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
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
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Influence of SiO2 pore structure on phase change enthalpy of shape-stabilized polyethylene glycol/silica composites
Qiang Guo,Tao Wang +1 more
TL;DR: In this paper, the phase change enthalpy of polyethylene glycol (PEG2000)/silica (SiO2) composites with various weight percentages of PEG were prepared as solid-liquid shape-stabilized phase change materials using sol-gel method.
Journal ArticleDOI
Freezing of Mixtures Confined in a Slit Nanopore
TL;DR: In this paper, a Grand Canonical Monte Carlo study of the freezing/melting of Lennard-Jones A/B mixtures confined in a slit pore (H = 1.44 nm) is presented.
Journal ArticleDOI
Phase transitions and molecular dynamics of n -hexadecanol confined in silicon nanochannels
TL;DR: In this paper, the phase behavior and molecular dynamics of hexadecanol in its bulk state and confined in an array of aligned nanochannels of 8 nm diameter in mesoporous silicon were studied.
Journal ArticleDOI
Raman spectroscopy of optical transitions and vibrational energies of ∼1 nm HgTe extreme nanowires within single walled carbon nanotubes.
Joe Spencer,John M. Nesbitt,Harrison Trewhitt,Reza J. Kashtiban,Gavin R. Bell,V. G. Ivanov,V. G. Ivanov,Eric Faulques,Jeremy Sloan,David C. Smith +9 more
TL;DR: The hypothesis that the observed Raman features are not attributable to single walled carbon nanotubes, i.e., peaks due to radial breathing mode phonons, but are due to the HgTe nanowires is supported.
Journal ArticleDOI
Phase behavior and molecular mobility of n-octylcyanobiphenyl confined to molecular sieves: dependence on the pore size.
TL;DR: The molecular dynamics of 4-n-octyl-4'-cyanobiphenyl (8CB) confined inside the pores of a series of AlMCM-41 samples with the same structure, constant composition but different pore sizes was investigated by broadband dielectric spectroscopy in a large temperature interval.
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.