Simulation of hydrated Li+-, Na+- and K+-montmorillonite/polymer nanocomposites using large-scale molecular dynamics

Large scale computational science on federated international grids: The role of switched optical networks

“…This is especially important for systems that are highly anisotropic, possessing behaviour in different spatial directions that operate over vastly different length scales. An example is a clay platelet, where the lateral dimensions are commonly found in the micron range yet the thickness of the sheet is as small as nanometers [66]. The resulting high surface area is very useful; polymers containing dispersed aluminosilicate clay sheets such as montmorillonite and layered double hydroxides (LDH) are found to have increased thermal and mechanical properties.…”

“…Large scale atomistic simulations, which we define as containing more than 100,000 atoms, provide a bridge between atomistic and mesoscale simulations [66][67][68]. Operating over at least tens of thousands of atoms, emergent mesoscopic properties are observed in full atomistic detail.…”

Nanoclay dispersion in a miscible blend: an assessment through rheological analysis

“…However, based on the strong ion-dipole interactions of PEO oxygens and the Na + counterions located in Na + -MMT interlayer galleries and similar hydrophilic nature, we assume that the PEO chains preferentially adsorbs to the surface of nanoparticles [39,40]. Superior dispersion of Na + -MMT layered silicates in the matrix of PEO/PMMA results in exposure of more functional groups of nanoparticles that are able to interact with the PEO chains.…”

Adsorption of fluids in slitlike pores containing a small amount of mobile ions

“…In the case of adsorption of polar compounds (e.g., water vapor, alcohols) by clay minerals, such as smectices (e.g., montmorillonite or vermiculite), the fluid adsorbed in pores may contain mobile ions. These ions are released from the skeleton of the adsorbent and they are not present in the bulk vapor phase of an adsorbate [16][17][18][19][20]. Obviously, the presence of ions in the confined fluid changes its phase behavior.…”