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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Bulk and confined alkanols by spin probe ESR: Effects of pore size, pore surface composition and pore topology on n-propanol in a series of mesoporous silica-based matrices
Josef Bartoš,Helena Švajdlenková +1 more
TL;DR: The spectral and dynamic behavior of 2,2,6,6-tetramethyl-1-piperidinyloxy (TEMPO) in n-propanol (n-PrOH) as a representative of protic polar guests confined in a series of five silicas differing in pore size, surface and topology using electron spin resonance is presented in this article.
Journal ArticleDOI
Thermodynamic behaviour and polymorphism of 1-butyl-3-methylimidazolium hexafluorophosphate composites with multi-walled carbon nanotubes
Tatsiana Liavitskaya,Tatsiana Liavitskaya,Eugene Paulechka,Eugene Paulechka,Andrey V. Blokhin,Marina P. Shevelyova,Marina P. Shevelyova +6 more
TL;DR: Based on room-temperature densities measured in this research for ionic nanofluids (INFs) with four ionic liquids (ILs), it is concluded that evacuation is a necessary step to maximize the IL penetration into multiwalled carbon nanotubes (MWCNT).
Journal ArticleDOI
Effect of Oxygenated Functionalities on the Phase Transitions of an Ionic Liquid Confined in a Mesoporous Carbon Host
Zhuanpei Wang,E. Pameté Yambou,Agnieszka Chojnacka,S. E. M. Pourhosseini,Andres Parejo-Tovar,Paula Ratajczak,François Béguin +6 more
Posted Content
Static and dynamical properties of a supercooled liquid confined in a pore
TL;DR: In this article, the results of a molecular dynamics computer simulation of a binary Lennard-Jones liquid confined in a narrow pore are presented, where the surface of the pore has an amorphous structure similar to that of the confined liquid.
Proceedings ArticleDOI
Pressure Effects in Phases Confined in Pores: Application to In-Pore Freezing and Mechanical Enhancement of Porous Materials
TL;DR: In this article, pressure effects in pores affect both the physics of the confined fluid and the properties of the host porous material, and practical applications of these pressures effects where gas adsorption in microporous solids (pore size < 2 nm) allows enhancing their mechanical properties by increasing by a factor 4 the elastic modulus.
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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.