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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Dissertation
L’adsorption des produits pharmaceutiques par interactions organo-minérales : processus et applications environnementales
TL;DR: In this article, the authors investigated the effect of the smectite naturelle on the performance of three types of stations d'epuration, i.e., the base station, the buffer, and the lagunage.
Journal ArticleDOI
Brief communication: The influence of mica-rich rocks on the shear strength of ice-filled discontinuities
TL;DR: In this paper, a temperature and stress-dependent failure criterion for ice-filled rock joints was proposed as an essential tool to assess and model the stability of degrading permafrost rock slopes.
Journal ArticleDOI
On H-dynamics of supercooled water confined in nanoporous silica
Y. Finkelstein,Raymond Moreh +1 more
TL;DR: In this paper, the effect of temperature on the mean kinetic energy of the protons, Ke(H), in supercooled water confined in nanoporous silica using a quantum harmonic semi-empirical model was calculated.
Journal ArticleDOI
Effects of compressibility and wetting on the liquid-vapor transition in a confined fluid.
TL;DR: The Berthelot-Laplace length λ = 2γκ/3 was introduced in this article , which combines the liquid isothermal compressibility κ and its surface tension γ.
Journal ArticleDOI
How Close to Two Dimensions Does a Lennard-Jones System Need to Be to Produce a Hexatic Phase?
TL;DR: In this article, a computer simulation study of a Lennard-Jones liquid confined in a narrow slit pore with tunable attractive walls was performed, and it was shown that the Binder cumulant is the most reliable one to prove the existence of a hexatic phase.
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Journal ArticleDOI
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.