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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Interfacial and Confinement-Mediated Organization of Gas Hydrates, Water, Organic Fluids, and Nanoparticles for the Utilization of Subsurface Energy and Geological Resources
TL;DR: In this paper, uncertainties associated with predicting the fate of fluids and sustaining the environment are identified and addressed. But the authors do not consider the impact of these uncertainties on the quality of the subsurface geologic environments.
Journal ArticleDOI
On the Gibbs–Thomson equation for the crystallization of confined fluids
TL;DR: In this article, the Gibbs-Thomson (GT) equation is used to predict the melting temperature in large pores using molecular simulations to evaluate the relevant quantities entering in this equation and the role of the thermodynamic conditions in the external reservoir on the final result.
Journal ArticleDOI
Neutrons probing the structure and dynamics of liquids
Françoise Leclercq-Hugeux,Marie-Vanessa Coulet,Jean-Pierre Gaspard,Stéphanie Pouget,Jean-Marc Zanotti +4 more
TL;DR: Leclercq-Hugeux et al. as mentioned in this paper illustrate the benefits of neutron techniques to the understanding of the liquid state and highlight the connections between computer simulation, X-ray absorption and/or scattering.
Journal ArticleDOI
Using molecular dynamics to unravel phase composition behavior of nano-size pores in frozen soils: Does Young–Laplace equation apply in low temperature range?
Chao Zhang,Zhen Liu,Peng Deng +2 more
TL;DR: The phase composition curve of frozen soils is a fundamental relationship in understanding permafrost and seasonally frozen soils as mentioned in this paper, due to the complex interplay between adsorption and capil...
Journal ArticleDOI
On the Gibbs-Thomson equation for the crystallization of confined fluids
TL;DR: In this article, the Gibbs-Thomson (GT) equation is used to predict the melting temperature in large pores, using molecular simulations to evaluate the relevant quantities entering in this equation, and compare the predictions of the latter with the melting temperatures determined under confinement by means of hyper-parallel tempering grand canonical Monte Carlo simulations.
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.
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.
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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.