ERC FUNDED PROJECTS

All properties of matter are ultimately governed by the forces between single atoms, but our knowledge of interatomic, and intermolecular, potentials is often derived indirectly. In 3DMOSHBOND, I outline a program of work designed to create a paradigm shift in the direct measurement of complex interatomic potentials via a fundamental reimagining of how atomic resolution imaging, and force measurement, techniques are applied. To provide a clear proof of principle demonstration of the power of this concept, I propose to map the strength, shape and extent of single hydrogen bonding (H-bonding) interactions in 3D with sub-Angstrom precision. H-bonding is a key component governing intermolecular interactions, particularly for biologically important molecules. Despite its critical importance, H-bonding is relatively poorly understood, and the IUPAC definition of the H-bond was changed as recently as 2011- highlighting the relevance of a new means to engage with these fundamental interactions. Hitherto unprecedented resolution and accuracy will be achieved via a creation of a novel layer of vertically oriented H-bonding molecules, functionalisation of the tip of a scanning probe microscope with a single complementary H-bonding molecule, and by complete characterisation of the position of all atoms in the junction. This will place two H-bonding groups “end on” and map the extent, and magnitude, of the H-bond with sub-Angstrom precision for a variety of systems. This investigation of the H-bond will present us with an unparalleled level of information regarding its properties. Experimental results will be compared with ab initio density functional theory (DFT) simulations, to investigate the extent to which state-of-the-art simulations are able to reproduce the behaviour of the H-bonding interaction. The project will create a new generalised probe for the study of single atomic and molecular interactions.

1 971 468 €

Start date: 2018-01-01, End date: 2022-12-31

Microporous materials are an important class of solid; the two main members of this family are zeolites and metal-organic frameworks (MOFs). Zeolites are industrial solids whose applications range from catalysis, through ion exchange and adsorption technologies to medicine. MOFs are some of the most exciting new materials to have been developed over the last two decades, and they are just beginning to be applied commercially. Over recent years the applicant’s group has developed new synthetic strategies to prepare microporous materials, called the Assembly-Disassembly-Organisation-Reassembly (ADOR) process. In significant preliminary work the ADOR process has shown to be an extremely important new synthetic methodology that differs fundamentally from traditional solvothermal methods. In this project I will look to overturn the conventional thinking in materials science by developing methodologies that can target both zeolites and MOF materials that are difficult to prepare using traditional methods – the so-called ‘unfeasible’ materials. The importance of such a new methodology is that it will open up routes to materials that have different properties (both chemical and topological) to those we currently have. Since zeolites and MOFs have so many actual and potential uses, the preparation of materials with different properties has a high chance of leading to new technologies in the medium/long term. To complete the major objective I will look to complete four closely linked activities covering the development of design strategies for zeolites and MOFs (activities 1 & 2), mechanistic studies to understand the process at the molecular level using in situ characterisation techniques (activity 3) and an exploration of potential applied science for the prepared materials (activity 4).

2 489 220 €

Start date: 2018-10-01, End date: 2023-09-30

Alpha shapes were invented in the early 80s of last century, and their implementation in three dimensions in the early 90s was at the forefront of the exact arithmetic paradigm that enabled fast and correct geometric software. In the late 90s, alpha shapes motivated the development of the wrap algorithm for surface reconstruction, and of persistent homology, which was the starting point of rapidly expanding interest in topological algorithms aimed at data analysis questions. We now see alpha shapes, wrap complexes, and persistent homology as three aspects of a larger theory, which we propose to fully develop. This viewpoint was a long time coming and finds its clear expression within a generalized version of discrete Morse theory. This unified framework offers new opportunities, including (I) the adaptive reconstruction of shapes driven by the cavity structure; (II) the stochastic analysis of all aspects of the theory; (III) the computation of persistence of dense data, both in scale and in depth; (IV) the study of long-range order in periodic and near-periodic point configurations. These capabilities will significantly deepen as well as widen the theory and enable new applications in the sciences. To gain focus, we concentrate on low-dimensional applications in structural molecular biology and particle systems.

1 678 432 €

Start date: 2018-07-01, End date: 2023-06-30

The Milky Way is a complex system, with dynamical and chemical substructures, where several competing processes such as mergers, internal secular evolution, gas accretion and gas flows take place. To study in detail how such a giant spiral galaxy was formed and evolved, we need to reconstruct the sequence of its main formation events with high (~10%) temporal resolution. Asterochronometry will determine accurate, precise ages for tens of thousands of stars in the Galaxy. We will take an approach distinguished by a number of key aspects including, developing novel star-dating methods that fully utilise the potential of individual pulsation modes, coupled with a careful appraisal of systematic uncertainties on age deriving from our limited understanding of stellar physics. We will then capitalise on opportunities provided by the timely availability of astrometric, spectroscopic, and asteroseismic data to build and data-mine chrono-chemo-dynamical maps of regions of the Milky Way probed by the space missions CoRoT, Kepler, K2, and TESS. We will quantify, by comparison with predictions of chemodynamical models, the relative importance of various processes which play a role in shaping the Galaxy, for example mergers and dynamical processes. We will use chrono-chemical tagging to look for evidence of aggregates, and precise and accurate ages to reconstruct the early star formation history of the Milky Way’s main constituents. The Asterochronometry project will also provide stringent observational tests of stellar structure and answer some of the long-standing open questions in stellar modelling (e.g. efficiency of transport processes, mass loss on the giant branch, the occurrence of products of coalescence / mass exchange). These tests will improve our ability to determine stellar ages and chemical yields, with wide impact e.g. on the characterisation and ensemble studies of exoplanets, on evolutionary population synthesis, integrated colours and thus ages of galaxies.

1 958 863 €

Start date: 2018-04-01, End date: 2023-03-31