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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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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Cluster crystals in confinement
TL;DR: Moreno et al. as mentioned in this paper used density functional theory and computer simulations to study the behavior of a system of particles that repel each other with a exp(−r8)-potential under planar confinement.
Journal ArticleDOI
Molecular dynamics of a short range ordered smectic phase nanoconfined into porous silicon
Régis Guégan,Denis Morineau,Ronan Lefort,Alain Moréac,Wilfried Béziel,Mohammed Guendouz,Jean-Marc Zanotti,Bernhard Frick +7 more
TL;DR: Temperature fixed window scans reveal a continuous glasslike reduction of the molecular dynamics of the confined liquid and SRS phases on cooling down to 250 K, where a solidlike behavior is finally reached by a two-step crystallization process.
Journal ArticleDOI
Freezing of fluids confined between mica surfaces.
K. G. Ayappa,Ratan K. Mishra +1 more
TL;DR: The extent of freezing and the square-to-triangular lattice transition was found to be sensitive to the presence of potassium as well as the thermodynamic conditions of the bulk fluid.
Journal ArticleDOI
Adsorption, structure and dynamics of fluids in ordered and disordered models of porous carbons
TL;DR: In this paper, the authors used the Grand Canonical Monte Carlo and Molecular Dynamics simulations to investigate the adsorption and dynamics of argon in ordered and disordered models of porous carbons.
Journal ArticleDOI
Diverting phase transition of high-melting-point stearic acid to room temperature by microencapsulation in boehmite
TL;DR: In this paper, a microemulsion with metastable interface is adopted for in situ synthesis of sphere-like structure stearic acid (SA)@boehmite (γ-AlOOH) microcapsules.
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.