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Scientists use the Photonic Chip to make virtual films of molecular motion



INDIANAPOLIS, May 30, 2018 – Scientists at the IUPUI, MIT, Nokia Bell Labs, NTT, and Bristol University in England, who led the study, have shown how an optical chip drives the movement of atoms in molecules Molecule can simulate quantum level. The study was published in the May 31 issue of the journal Nature .

The work described in the new study could lead to new methods of molecular modeling that could help in the production of new chemicals for use as pharmaceuticals

The new methods of simulation use a similarity between the vibrations of atoms in molecules and the way photons of light move in an optical chip. Based on analogies between photonics and molecular vibrations, the researchers were able to perform fascinating simulations. Building on this, they hope to create quantum simulation and modeling tools that will provide a practical advantage in the years to come.

"With this platform, in addition to the vibrations of an autonomous molecule, we can understand the effects of environment on these quantum vibrations," said study co-author and IUPUI physicist Yogesh Joglekar. "The chip allows us to study open quantum systems, an extremely difficult topic."

Understanding the behavior of molecules requires understanding how they vibrate at the quantum level. However, modeling this dynamics requires tremendous computing power beyond what exists or is expected of future generations of supercomputers.

An optical chip uses light instead of electricity and can work as a quantum computer circuit. In the study published in Nature, data from the chip enable a frame-by-frame reconstruction of atomic motions to create a virtual film about how a molecule vibrates.

"We can imagine the atoms in molecules being connected by springs," said Bristol physicist Anthony Laing, who led the project. "Throughout the molecule, the connected atoms vibrate like a complicated dance routine. At a quantum level, the energy of the dance goes up or down in precisely defined levels, as if the beat of the music were one level higher or lower. Each notch represents a quantum of vibration.

"We can program a photonic chip to mimic the vibrations of a molecule by imaging its components on the structure of a particular molecule, such as ammonia, and then simulating how a particular one is By taking many time intervals, we are essentially building a film about molecular dynamics. "

Co-lead author Chris Sparrow, who was involved in the project, noted the versatility of the simulator:" The chip can go into a few seconds can be reprogrammed to simulate different molecules.As time is a controllable parameter, we can immediately jump to the most interesting points in the movie or play the simulation in slow motion, or even rewind the simulation to determine the origins of a particular vibration pattern understand. "

The pho. used in the experiments Tonic Chip was manufactured by NTT. "Part of this study was to demonstrate techniques that go beyond the standard harmonic approximation of molecular dynamics," Laing said. "We need to develop these methods to increase the accuracy of our models in the real world."

The article lists the funding sources of all co-authors of "Simulation of Oscillation Quantum Dynamics of Molecules Using Photonics". IUPUI's Joglekar was supported by a CAREER Award from the National Science Foundation.


Source: Indiana University


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