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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Confinement Effect of Graphene Interface on Phase Transition of n-Eicosane: Molecular Dynamics Simulations.
TL;DR: It is found that the graphene interface makes the phase transition temperature of n-eicosane increase, under the initial slit widths of 1.5-5.3 nm, and the relationship between the dimensionless phase transition point and slit width is discussed.
Journal ArticleDOI
Cavity Formation in Confined Growing Crystals.
TL;DR: In this paper, a nonequilibrium morphology diagram characterizing the conditions under which a cavity appears is presented, which is a generic phenomenon at the origin of the formation of growth rims observed in many experiments and is a source of complexity for the morphology of growing crystals in natural environments.
Journal ArticleDOI
Diffusion in tight confinement: a lattice-gas cellular automaton approach. II. Transport properties.
TL;DR: This work shows how a surprisingly simple parallel rule applied to a static network of cells joined by links set in space and time can generate a wide range of dynamical behaviors.
Journal ArticleDOI
Molecular Origin of the Prepeak in the Structure Factor of Alcohols
TL;DR: Molecular dynamics simulation of neat alcohols and their mixtures in the presence of an apolar liquid in bulk and in confined phases is performed to unveil and clarify the origin of the prepeak at the molecular scale and it is established that the confinement of neat liquids at the nanoscale does not erase the clustering and the pre peak but strongly reduce the spatial heterogeneity.
Journal ArticleDOI
Study on the glass transition dynamics and crystallization kinetics of molecular liquid, dimethyl phthalate, confined in Anodized Aluminum Oxide (AAO) nanopores with Atomic Layer Deposition (ALD) coatings
TL;DR: In this article, the effect of surface modification on the glassy dynamics and crystallization tendency of van der Waals liquid embedded within cylindrical nanopores was examined using dielectric spectroscopy (DS) and differential scanning calcorimetry (DSC).
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.