The process of preparing designer molecules is a tedious and consuming task, it has taken the scientific world ‘forever’ to reach this point. There were several scientists who took on several ideas and concepts, created the prototypes but had to step back because of constant drawback and failures. It was the inclusion of computers and digital technologies that brought final change to the scene. Their huge data processing capabilities and speed gave a new hope to scientists and researchers and changed their approach to several things including molecules.
The heavy and most tedious part of one such calculation has been completed by computers in this respect. The best advantage of this efficiency was recently taken by a team of researchers at Harvard, Samsung, and MIT that was trying to identify some new molecules for blue colored OLEDs. The team initiated the process with some 1.6 million molecules called ‘candidates’ and refined those with ‘a simple quantum chemical calculation’. From a distance, this may look like a simple equation, but its completion still took 12 hours for computing the color and brightness suitability for each molecule.
Finally, the team was able to narrow down the field to quite an extent. It claims to have identified ‘hundreds’ of molecules that have ability to perform way better than the ones that are currently in use. Batteries is another segment where this concept will have way better benefits. There are approximately 110 possible material combinations that can be used in creation of new kind of batteries, however, they have obtained practical usage for just 30 out of those. Utilization of computer models in checking their practicality is one of the best methods. The same strategy has been adopted by the best battery makers Ilika. It created datasets that defined how materials families performed. As per the team working on it, creation of datasets for defining the performance of families, the characterization, potential testing of materials becomes quick and easy as compared to the customary techniques.
Since most technology domains, along with electronics, are in dire need of materials offering better performance than present day range of products, it is rational to use processing power that is accessible for identification of ‘designer molecules.