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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Constrained equilibrium as a tool for characterization of deformable porous media.
TL;DR: In the framework of a perturbation theory and Monte Carlo simulations, a link between the loop parameters and the host morphology is found that allows one to characterize porous matrices through analyzing a shift of the pseudocritical point and a shape of the Pseudospinodals.
Journal ArticleDOI
Self-diffusion of glycerol in γ -alumina nanopores. The neglected role of pore saturation in the dynamics of confined polyalcohols
Gerardo Campos-Villalobos,Flor R. Siperstein,Carmine D'Agostino,Luke Forster,Alessandro Patti +4 more
TL;DR: In this article, molecular dynamics simulations and Pulse-Field Gradient (PFG)-NMR experiments were used to investigate the dynamics of glycerol in γ -Al2O3 nanopores and shed light on the controversial observations on the behavior of viscous fluids under confinement.
Journal ArticleDOI
Capillary condensation in deformable mesopores: wetting versus nanomechanics
Martin Schoen,Gerrit Günther +1 more
TL;DR: In this paper, the authors employ grand canonical ensemble Monte Carlo simulations to investigate the strain experienced by a nanoscopic slit pore when this pore fills with fluid material, and they focus on strain isotherms, that is the net deformation of the solid as fluid material is imbibed by the pore.
Journal ArticleDOI
Effects of conservation of total angular momentum on two-hard-particle systems.
TL;DR: This paper investigates some statistical mechanical properties of systems consisting of two hard disks in a circular cavity and two hard spheres in a cylindrical pore with statistical mechanical treatment and molecular dynamics simulations.
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On the Segmental Dynamics and the Glass Transition Behavior of Poly(2-vinylpyridine) in One- and Two-Dimensional Nanometric Confinement.
TL;DR: In this article, the glass transition behavior of poly(2-vinylpyridine) (P2VP) confined within alumina nanopores and prepared as a thin film supported on a silicon substrate was investigated.
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.
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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.