Modern computer games consoles have controllers that vibrate – when you crash your car in a racing game or get shot in a shoot-em-up, you get a jolt through your fingers, which is designed to increase the realism of the game and enhance your experience.

Imagine if you could do the same thing with chemistry. You sketch out some molecules, then move them together to see if (or how) they will react. As virtual electron clouds approach each other, they push back, resisting your efforts to push them any closer. You try different angles until you find the right geometry, or push hard enough to force them to react with each other.

All the while, in the background, the computer is making quantum chemical calculations in real time. This is Markus Reiher’s vision of the future. Together with his team at the Swiss Federal Institute of Technology (ETH) in Zurich, he is developing ‘haptic quantum chemistry’ systems. This involves both working out ways to speed up quantum chemical calculations to the point where they can be done in real time, but also developing ways of translating those calculations into a physical feedback system that exploits our incredibly sensitive sense of touch.

The pen of the haptic device translates quantum calculations into force feedback to ‘feel’ what’s going on in a reaction   © Wiley-VCH

At the moment, the system is controlled by a pen-like device, but Reiher has visions of taking it into three dimensions using hardware developed for virtual reality simulations.

Such physical feedback would be a much more intuitive way for chemists to learn and explore reaction mechanisms and map out potential energy surfaces. Trying to work out whether your latest synthesis plan is reasonable? Give it a go in the virtual world first. Stuck on a reaction mechanism homework problem? Feel your way to the answer.

Of course, there are computational, theoretical and technological hurdles to get over, but the chemists have an advantage – they can feed off the resource-hungry world of video games to provide the hardware and computational power. Using chips developed to handle the graphics engines of realistic games means that massive numbers of calculations can be done in parallel.

When my tutors said that synthetic chemistry is something you ‘just get a feel for’, I don’t think this is quite what they had in mind, but I’m definitely looking forward to the day when I can.

Phillip Broadwith

                  

Source:
http://prospect.rsc.org/blogs/cw/2013/02/04/quantum-chemistry-takes-on-virtual-reality/