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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Capillary rise dynamics of liquid hydrocarbons in mesoporous silica as explored by gravimetry, optical and neutron imaging: Nano-rheology and determination of pore size distributions from the shape of imbibition fronts
Simon Gruener,Helen E. Hermes,Burkhard Schillinger,Stefan U. Egelhaaf,Patrick Huber,Patrick Huber +5 more
TL;DR: In this paper, the authors present combined gravimetrical, optical, and neutron imaging measurements of the capillarity-driven infiltration of mesoporous silica glass (Vycor) by hydrocarbons.
Journal ArticleDOI
A simple classical model for predicting onset crystallization temperatures on curved substrates and its implications for phase transitions in confined volumes
TL;DR: This work shows that for small confinement volumes, phase transition temperatures are determined by the scarcity of the crystallizing material, rather than the magnitude of the energy barrier, as the supply of molecules undergoing the phase transition can be depleted before a stable nucleus is attained.
Journal ArticleDOI
A thermodynamic limit of the melting/freezing processes of water under strongly hydrophobic nanoscopic confinement
Johnny Deschamps,Johnny Deschamps,Fabrice Audonnet,Nancy Brodie-Linder,Nancy Brodie-Linder,Markus Schoeffel,Christiane Alba-Simionesco +6 more
TL;DR: It is found that the liquid state persists down to temperatures much lower than in the bulk and in hydrophilic materials of comparable sizes, allowing us to define a thermodynamic limit for the melting/crystallization of water.
Journal ArticleDOI
Pre-activation of aerosol particles by ice preserved in pores
TL;DR: Pre-activation refers to the capability of particles or materials to nucleate ice at lower relative humidities or higher temperatures compared to their intrinsic ice nucleation efficiency after having experienced an ice-nucleation event or low temperature before as discussed by the authors.
Journal ArticleDOI
Ultrafast diffusion of Ionic Liquids Confined in Carbon Nanotubes
TL;DR: This work highlights a substantially enhanced diffusion of confined RTILs with an increase up to two orders of magnitude with respect to bulk-phase properties by means of molecular dynamics simulations.
References
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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.