of dodecane–hexadecane mixtures in bulk and confined in SBA-15
TL;DR: In this article, the phase behavior of dodecane-hexadecane (n-C12H26, C16H34, C12-C16) binary mixtures in bulk and confined in SBA-15 (pore diameters 3.8, 9.5, and 17.2 nm) were investigated using differential scanning calorimetry.
Journal ArticleDOI
Dynamics and structure of poly(ethylene oxide) intercalated in the nanopores of resorcinol–formaldehyde resin nanoparticles
Fabienne Barroso-Bujans,Fabienne Barroso-Bujans,Silvina Cerveny,Pablo Palomino,Eduardo Enciso,Svemir Rudić,Felix Fernandez-Alonso,Felix Fernandez-Alonso,Angel Alegría,Juan Colmenero +9 more
TL;DR: In this paper, the authors show that the incorporation of high-molecular-weight poly(ethylene oxide) (PEO) in the nanopores of resorcinol-formaldehyde resin nanoparticles (RNPs) leads to the suppression of polymer crystallization, changes in the chain conformation, and a noticeable slowdown of the two dielectric relaxations that reflect the segmental and local PEO dynamics.
Journal ArticleDOI
Rheology of water in small nanotubes.
TL;DR: The results demonstrate that in strong confinement in nanotubes at temperatures significantly below and above bulk freezing temperature water behaves as a shear-thinning fluid at shear rates smaller than the inverse of the relaxation time in the confined medium.
Journal ArticleDOI
Dipole-dipole interactions in liquids entrapped in confined space
TL;DR: In this paper, it is shown that due to restricted motion of molecules the intramolecular interactions are not averaged to zero and contribute in NMR signals for nanopores with the characteristic size of the order of the molecule hydrodynamic radius.
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.