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
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Mixtures of Alcohols and Water confined in Mesoporous Silica: A Combined Solid-State NMR and Molecular Dynamics Simulation Study
Bharti Kumari,Martin Brodrecht,Hergen Breitzke,Mayke Werner,Bob Grünberg,Hans-Heinrich Limbach,Sandra Forg,Elvira Pafong Sanjon,Barbara Drossel,Torsten Gutmann,Gerd Buntkowsky +10 more
TL;DR: The behavior of mixtures of 1-octanol with water with different molar ratios confined inside the mesoporous silica SBA-15 was investigated by a combination of solid-state NMR spectroscopy and molec....
Journal ArticleDOI
Glycerol confined in zeolitic imidazolate frameworks: The temperature-dependent cooperativity length scale of glassy freezing
TL;DR: The present work employs broadband dielectric spectroscopy to study the molecular dynamics of the prototypical glass former glycerol confined in two microporous zeolitic imidazolate frameworks with well-defined pore diameters, which reveals information on the modified α relaxation of the confined supercooled liquid.
Journal ArticleDOI
Capillary Condensation, Freezing, and Melting in Silica Nanopores: A Sorption Isotherm and Scanning Calorimetry Study on Nitrogen in Mesoporous SBA-15
TL;DR: In this paper, a volumetric sorption isotherm and scanning calorimetry measurements of a powder of mesoporous silica grains (SBA-15) were used to study condensation, melting, and freezing of nitrogen in a powder.
Journal ArticleDOI
Confinement and curvature effects as a tool for selectivity orientation in heterogeneous catalysis: Isomerisation of n-hexene over MCM-41-type catalysts
TL;DR: In this article, it is shown that confinement or curvature effects can significantly influence catalytic processes when using mesoporous catalysts, and that the only difference between these catalysts is the pore size.
Journal ArticleDOI
Laser-Excited Elastic Guided Waves Reveal the Complex Mechanics of Nanoporous Silicon
TL;DR: A thorough assessment of the wafer-scale mechanics of nanoporous silicon provides the base for predictive applications in robust on-chip devices and evidences that recent breakthroughs in laser ultrasonics open up entirely new frontiers for in-situ, non-destructive mechanical characterisation of dry and liquid-functionalised porous materials.
References
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Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
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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.