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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A survey of multiscale modeling: Foundations, historical milestones, current status, and future prospects
TL;DR: The potential to blend MSM, HPC, and ML presents opportunities for unbound innovation and promises to represent the future of MSM and explainable ML that will likely define the fields in the 21st century.
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Dynamical and Structural Properties of Water in Silica Nanoconfinement: Impact of Pore Size, Ion Nature, and Electrolyte Concentration
TL;DR: This study pinpointed the critical pore size and the electrolyte concentration at which the influence of the ion nature becomes the main factor affecting the water properties and showed that for pore sizes Φp ≥ 2.6 nm, the surface ion excess at the pore surface is the main driver affecting the structural properties of water molecules and their dynamics within the interfacial layer.
Journal ArticleDOI
Thermodynamics of sustaining liquid water within rough icephobic surfaces to achieve ultra-low ice adhesion.
TL;DR: The molecular origin of icephobicity based on ice-surface interactions is elucidated and the correlation between material icephobia and liquid wettability is characterized and a robust design for topologically textured, icephobic surfaces is proposed.
Journal ArticleDOI
Effect of Confinement on the Phase Transition of Benzene in Nanoporous Silica: A Positron Annihilation Study
TL;DR: In this paper, the solid−liquid phase transition of benzene confined in nanopores of silica using positron annihilation spectroscopy was investigated. But, the magnitude of shift in the freezing point could not be explained on the basis of the classical Gibbs−Thomson relation, which is consistent with the molecular cluster theory for microcrystal growth in confined region.
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Molecular Dynamics Simulation of Heterogeneous Nucleation and Growth of Argon at Polyethylene Films
Roberto E. Rozas,Thomas Kraska +1 more
TL;DR: In this paper, the authors investigated the growth of supersaturated argon vapor at polyethylene surfaces using molecular dynamics simulation and found that a two-dimensional version of the classical heterogeneous nucleation theory is most suitable to describe the nuclea...
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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.
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.
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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.