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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Acid Gases in CO2-rich Subsurface Geologic Environments
TL;DR: In this paper, the authors discuss the thermodynamic behavior of CO2 fluid systems by addressing two crucial issues in the context of carbon capture, utilization and sequestration (CCUS) technologies: (i) Why should we consider (acid gas) CO2 impurities? and (ii) Why are CO2- mineral interactions of paramount relevance?
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Mixtures of Isobutyric Acid and Water Confined in Cylindrical Silica Nanopores Revisited: A Combined Solid-State NMR and Molecular Dynamics Simulation Study
TL;DR: In this paper, the phase behavior of a mixture of isobutyric acid and water confined in mesoporous SBA-15 silica material is studied by a combination of solid-state NMR spectroscopy and molecular dynamics simulations.
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Pf1 bacteriophage hydration by magic angle spinning solid-state NMR
TL;DR: The present results significantly extend and modify results from a lower resolution study, and yield a comprehensive hydration surface map of Pf1, suggesting the internal water population may serve as a conveniently localized magnetization reservoir for structural studies.
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Zinc oxide nanostructures confined in porous silicas.
TL;DR: It is shown that the use of nanopores as a template imposes that the confined particles exhibit neutral (basal) surfaces, and predictions provide a guide to experiments on semiconductor nanoparticles.
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Anomalous phase transition and ionic conductivity of AgI nanowire grown using porous alumina template
TL;DR: In this paper, a new kind of nanocomposite with highly ordered AgI nanowires embedded in an anodic-aluminumoxide (AAO) membrane was fabricated by low-temperature step-electrochemical growth.
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.