 | Presentation |
In the coming decade, theory and modelling that harness massive advances in high performance computing to rapidly predict materials properties and functionality will enable an unprecedented acceleration in discovery, development and innovation in the materials sciences, powering new technologies in the energy, environment and health sectors.
In recognition of this, computationally accelerated materials discovery - the Materials Genome Initiative - is one of the two major research thrust areas in the US that are slated for large scale support in the next 5-10 years. Similar initiatives are underway in Europe and Asia.
The term materials genome was manifestly borrowed and adapted from biology. However, just as biological function (phenotype) results from much more than just the influence of the primary genetic code, materials function goes well beyond the basic ‘code’ of perfect crystal structures.
Hence, one must consider a broader scope as part of the computational agenda for materials discovery: including synthesis, metastable and imperfectly assembled phases, defects, dopants, excited states and dynamics in order to truly aid in the accelerated development of functional materials and technologies.
Integrated Materials Design captures this intent: to implement a powerfully integrated program of materials synthesis, characterization, and testing leading to scaleable implementation – aided and enhanced at all stages by theory and computation.
In his talk Prof Sean Smith provides an overview of research involving his group and collaborating partners in Australia and the US that reveals the concept of an integrated theoretical and experimental approach to accelerating the discovery of new material functionalities and new functional materials.
Topics covered include new hybrid 2-dimensional materials; electrocatalytic CO2 capture; as well as characterizing charged dendrimer structure, dynamics and interactions with short strand RNA for gene silencing.