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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Journal ArticleDOI
Direct and Indirect DNP NMR Uncovers the Interplay of Surfactants with Their Mesoporous Host Material
TL;DR: In this article , differentially scanning calorimetry was employed to confirm the confinement of the surfactants in the pores of their host materials, showing that both the direct and indirect polarization transfer pathways are active for the carbons of the polyethylene glycol moieties of the commercially available surfactant, E5, PEG 200, C10E6, and Triton X-100.
Journal ArticleDOI
Melting Point of a Confined Fluid within Nanopores: The Composition Effect on the Gibbs-Thomson Equation.
Dongliang Jin,Jing Zhong +1 more
TL;DR: In this paper , the Gibbs-Thomson (GT) equation is revisited to treat the multicomponent compounds within a slit confined geometry, which can be expected to investigate the capillary freezing of the nonstoichoimetric compound in nanopores and to provide a better understanding of the pore body.
Journal ArticleDOI
Freezing of a soft-core fluid in a one-dimensional potential: appearance of a locked smectic phase
TL;DR: In this article, the phase behavior of a two-dimensional colloidal model system of ultra-soft particles on a substrate which varies periodically along one spatial direction is investigated, and the phase behaviour of the model system is analyzed.
Proceedings ArticleDOI
The dependence of the mechanical properties on sizes of micropore of sorbents
TL;DR: In this paper, the authors investigated the influence of pore size and form of the sorbent on the adsorption capacity of the porous carbon materials with different pore sizes.
Journal ArticleDOI
Effect of nanoconfinement and pore geometry on point of zero charge in synthesized mesoporous siliceous materials
Andrew H Jacobson,Chen Chen,Janet C. Dewey,Grant C. Copeland,Wayne T. Allen,Bryony Richards,John P. Kaszuba,Adri C. T. van Duin,Hyeyoung Cho,M G Deo,Yuqi She,Thomas P. Martin +11 more
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.