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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Deuterium NMR Studies of the Solid–Liquid Phase Transition of Octanol-d17 Confined in SBA-15
Sonja C. Döller,Martin Brodrecht,Nadia B. Haro Mares,Hergen Breitzke,Torsten Gutmann,Markus M. Hoffmann,Gerd Buntkowsky +6 more
Journal ArticleDOI
Homogeneous alignment of liquid crystalline dendrimers confined in a slit-pore. A simulation study.
TL;DR: Results from isobaric-isothermal (NPT) Monte Carlo simulation studies of model liquid crystalline dendrimer (LCDr) systems confined in a slit-pore made of two parallel flat walls are presented.
Journal ArticleDOI
The logarithmic relaxation process and the critical temperature of liquids in nano-confined states.
TL;DR: The results of this study indicate that, under nano-confinements, liquids that display logarithmic β-relaxation phenomenon undergo a unique glass transition process.
Journal ArticleDOI
Cell size dependence of orientational order of uniaxial liquid crystals in flat slit
TL;DR: In this paper, a classical molecular dynamics simulation of uniaxial prolate Gay-Berne particles in a flat, structureless slit at several temperatures was carried out to investigate the ordered structure of nematic liquid crystal molecules confined in a nanoslit.
Journal ArticleDOI
Dynamic properties of quasi-confined colloidal hard-sphere liquids near the glass transition
TL;DR: In this article, a mode-coupling theory of the glass transition is proposed for quasi-confined liquids, where periodic boundary conditions along the confining direction restore translational invariance.
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.