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New preprint server: ChemRxiv

last modified Aug 24, 2017 06:51 PM
Paper from the Terahertz group

Chemists now have their own dedicated preprint server: the ChemRxiv.

The American Chemical Society (ACS), the world’s largest scientific society, has established the site to help chemists to share early results and data with colleagues online, ahead of formal publication.

The repository follows on the heels of the popular preprint server arXiv, which is used widely by physicists, computer scientists and mathematicians, and bioRxiv, for biologists.

We are very excited by now having the resource of a dedicated preprint repository for chemistry available to the community. It would be fantastic if we can grow a culture where it is common practice in our field to openly discuss exciting new science with our peers around the world without having to wait for the right conference to come up, being lucky with submitting to the most suitable journal that has the best skilled referees for peer-review at hand, or just plainly being able to afford the time and money to travel to meet in person. A repository is not aimed to replace publishing research in traditional journals but hopefully it will help adding scrutiny and transparency to this process. Whether or not it will be successful will be very interesting to watch - but we think that it is an idea worth supporting!

New insights into glass dynamics 

The sixth paper to be contributed to the new server is by members of the Terahertz group from this department. The title is The Significance of the Amorphous Potential Energy Landscape for Dictating Glassy Dynamics and Driving Solid-State Crystallisation.

Axel ZeitlerSubmitting author Dr Axel Zeitler (pictured left) said, "In this manuscript we provide clear experimental and theoretical evidence that the potential energy surface structure alone is the fundamental origin of the dynamics that can be observed for disordered solids, a long-standing question that has been debated for over sixty years ever since Goldstein’s seminal paper [M. Goldstein, The Journal of Chemical Physics. 51, 3728 (1969).]. Our work delivers a significant advance towards highlighting the central importance of molecular flexibility and chemical properties for developing a full understanding of the dynamics associated with the glass transition phenomenon. The glass transition underpins chemical stability and reactivity in the solid state as well as the fundamental dynamics in complex biological structures such as proteins. 

A great number of theories have been proposed that attempt to describe the dynamics of glasses across a range of temperatures, above and below the characteristic glass transition temperatures, Tg. We propose that the most suitable method for explaining the molecular dynamics across any frequency range is by considering the shape and structure of the potential energy surface, particularly the weak features such as intramolecular torsions and intermolecular librational potentials. In doing so, we show using ab initio molecular dynamics simulations that the Trepresent the confinement of the system to potential energy minima, locking the molecules into place and hindering their motion. Finally, we show that it is possible to induce crystallisation in amorphous solids by exciting the materials with terahertz radiation, which serves to 'push' the molecules over their potential barriers and thus promote crystallisation, thus allowing to control the physical properties of amorphous materials."

Chemistry preprint servers - more about the debate