Image of the week: particles in a box

By Thomas Farrell on December 1, 2015

To be able to control chemical reactions on a quantum level holds huge potential for redesigning chemical synthesis and a host of other applications. An established way of doing this is through the use of laser pulses interacting with molecules. Theoretical simulation is needed to understand the processes involved – in the case of a reaction in solution, simulation of the solvent is needed. In a recent paper published in JPhysB, Keefer et al investigate a simulation algorithm using the reaction of cyclohexanone (ChnO) and trimethylaluminium (AlMe³) in a solution of tetrahydrofuran (THF) controlled using a single shaped laser pulse.

Full size cubic MD simulation box with reactant and solvent.

Full size cubic MD simulation box with a side length of 40 Å. The reactant is located and frozen in the middle of the box, with the solvent molecules moving around it.

The image above shows a snapshot of the molecular dynamics (MD) simulation they use. The reactant is fixed in the centre surrounded by the solvent. The solvent is simulated by MD trajectories.

Read the full paper: A multi target approach to control chemical reactions in their inhomogeneous solvent environment
Read more on this subject in our Special Issue on Coherence and Control in the Quantum World

This work is licensed under a Creative Commons Attribution 3.0 Unported License

Front Image and article image: Full size cubic MD simulation box with a side length of 40 Å. The reactant is located and frozen in the middle of the box, with the solvent molecules moving around it, adapted from Daniel Keefer et al 2015 J. Phys. B: At. Mol. Opt. Phys. 48 234003. Copyright IOP Publishing Ltd 2015.