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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Molecular dynamics simulation of nanoconfined glycerol
TL;DR: The specificity of glycerol as an associated liquid shows up in confinement by the formation of interfacial hydrogen bonds and some modifications of the in-pore hydrogen-bonding network, which are important inputs for the possible manipulation of associated liquids in porous or fluidic devices.
Journal ArticleDOI
Phase transition in porous electrodes
TL;DR: It is shown by Monte Carlo simulation that electrochemical thermodynamics of electrolytes in a porous electrode is qualitatively different from that in the bulk with a planar electrode.
Journal ArticleDOI
Slow dynamics, dynamic heterogeneities, and fragility of supercooled liquids confined in random media.
TL;DR: The cooperative and spatially heterogeneous dynamics are found to be suppressed as the obstacle density increases, leading to a more Arrhenius-like behavior in the temperature dependence of the relaxation time.
Journal ArticleDOI
Mechanism of freezing of water in contact with mesoporous silicas MCM-41, SBA-15 and SBA-16: role of boundary water of pore outlets in freezing
TL;DR: The freezing mechanism of water contacted with mesoporous silicas with uniform pore shapes, both cylindrical and cagelike, was studied by thermodynamic and structural analyses with differential scanning calorimetry (DSC) and X-ray diffraction (XRD) together with adsorption measurements.
Journal ArticleDOI
Structure and dynamics of supercooled water in neutral confinements
Felix Klameth,Michael Vogel +1 more
TL;DR: The observations for a neutral confinement reveal that specific interactions at hydrophilic or hydrophobic walls are not the main cause of spatially inhomogeneous dynamics of confined water, and it is speculated that the effects observed for confined water are general and result from the existence of a static contribution to the energy landscape, which is imprinted by an immobile environment.
References
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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.