Thermal and Guest-Assisted Structural Transition in the NH2-MIL-53(Al) Metal Organic Framework: A Molecular Dynamics Simulation Investigation

Nanometric MIL-125-NH2 Metal–Organic Framework as a Potential Nerve Agent Antidote Carrier

The three-dimensional (3D) microporous titanium aminoterephthalate MIL-125-NH₂ (MIL: Material of Institut Lavoisier) was successfully isolated as monodispersed nanoparticles, which are compatible with intravenous administration, by using a simple, safe and low-cost synthetic approach (100 °C/32 h under atmospheric pressure) so that for the first time it could be considered for encapsulation and...

Glucose recovery from aqueous solutions by adsorption in metal–organic framework MIL-101: a molecular simulation study

A molecular simulation study is reported on glucose recovery from aqueous solutions by adsorption in metal-organic framework MIL-101. The F atom of MIL-101 is identified to be the most favorable adsorption site. Among three MIL-101-X (X = H, NH2 or CH3), the parent MIL-101 exhibits the highest adsorption capacity and recovery efficacy. Upon functionalization by -NH2 or -CH3 group, the steric hi...

Investigation of Melting by Molecular Dynamics Simulation

The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...

Synthesis of Nanoporous Metal Organic Framework MIL-53-Cu and Its Application for Gas Separation

MIL-53-Cu has been synthesized hydrothermally and has been used for the first time for gas separation. MIL-53-Cu shows adsorption capacities of 8.1, 0.7 and 0.5 m.mol/g, respectively, for CH4, CO2 and H2 at 30 bar and 298 K. The high CH4 adsorption capacity of MIL-53-Cu maybe attributed to the high pore volume and large number of open metal sites....

Molecular-dynamics simulation of the structural phase transition in Rb2CaCl4.