Simulation of chiral ordering process by Monte Carlo methods

Chiral heterogeneous catalysts are mostly fabricated from chiral molecules on a metal support. They play a crucial role in intermediate reactions in the fabrication of pharmacies, itself and important part of today's health economy. However, the key parameters in the fabrication of these catalysts, a requirements for their rational design, are still poorly understood despite years of experimental research. In essence, such an understanding can only come from high-level simulations. Here, we present the first predictions about the structure of such a catalyst, tartaric acid on a copper support, over the whole phase space of temperature and coverage. Interestingly, we find that molecular vibrations play a key role in the ensuing ordered structures, and that tuning the fabrication temperature should allow for a wide range of molecular separations, which can be targeted at specific molecules and reactions in chiral heterogeneous catalysis.

Autorentext

Young scientist currently doing research at Western University (London,CA). He has worked for Werner Hofer (Liverpool, UK) and John Polanyi, Nobel laureate of Chemistry (Toronto, CA). Serge has theoretically shown why organic molecules that contain easy to break bonds between carbon and chlorine react in pairs rather than as single molecules.