An article by the IQTCUB has been selected as 2017 Editors' Choice by The Journal of Chemical Physics

An article published by researchers from the Institute of Theoretical and Computational Chemistry (IQTCUB) has been selected by The Journal of Chemical Physics as a 2017 Editors’ Choice article. The 2017 JCP Editors’ Choice collection contains 73 articles selected by the editors as “the most innovative and influential articles of 2017”.

In this article, published in August, 2017, researchers from the IQTCUB, in collaboration with a team of the Institute for Mathematics of Leipzig University, have created an algorithm to determine the stress-induced breakdown or forming of molecular bonds for chemical synthesis and catalysis.

Recent developments in atomic-force microscopy have enabled researchers to apply mechanical forces to individual molecules to induce chemical reactions.
This team of researchers developed a first-of-its-kind algorithm that determines the minimum force it takes to reach the optimal bond breaking point (BBP) at the molecular level to mechanically induce a chemical reaction.

“The algorithm can be applied to any molecule, including biological molecules like proteins as well as inorganic molecules” says Josep M. Bofill, head of the IQTCUB group. This study has implications for numerous applications, including molecular machines, mechanically resilient and self-healing polymers, stress-responsive materials and catalyst designs. The algorithm can also be used to explore how external electric fields can catalyze and control chemical reactions.

The bond bending and torsion of a molecule have varying stiffness. Therefore, determining the force-bearing scaffold of a molecule, to predict, for example, the point of bond rupture in an overstretched molecule, means that different directions of the external force should be tested.

The algorithm is based on the Newton Trajectories, which come from the mathematical method of calculating the zeros of a function. In the case of the bond breaking points (BBPs), the Newton Trajectories would be located near the reaction path of the chemical reaction.

Article reference:

J. M. Bofill, J. Ribas-Ariño, S. Pablo García, W. Quapp. «An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis». The Journal of Chemical Physics, 147, 152710 (2017). Doi: 10.1063/1.4994925