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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Layering and phase transition of liquid aluminum confined by different substrates
TL;DR: In this paper, the role of pressure and temperature on the layering of nano-confined liquid aluminum is investigated, and the authors highlight the abnormal changes of potential energy and volume when the new layer forms, accompanying the distinctive changes of the average coordination number and diffusion coefficient.
Journal ArticleDOI
Electrowetting of Ionic Liquid on Graphite: Probing via in Situ Electrochemical X-ray Photoelectron Spectroscopy
TL;DR: Thin films of ionic liquid 1-ethyl-3-methylimidazolium bis(fluoromethylsulfonyl)imide ([EMIm][FSI] vapor-deposited on highly oriented pyrographite (HOPG) were studied by X-ray photoelectron spectroscopy and atomic force microscopy and revealed a reversible morphological transition.
Journal ArticleDOI
Enthalpic perspective on thermodynamic equilibrium of bulk and confined liquids: A review
TL;DR: In this paper, an integrative and instructive approach is closely followed in order to establish a network of information that can be used not only for comprehensively reviewing the existing state-of-the-art, but also for providing invaluable insight and constructive inputs for future studies to bridge the gaps in the field.
Journal ArticleDOI
Structural properties of liquids in extreme confinement.
Gerhard Jung,Thomas Franosch +1 more
TL;DR: In this article , the authors simulate a hard-sphere liquid in confined geometry where the separation of the two parallel, hard walls is smaller than two particle diameters, and analyze the behavior of structural and thermodynamic properties, such as inhomogeneous density profiles, structure factors, and compressibilities when approaching the two-dimensional limit.
Journal ArticleDOI
Structural quantities of quasi-two-dimensional fluids
TL;DR: In this paper, the transversal and lateral degrees of freedom of a 2D reference fluid are taken as a perturbation to an appropriate reference fluid, and a systematic expansion of the particle density for arbitrary $m is provided.
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.