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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New phase behavior of n-undecane–tridecane mixtures confined in porous materials with pore sizes in a wide mesoscopic range
TL;DR: In this article, the phase behavior of normal alkane mixtures, undecane-tridecane (n-C11H24, C13H28, C11-C13), in bulk and adsorbed in SBA-15 and controlled porous glass (CPG) was investigated using differential scanning calorimetry (DSC) and temperature-dependent X-ray diffraction (XRD).
Journal ArticleDOI
Molecular Simulation of the Adsorption and Diffusion in Cylindrical Nanopores: Effect of Shape and Fluid–Solid Interactions
Harry Cárdenas,Erich A. Müller +1 more
TL;DR: An exceptional high adsorption and diffusion, suggesting an enhanced permeability, was observed for the linear stiff molecules in ultraconfinement, which was ascribed to a phase transition of the adsorbed fluid into a nematic liquid crystal.
Journal ArticleDOI
Phase Transition of Nanoconfined Water in Clay: Positron Annihilation, Nuclear Magnetic Resonance, and Dielectric Relaxation Studies
Priya Maheshwari,P. K. Pujari,S. K. Sharma,Dimple P. Dutta,Kathi Sudarshan,Venus Singh Mithu,Perunthiruthy K. Madhu,Sudhanshu K. Deshpande,Pushkar N. Patil,N Raje +9 more
TL;DR: In this paper, the structural and dynamical features associated with the phase behavior of water confined in clay nanopores (2D confined water) are studied using positron annihilation spectroscopy, nuclear magnetic resonance, and dielectric relaxation spectrographs.
Journal ArticleDOI
Viscous nonpolar liquids in confinement studied by mechanical solvation.
Wen Wen,Ranko Richert +1 more
TL;DR: It is concluded that the strong adhesive forces involved in alkanes wetting silica can explain the sluggish interfacial dynamics and are not consistent with finite size effects.
Journal ArticleDOI
An EQT-based cDFT approach for thermodynamic properties of confined fluid mixtures
TL;DR: This work uses the EQT-based grand potential to predict various thermodynamic properties of a confined binary mixture of hydrogen and methane molecules inside graphene slit channels of different widths and finds that graphene is selective to methane molecules.
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.
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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.