New Insight into Sorption Cycling Stability of Three Al-Based MOF Materials in Water Vapour.

Three porous aluminium benzene-1,3,5-tricarboxylates MIL-96(Al), MIL-100(Al) and MIL-110(Al) materials were studied for their hydrothermal stability. The 40-cycles water vapour sorption experiments for the three samples were performed by varying the temperature between 40 and 140 °C at 75% relative humidity to simulate working conditions for materials used in water sorption-based low-T heat storage and reallocation applications. The materials were characterized by powder X-ray diffraction, N physisorption, and Nuclear Magnetic Resonance and Infrared spectroscopies before and after the cycling tests.

Structural investigation of borosilicate glasses containing lanthanide ions.

High level radioactive actinides are produced as a side product in reprocessing spent nuclear fuel, for which safe long-term-inert immobilizer matrices are needed. Borosilicate glasses are of great potential amongst the candidates of suitable inert materials for radioactive waste immobilization. Understanding the effects of actinide addition to a borosilicate glass matrix is of great importance in view of waste immobilization.

The boundary lipid around DMPC-spanning influenza A M2 transmembrane domain channels: Its structure and potential for drug accommodation.

We have investigated the perturbation of influenza A M2TM in DMPC bilayers. We have shown that (a) DSC and SAXS detect changes in membrane organization caused by small changes (micromolar) in M2TM or aminoadamantane concentration and aminoadamantane structure, by comparison of amantadine and spiro[pyrrolidine-2,2'-adamantane] (AK13), (b) that WAXS and MD can suggest details of ligand topology. DSC and SAXS show that at a low M2TM micromolar concentration in DPMC bilayers, two lipid domains are observed, which likely correspond to M2TM boundary lipids and bulk-like lipids.

Hydrogen bonding networks in gabapentin protic pharmaceutical salts: NMR and in silico studies.

Hydrogen bonds (HBs) play a key role in the supramolecular arrangement of crystalline solids and, although they have been extensively studied, the influence of their strength and geometry on crystal packing remains poorly understood. Here we describe the crystal structures of two novel protic gabapentin (GBP) pharmaceutical salts prepared with the coformers methanesulfonic acid (GBP:METHA) and ethanesulfonic acid (GBP:ETHA). This study encompasses experimental and computational electronic structure analyses of H NMR chemical shifts (CSs), upon in silico HB cleavage.

Detecting Proton Transfer in CO Species Chemisorbed on Amine-Modified Mesoporous Silicas by Using C NMR Chemical Shift Anisotropy and Smart Control of Amine Surface Density.

The wealth of site-selective structural information on CO speciation, obtained by spectroscopic techniques, is often hampered by the lack of easy-to-control synthetic routes. Herein, an alternative experimental protocol that relies on the high sensitivity of C chemical shift anisotropy (CSA) tensors to proton transfer, is presented to unambiguously distinguish between ionic/charged and neutral CO species, formed upon adsorption of CO in amine-modified porous materials. Control of the surface amine spacing was achieved through the use of amine protecting groups during functionalisation prior to CO adsorption.