Researchers at the University of South Carolina and Oak Ridge’s Nanophase Materials Sciences center have just developed a new method for improving the simulation of the dynamics of energy materials, the number one property of which is to violently release energy through chemical transformation.

These materials are undergoing fundamental research in every respect with regard to their structure and behavior. And to this day, they remain a scientific challenge in every dimension of the physical space. This is especially true at the nano scale, where the introduction of one substance into another must theoretically lead to an increase in energy.

The scientific contribution of this new method is that quantum effects are now taken into account in the dynamic analysis of atomic systems. Due to the computational difficulty of simulating them, these effects have thus far been neglected in the hope that their impact would be insignificant. Come to find out, that’s just not true, as the researchers demonstrated incidentally. “The heavier the atomic nucleus, the more valid this hypothesis,” points out Jacek Jakowski from University of Tennessee’s NICS. “But in the case of hydrogen and deuterium, which have very light nuclei, we were able to demonstrate that neglecting the quantum nature of atomic nuclei led to qualitatively different results. Hydrogen and deuterium are so light that the quantum effects are especially strong.”

Researchers have used the Kraken petaflops machine at ORNL to simulate the absorption of hydrogen by carbon (by bombarding 1000 H atoms). They noticed that, on graphene, nuclear properties are responsible for greater deuterium absorption selectivity compared to hydrogen.