@article {97,
	title = {Docking Sr-90 radionuclide in cement: An atomistic modeling study},
	journal = {Physics and Chemistry of the Earth},
	volume = {70-71},
	year = {2014},
	month = {2014},
	pages = {39-44},
	type = {Article},
	abstract = {<p>Cementitious materials are considered to be a waste form for the ultimate disposal of radioactive materials in geological repositories. We investigated by means of atomistic simulations the encapsulation of strontium-90, an important radionuclide, in calcium silicate hydrate (C-S-H) and its crystalline analog, the 9 angstrom-tobermorite. C-S-H is the major binding phase of cement. Strontium was shown to energetically favor substituting calcium in the interlayer sites in C-S-H and 9 angstrom-tobermorite with the trend more pronounced in the latter. The integrity of the silicate chains in both cementitious waste forms were not affected by strontium substitution within the time span of molecular dynamics simulation. Finally, we observed a limited degradation of the mechanical properties in the strontium-containing cementitious waste form with the increasing strontium concentration. These results suggest the cement hydrate as a good candidate for immobilizing radioactive strontium. (C) 2013 Elsevier Ltd. All rights reserved.</p>
},
	keywords = {Cement, mechanical properties, Molecular simulation, Nuclear waste storage},
	issn = {1474-7065},
	doi = {10.1016/j.pce.2013.11.007},
	author = {Youssef, Mostafa and Roland Jean-Marc Pellenq and Bilge Yildiz}
}
@article {87,
	title = {Pressure effects in confined nanophases},
	journal = {Molecular Simulation},
	volume = {40},
	year = {2014},
	month = {Feb-05-2014},
	pages = {721-730},
	type = {Article},
	abstract = {<p>In this article, we review how pressure effects in pores affect both the physics of the confined fluid and the properties of the host porous material. Molecular simulations in which high-pressure effects were observed are first discussed; we will see how the strong dependence on bulk phase pressure of the freezing temperature of a fluid confined in nanopores can be explained by important variations of the pressure within the pore. We then discuss recent works in which direct calculations of the pressure tensor of fluids confined in pores provide evidence for large pressure enhancements. Finally, practical applications of these pressure effects in which gas adsorption in microporous solids (pore size \&lt;2nm) was found to enhance their mechanical properties by increasing the elastic modulus by a factor 4 are discussed.</p>
},
	keywords = {confinement, high-pressure effects, mechanical properties, porous materials},
	issn = {0892-7022},
	doi = {10.1080/08927022.2013.829227},
	author = {Benoit A. Coasne and Yun Long and Keith E. Gubbins}
}
