The selected article is part of a project based on the computational study of tubular organic nanostructures: self-assembly and nanotechnology properties, funded by the Spanish State Programme for the promotion of excellence in scientific and technical research from the Ministry of Economy, Industry and Competitiveness (MINECO) from 2015 to 2018.
One of the main goals of the project is to understand how and why matter, especially organic molecules, behaves at a nanometric scale, as it does. "While it is perfectly understood how atoms join together to form molecules, we know little about how the latter are optimally packaged in a solid state, making the most of available space and how, at the same time, they leave a gap between neighbouring molecules, UA researcher Juan Carlos Sancho-García said. And why is this so? "The so-called weak interactions or forces of van der Waals operate through this space and their correct calculation is extremely complex as well as determining to be able to predict the matter structure at that scale (0.000000001 m) ", he explained.
As an innovative aspect, the article perfects expressions to calculate the energy of any system regardless of its composition and the type of forces that operate among its components, thus including these weak interactions naturally. "Expressions are applied, for example, to the DNA components or bases or to finite models of materials such as graphene, providing highly accurate results," Sancho-García added.
Understanding these interactions is one of the most relevant and comprehensive steps in applied nanotechnology since, according to Juan Carlos Sancho-García, "after all, by way of example, a good part of cellular interactions such as the passage of proteins through membranes, or among materials for the formation of monolayers or nanostructured materials, have as their origin those kind of interactions so weak though so vital for today's chemistry. ".
The work publishe don th ecover of international journal Physical Chemistry Chemical Physics is the result of a joint work with Spanish, French and Italian researchers from the University of Alicante (UA), the National Chemical Engineering Institute in Paris (ENSCP) and the Italian Institute of Technology (IIT) in Genoa.
Research Group in Quantum Chemistry
The Research Group in Quantum Chemistry is assigned to the University of Alicante Department of Physical Chemistry from its creation in 1981. Led by Emilio San-Fabian Maroto, the team of researchers is made up by Ángel José Pérez-Jiménez and Juan Carlos Sancho-García who integrate the group from 2002 and 2004, respectively, thanks to the creation at that time of the Ramón & Cajal Programme by the former Ministry of Science & Technology.
"Since all our work needs high-performance computers, the lines of research have been adapted to the explosive development of the computational resources we have experienced in the last decades," the research group pointed out. "We have gone from investigate atomic and small molecule properties on to study nanomaterials, complex biomolecules, inclusion or supramolecular compounds that have allowed us to focus our studies in the field of Nanotechnology or Organic Electronics, just to quote two of the most recent ones", they said.