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
Event-chain Monte Carlo simulations of the liquid to solid transition of two-dimensional decagonal colloidal quasicrystals.
TL;DR: In this paper, an isotropic short-ranged pair potential was used to model colloidal particles in two dimensions that interact according to a short-range pair potential which supports the two typical length scales present in decagonal quasicrystals.
Journal ArticleDOI
Salt Enrichment and Dynamics in the Interface of Supercooled Aqueous Droplets
TL;DR: In this article , a weak coupling between the interionic NaCl distance reaction coordinate and the solvent degrees of freedom is found, which contrasts with the diffusive crossing of the free energy barrier found in bulk solution modeling, and the H2O self-diffusion coefficient is found to be at least an order of magnitude larger than that in the bulk solution.
DissertationDOI
Structural and dynamical properties of liquid and solid phases of ionic liquids confined inside nanoporous materials
TL;DR: In this paper , the physical properties of ionic liquids (ILs) confined inside nanopores of different materials and morphologies were investigated, and the effect of pore material, morphology and addition of organic solvents on the properties of confined ILs was studied.
Journal ArticleDOI
Vapor-Liquid phase transition of associating fluids in a functionalized cylindrical pore: a Monte Carlo study
TL;DR: In this paper , the phase behaviour of associating fluids with two interacting sites inside a functionalised cylindrical pore using Grand Canonical Monte Carlo simulations was investigated. But the phase diagrams of the confined fluids were investigated as functions of the associating strengths at different pore sizes.
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.
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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.