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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Rotator phases in alkane systems: In bulk, surface layers and micro/nano-confinements
TL;DR: The rotator phases were invoked to explain the mechanisms of two recently discovered phenomena in cooled alkane-in-water emulsions - the spontaneous "self-shaping" and the spontaneous 'self-bursting' of emulsion drops.
Journal ArticleDOI
Prediction of specific heat and thermal conductivity of nanofluids by a combined equilibrium and non-equilibrium molecular dynamics simulation
TL;DR: In this article, a new method based on combination of equilibrium and non-equilibrium molecular dynamics simulation in a non-periodic boundary conditions was used to calculate the thermal conductivity.
Journal ArticleDOI
Phase equilibria and interfacial tension of fluids confined in narrow pores.
TL;DR: Correlation between phase behaviors of a Lennard-Jones fluid in and outside a pore is examined over wide thermodynamic conditions by grand canonical Monte Carlo simulations, finding that the tension decreases linearly with the inverse of the pore diameter or width.
Journal ArticleDOI
Density minimum of confined water at low temperatures: a combined study by small-angle scattering of X-rays and neutrons.
TL;DR: The temperature-induced changes of the scattering signal from both X-rays and neutrons are consistent with a minimum of the average water density, and it is shown that the temperature at which this minimum occurs depends monotonically on the pore size.
Journal ArticleDOI
A calorimetric study of mesoscopic swelling and hydration sequence in solid Na-montmorillonite
Fabrice Salles,Isabelle Beurroies,Olivier Bildstein,Michel Jullien,Joël Raynal,Renaud Denoyel,Henri Van Damme +6 more
TL;DR: In this article, a calorimetric technique has been applied on solid montmorillonite samples at variable relative humidity (RH) and brings novel information on the swelling mechanism of Na-montmorillonites.
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.