A first principles study on the structure of ice-VI: Static distortion, molecular geometry, and proton ordering

Article Abstract:

The structure of ice-VI by density functional methods is studied and the intrinsic disorder is investigated by studying all ice-rule-allowed ice configurations in its primary unit cell. Result shows that there are two interpenetrating but independent hydrogen-bonded sublattices in ice-VI, however, the molecular geometry of water molecules in ice-VI is closely related to other intermediate pressure phases, which are characterized by considerable distortions in bond angles and distances.

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Conformational flexibility controls proton transfer between the methionine hydroxy sulfuranyl radical and the N-terminal amino group in Thr- (X)n-Met peptides

Article Abstract:

The experimental and molecular modeling results clearly show that the efficiency of acetaldehyde formation during HO radical-induced oxidation of Thr-(X)n-Met peptides depends mainly on the conformational flexibility of the oligopeptide backbone. A simulation performed using the LD-generated statistical distribution of peptide conformers includes the averaged effects of the solvent without requiring the explicit presence of solvent molecules.

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Fine morphology of proton-conducting ionomers

Article Abstract:

A structural model of Nafion-type membranes is presented. A combined analysis of the ionomer molecular structure and conductivity as a function of water content, which produces the model, is described in detail.

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