PEOPLE

Research Summary:

See Professor De Vita's latest Research Highlights here:

Supramolecular Self-Assembly Driven by Electrostatic Repulsion: The 1D Aggregation of Rubrene Pentagons on Au(111).

Using stress corrosion as an atomic-scale scalpel.

Local work-function portrait of a metal-organic nano-contact.

Low speed fracture instabilities in a brittle crystal.




Theoretical computational research on nanometre-scale systems of technological interest, in close connection with materials science, surface science and the biological sciences. This involves developing and applying electronic-structure-based molecular dynamics techniques using massively parallel computing. Two main research lines: 1) Hybrid methods for multi-scale materials modelling. The group develops a hybrid (classical + quantum) method suitable for the atomistic simulation of large systems, in collaboration with the University of Cambridge. The method is based on the use of space and time-embedded quantum calculations to incorporate highly accurate information into a less precise force model at run time during the simulations. This ``learn on the fly" (LOTF) scheme is especially effective for tackling multi-scale materials science problems like crack propagation and stress corrosion in covalent materials. Applications to date have included investigations of the diffusion of point defects and dislocations, crack propagation instabilities, surface reconstructions, and ion-implantation-induced platelet formation. Current research is focused on the chemo-mechanics of structural oxides and oxide interfaces, mostly fracture in minerals and advanced functional glasses. 2) Self-assembly of supramolecular nanostructures. These are complex phenomena mimicking the self-organising properties of living matter. The theoretical work is mostly carried out in collaboration with experimental groups using STM techniques. Applications to date have investigated molecular clusters, 2D enantioselective self-replication mechanisms, enantiomorphic ordering, assembly-driven surface restructuring, nanotube functionalisation assembly, nanoporous assembly structures, deprotonation induced phase transition, and stereoselective assembly of biological molecules. Current research addresses the effects of long-range electrostatic interactions on organic supramolecular self-assembly, relevant for metal organic contacts technology in organic electronics.

Keywords:

Chemo-Mechanical Processes, Fracture, Plasticity, Stress Corrosion, Supramolecular Self-Assembly, Learn On The Fly (LOTF)

Group: