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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Journal ArticleDOI
Molecular simulations of confined liquids: An alternative to the grand canonical Monte Carlo simulations
Aziz Ghoufi,Denis Morineau,Ronan Lefort,Ivanne Hureau,Leila Hennous,Haochen Zhu,Anthony Szymczyk,Patrice Malfreyt,Guillaume Maurin +8 more
TL;DR: A simple and efficient method is used to compute the liquid's density in the confined medium that does not require the precalculation of μ and is an alternative to the GCMC simulations.
Journal ArticleDOI
Quantized Self-Assembly of Discotic Rings in a Liquid Crystal Confined in Nanopores.
Kathrin Sentker,Arne Wolf Zantop,Milena Lippmann,Tommy Hofmann,Oliver H. Seeck,Andriy V. Kityk,Arda Yildirim,Andreas Schönhals,Marco G. Mazza,Patrick Huber +9 more
TL;DR: Monte Carlo simulations yielding spatially resolved nematic order parameters, density maps, and bond-orientational order parameters corroborate the universality and robustness of the confinement-induced columnar ring formation as well as its quantized nature.
Journal ArticleDOI
Nanoconfined Electrolyte Solutions in Porous Hydrophilic Silica Membranes
TL;DR: In this paper, structural and dielectric analysis of confined NaCl, NaI, MgCl2, and Na2SO4 in nanoporous hydrophilic silica membranes is presented.
Journal ArticleDOI
Molecular dynamics simulation of water confined in a nanopore of amorphous silica
TL;DR: In this paper, a cylindrical silica nanopore was used to study the transport and structural properties of water confined in the pore wall and showed that the hydrogen-bonding network is strongly affected by water-silica wall interaction.
Journal ArticleDOI
Confinement effects on glass forming liquids probed by dynamic mechanical analysis
TL;DR: In this paper, the dynamic complex elastic susceptibility data can be consistently described with the assumption of two relaxation processes inside the pores: a surface induced slowed down relaxation due to interaction with rough pore interfaces and a second relaxation within the core of the pores.
References
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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.