High Throughput Methods in the Synthesis, Characterization, and Optimization of Porous Materials

Porous materials are widely employed in a large range of applications, in particular, for storage, separation, and catalysis of fine chemicals. Synthesis, characterization, and pre- and post-synthetic computer simulations are mostly carried out in a piecemeal and ad hoc manner. Whilst high throughput approaches have been used for more than 30 years in the porous material fields, routine integration of experimental and computational processes is only now becoming more established. Herein, important developments are highlighted and emerging challenges for the community identified, including the need to work toward more integrated workflows

Traitements interceptifs des dysmorphies dans la dimension verticale

Les dysmorphies qui s'expriment dans la dimension verticale sont le résultat de l'interférence de multiples facteurs étiologiques en période de croissance. Ceux-ci comprennent les croissances maxillaire et mandibulaire, les compensations dento-alvéolaires conséquentes ainsi que les facteurs fonctionnels environnementaux. Ces dysmorphies ne sont pas totalement isolées, mais généralement combinées à d'autres qui touchent les dimensions sagittale et/ou transversale. Notre intervention doit être tridimensionnelle et prendre en considération l'interaction dans l'espace. Elle doit s'adresser aux composantes cutanée, dento-alvéolaire et squelettique, maxillaires et mandibulaires. Le traitement interceptif des dysmorphies dans la dimension verticale repose sur deux piliers : le pilier diagnostique et le pilier thérapeutique. - Le pilier diagnostique vise à mettre en évidence le rapport des différentes structures entre elles et avec les structures avoisinantes. Ces structures concernent la composante cutanée matérialisée par le sourire, la composante dento-alvéolaire qui influence l'inclinaison du plan d'occlusion et la composante squelettique qui déterminera la typologie faciale verticale. Cette analyse nous permettra de classer nos patients en catégories qui, par la suite, faciliteront l'approche thérapeutique. - Le pilier thérapeutique sert à trouver des solutions à la liste des problèmes établie lors du diagnostic et vise à développer un raisonnement logique, et surtout individuel, indépendamment de la technique orthodontique utilisée. D'où l'intérêt d'une Thérapeutique Orthodontique Individualisée reposant sur des concepts qui pourront être appliqués en fonction des situations cliniques individuelles et des objectifs orthodontiques visés

Spatially Resolving Anharmonic Lattice Dynamics in Molecular Crystals With X-Ray Diffraction and Terahertz Spectroscopy

The combination of X-ray diffraction and low-frequency vibrational spectroscopy has proven to be a powerful method for understanding the relationship between molecular and crystalline structures, dynamics, and the properties of materials. In this work, we show how information obtained from terahertz time-domain spectroscopy (THz-TDS) measurements, coupled with first-principles simulations including anharmonic effects, is able to reconcile specific vibrational motions to the experimentally observed large- amplitude thermal displacements in a pair of isomeric molecular crystals. In particular, we show that a single terahertz mode is responsible for the observed structural data, and provide a framework for predicting and interpreting the origins of related phenomena.</div

Resolving Anharmonic Lattice Dynamics in Molecular Crystals with X-Ray Diffraction and Terahertz Spectroscopy

Molecular crystals are increasingly being used for advanced applications, ranging from pharmaceutics to organic electronics, with their utility dictated by a combination of their three-dimensional structures and molecular dynamics—with anharmonicity in the low-frequency vibrations crucial to numerous bulk phenomena. Through the use of temperature-dependent x-ray diffraction and terahertz time-domain spectroscopy, the structures and dynamics of a pair of isomeric molecular crystals exhibiting nearly free rotation of a CF3 functional group at ambient conditions are fully characterized. Using a recently developed solid-state anharmonic vibrational correction, and applying it to a molecular crystal for the first time, the temperature-dependent spatial displacements of atoms along particular terahertz modes are obtained, and are found to be in excellent agreement with the experimental observations, including the assignment of a previously unexplained absorption feature in the low-frequency spectrum of one of the solids