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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Effect of nanopore confinement on the thermal and structural properties of heneicosan
Shuping Deng,Dongqing Wang,Xin Wang,Yongteng Wei,Geoffrey I. N. Waterhouse,Geoffrey I. N. Waterhouse,Xiao Zheng Lan +6 more
TL;DR: In this paper, the effect of nano-confinement on the phase transitions of heneicosane (n-C21H44, C21) was investigated using differential scanning calorimetry (DSC) and variable temperature powder X-ray diffraction (XRD).
Journal ArticleDOI
Dynamical properties of densely packed confined hard-sphere fluids.
TL;DR: The numerical results reveal a nonmonotonic dependence of the power-law exponents on the slab width and a nontrivial kink in the low-frequency susceptibility spectra and qualitative agreement of these theoretical results to event-driven molecular dynamics simulations of polydisperse hard-sphere systems is found.
Journal ArticleDOI
Atomic scale view on partially molten rocks: Molecular dynamics simulations of melt‐wetted olivine grain boundaries
TL;DR: In this article, an atomic-scale simulation of a partially molten peridotite was used to study the structure and transport properties of ultrathin melt films between olivine grains.
Journal ArticleDOI
Effects of water freezing on the mechanical properties of nafion membranes
Francesca Teocoli,Annalisa Paolone,Oriele Palumbo,Maria Assunta Navarra,Mario Casciola,Anna Donnadio +5 more
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Positron annihilation studies on the phase transition of benzene and reactivity of nitrobenzene in confined framework of ZSM-5 zeolite
TL;DR: In this article, the phase transition and reactivity of confined liquids in the pores of ZSM-5 zeolite using Doppler broadened annihilation radiation measurement and lifetime spectroscopy were investigated.
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.
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.