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
Reads0
Chats0
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
More filters
Journal ArticleDOI
A density functional theory of one- and two-layer freezing in a confined colloid system
Xinliang Xu,Stuart A. Rice +1 more
TL;DR: In this paper, the authors report an analysis of the change in character of the fluid-to-solid transition in a quasi-two-dimensional hard-sphere colloid system as the confining wall separation changes from one to two hardsphere diameters.
Journal ArticleDOI
From the capillary condensation to the glass transition of a confined molecular liquid: Case of toluene
Fabrice Audonnet,Fabrice Audonnet,Nancy Brodie–Linder,Nancy Brodie–Linder,Denis Morineau,Bernhard Frick,Christiane Alba-Simionesco +6 more
TL;DR: In this paper, the authors focus on the fluid wall interactions and their contributions at the approach of the glass transition of a simple molecular liquid, toluene, and propose to learn about the pore filling processes from adsorption experiments at high temperature.
Journal ArticleDOI
Solid–solid phase transition of tris(hydroxymethyl)aminomethane in nanopores of silica gel and porous glass for thermal energy storage
TL;DR: In this paper, tris(hydroxymethyl)aminomethane (THAM) is embedded in silica gels (SG) and in controlled porous glasses (CPG) and characterized by SEM and XRD.
Journal ArticleDOI
Machine Learning Based Prediction of Nanoscale Ice Adhesion on Rough Surfaces
TL;DR: In this article, two approaches, molecular dynamics (MD) simulations and machine learning (ML), were utilized to study the nanoscale intrinsic ice adhesion strength on rough surfaces, and two different ML algorithms, regression and classification, were trained using the results from the MD simulations, with SVM emerging as the best for classifying.
Journal ArticleDOI
Density and confinement effects of glass forming m-toluidine in nanoporous Vycor investigated by depolarized dynamic light scattering.
TL;DR: In confinement a pronounced acceleration of the reorientational dynamics is observed and the characteristic correlation times follow an Arrhenius law close to T(g), however it seems likely that part of the observed differences to bulk behavior is due to density effects, which are reduced but cannot be fully avoided at low cooling rates.
References
More filters
Journal ArticleDOI
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.
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.