1,721,081 research outputs found
Two- and N-step correlated models for the analysis of MD trajectories of linear molecules in silicalite
No full textSimulation of Ca-Na cation exchange in zeolite A: a molecular dynamics computer simulation study
No full textThe behaviour of water confined in zeolites: molecular dynamics simulations vs. experiment
No full textRecombination reactions and diffusive properties of diatomic molecules in two different microporous structures; silicalite and ZK4
No full textUnderstanding diffusion in confined systems: methane in ZK4 molecular sieve. A molecular dynamics simulation study
No full textPeculiar Structure of Water Nanosheets in Slightly Superhydrated Vermiculite Clay Studied by Car-Parrinello Molecular Dynamics Simulations
No full textClay minerals are of remarkable interest for understanding various natural phenomena as well as for applications such as the treatment of toxic and radioactive waste materials and catalysis. Water confined in clays has been recently addressed both theoretically and experimentally for the study of fundamental water properties. Using Car-Parrinello molecular dynamics simulations at different temperatures of slightly superhydrated Na-vermiculite clay we found an unusual water structure. Water forms two closed packed hexagonal plane layers parallel to aluminosilicate sheets and linked to their surface oxygens by hydrogen bonds. The presence of these hydrogen bonds and the coordination to Na cations lying midway between the clay layers, lowers the number of water – water hydrogen bonds and makes the closed-packed structure possible. The considered water content corresponds to that of interesting experiments performed to detect dynamical crossovers in the adsorbed supercooled water
The behavior of water in the hydrophobic zeolite silicalite at different temperatures. A molecular dynamics study
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