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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Urea Disrupts the AOT Reverse Micelle Structure at Low Temperatures.
TL;DR: In this article , the authors characterized urea as it behaves in confined spaces of AOT reverse micelles as a model of tight, confined spaces found at the subcellular level.
Journal ArticleDOI
Enhanced Densification of CO2 Confined in the Pores of a Carbon Material: an in Situ Total Neutron Scattering Study
Ch. Tampaxis,Th.A. Steriotis,Fotios K. Katsaros,Andreas A. Sapalidis,Tristan G. A. Youngs,Daniel T. Bowron,K.L. Stefanopoulos +6 more
TL;DR: The phase behavior and properties of carbon dioxide confined in an ordered mesoporous carbon (CMK-3) during freezing near the bulk triple point have been investigated by in situ total neutron scattering.
Journal ArticleDOI
Features of nanocrystal melting
Yu. F. Zabashta,M. M. Lazarenko,О. М. Alekseev,M. V. Ushcats,K. I. Hnatiuk,Roman Dinzhos,Nataliia Fialko,L. Yu. Vergun,Leonid A. Bulavin +8 more
TL;DR: In this paper , it is shown that the classical theory of phase transitions is inapplicable for the accurate description of melting processes in nanocrystals, and the theory of non-classical vacancies is used for this description.
Journal ArticleDOI
Hydrogen-bonded structures and low temperature transitions of the confined water in subnano channels.
Shuanglong Chen,Jianwen Wang,Xin Li,Han Lv,Qiushi Wang,Enlai Dong,Xibao Yang,Ran Liu,Bingbing Liu +8 more
TL;DR: In this paper , the hydrogen-bonded structures of water and their low temperature transitions in the subnano channels of AlPO4-11 for the first time on the basis of infrared spectroscopy were investigated.
Journal ArticleDOI
History-Dependent Stress Relaxation of Liquids under High-Confinement: A Molecular Dynamics Study
TL;DR: In this paper , by means of molecular dynamics, stress tensors of a highly confined key base-oil component, i.e., 1-decene trimer, are calculated after its relaxation from being compressed and decompressed.
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.
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.