Computer simulations to play a bigger role in science
First-principles based simulations in chemistry, biology, physics and materials science have enabled researchers to identify new molecules, nanomaterials and other forms of condensed matter. While current simulations capture the electronic ground state, it is important for science to simulate processes at thermally elevated temperatures for more sophisticated and thorough testing. The EU-funded TEMM1P (Computer simulations of thermally excited molecules and materials by first principles) project developed computational methods to simulate temperature-induced and high-temperature processes. It aimed for applications which involve the formation of fullerenes, thermolysis of ammonia boranes, chemical reactions of oil sands, and ion diffusion in clay-mineral nanotubes. The team also conducted mass spectrometer chemistry experiments to form new molecules with atypical bonding properties. Through these experiments, it aimed to achieve chemical reaction of methane with late transition metal and rare earth ions in order to produce molecular hydrogen from natural gas. Based on the outcomes of these experiments, which all occur at high temperature and require similar computations methods, TEMM1P transferred valuable new knowledge among project partners, fostering new synergies in the field. In addition, through an exchange programme and the use of cutting-edge supercomputer facilities, the project worked on upgrading the role of computational chemistry. It strove to take the discipline from a complementary tool used to display experimental results to making valuable predications prior to conducting advanced, expensive experiments. Among its achievements, the project successfully elaborated new software in the field of quantum chemistry. It tackled challenging application projects such as improving oil sands by reducing the need of water for oil sand exploitation to a minimum. Another such application involved fostering more efficient transport of hydrogen through a low-cost carrier system. Progress was also made in experiments on an academic level, for example by identifying how planar boron clusters can be produced from standard chemicals and investigating intriguing boding situations. Overall, the project consortium has successfully developed and tested new methods to describe thermally excited quantum systems, with a specific focus on sustainable development. It has also contributed to training early stage research and undertook to disseminate the project’s outcomes. Thanks to these efforts, computer simulations are bound to take on an increasingly leading role in science.
Keywords
First principles, computer simulations, TEMM1P, thermally excited molecules, nanomaterials, condensed matter
