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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Self-organisation and alignment properties of homeotropically confined model liquid crystalline dendrimer systems
TL;DR: In this article, a coarse-grained force field for inter-/intra-dendritic and LCDr-substrate interactions has been established, and the inner surfaces of confining walls are made to induce homeotropic anchoring condition.
Journal ArticleDOI
Solid phases of spatially nanoconfined oxygen: A neutron scattering study
TL;DR: A comprehensive neutron scattering study on solid oxygen spatially confined in 12 nm wide alumina nanochannels reveals that oxygen nanocrystals inside the tubular channels do not form an isotropic powder and exhibit preferred orientations depending on thermal history and the very mechanisms, which guide the structural transitions.
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Dynamic and sub-ambient thermal transition relationships in water–sucrose solutions : Differential scanning calorimetry and neutron scattering analysis ()
TL;DR: In this paper, thermal and dynamic transitions observed in the temperature range close to the bulk ice melting temperature in sucrose solutions were investigated in order to give a physical interpretation of the thermal transitions observed during the thawing of amorphous sucrose solution.
Journal ArticleDOI
Effect of nanoconfinement on kinetics of cross-linking reactions: a molecular simulation study.
TL;DR: A bead-spring model is used to carry out reactive molecular dynamics simulations of the autocatalytic epoxy curing reactions and suggests that the reaction rate in the confined system relative to the bulk will vary with the relative volume fractions of the first layer near the wall and the central core domain.
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Aerogel-like silica powders by combustion of sol-gel derived alcogels
TL;DR: In this article, a simple combustion of sol-gel derived alcogels can result in pressures and temperatures in gel pores that decrease the surface tension of the alcohol sufficiently to produce granular silica with markedly lower density as compared to xerogels produced at room temperature.
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.