Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

Description of rotating molecules made easy

21.12.2018

Interdisciplinary team of scientists develops a new numerical technique to describe molecules in solvents

Feynman diagrams are a powerful tool in condensed matter physics. By turning highly complex equations into sets of simple diagrams, the method has established itself as one of the sharpest tools in a theoretical physicist’s toolbox.


Feynman diagrams can now be used to describe rotating molecules in solvents.

IST Austria/Birgit Rieger

Giacomo Bighin, a postdoc in the group of Mikhail Lemeshko at the Institute of Science and Technology Austria (IST Austria), has now extended the Feynman diagram technique: originally devised for subatomic particles, the simplest objects imaginable, the technique can now work with molecules, far more complex objects.

The research, which was published in the journal “Physical Review Letters”, is expected to drastically simplify the description of molecular rotations in solvents. This brings scientists one step closer to their long-term goal of understanding chemical reactions in solvents at the microscopic level and, potentially, controlling them.

Sometimes when you’re stuck on a problem, the solution could be closer than you think, for instance in a different area of the research field you are working in. But thinking across disciplines is difficult and requires a good mix of expertise and an environment that fosters such interdisciplinary collaborations.

Giacomo Bighin found such an environment at IST Austria when he, a condensed matter physicist, joined the group of Mikhail Lemeshko, a molecular physicist. The result is a new method for molecular physics, one that can greatly facilitate the description of rotating molecules in solvents and paves the way for eventually controlling their reactions.

“Molecules always rotate, and how they interact with one another depends on their relative orientation. That is, if they hit another molecule with one end, it has a different effect than if they hit it with the other end,” explains Mikhail Lemeshko.

The orientation of molecules and hence chemical reactions have already been controlled in experiments on molecular gases, but it is quite challenging to do the same in solvents.

This is a long-term goal that Mikhail Lemeshko and his group are working towards, one step at a time. The step they have just taken is about being better able to describe the rotation of a molecule in a solvent—a prerequisite for eventually controlling reactions in this environment.

Transferring the method, however, was not easy. “Feynman diagrams work for point-like particles such electrons. Point-like means that they are not affected by rotations: if you rotate an electron, it looks exactly the same as before.

Molecules, on the other hand, are more complex and can rotate and change their orientation in space” explains Giacomo Bighin. In order to transfer the method from electrons to molecules, he had to develop a new formalism. Previously, it was not known if it would even work for molecules, and adapting the method took Bighin more than a year.

Now the formalism is ready to use in chemical problems. “We expect that people from a more molecular background will see that it is now possible to study molecules in this way. The technique delivers extremely precise results in condensed matter physics, and it has the potential to achieve the same accuracy in molecular simulations,” Lemeshko adds.

About IST Austria
The Institute of Science and Technology (IST Austria) is a PhD-granting research institution located in Klosterneuburg, 18 km from the center of Vienna, Austria. Inaugurated in 2009, the Institute is dedicated to basic research in the natural and mathematical sciences. IST Austria employs professors on a tenure-track system, postdoctoral fellows, and doctoral students. While dedicated to the principle of curiosity-driven research, the Institute owns the rights to all scientific discoveries and is committed to promote their use. The first president of IST Austria is Thomas A. Henzinger, a leading computer scientist and former professor at the University of California in Berkeley, USA, and the EPFL in Lausanne, Switzerland. The graduate school of IST Austria offers fully-funded PhD positions to highly qualified candidates with a bachelor's or master's degree in biology, neuroscience, mathematics, computer science, physics, and related areas. http://www.ist.ac.at

Wissenschaftliche Ansprechpartner:

Mikhail Lemeshko
Institute of Science and Technology Austria (IST Austria)
mikhail.lemeshko@ist.ac.at

Originalpublikation:

G. Bighin, T. V. Tscherbul, and M. Lemeshko: “Diagrammatic Monte Carlo Approach to Angular Momentum in Quantum Many-Particle Systems”, Phys. Rev. Lett. 121, 165301, DOI: 10.1103/PhysRevLett.121.165301
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.121.165301

Weitere Informationen:

https://ist.ac.at/en/research/research-groups/lemeshko-group/ Website of the research group

Dr. Elisabeth Guggenberger | idw - Informationsdienst Wissenschaft

Further reports about: Electrons Feynman diagrams Molecules chemical reactions matter physics

More articles from Interdisciplinary Research:

nachricht The Internet of Things: TU Graz researchers increase the dependability of smart systems
18.02.2019 | Technische Universität Graz

nachricht Stanford researchers create a wireless, battery-free, biodegradable blood flow sensor
09.01.2019 | Stanford University

All articles from Interdisciplinary Research >>>

The most recent press releases about innovation >>>

Die letzten 5 Focus-News des innovations-reports im Überblick:

Im Focus: The taming of the light screw

DESY and MPSD scientists create high-order harmonics from solids with controlled polarization states, taking advantage of both crystal symmetry and attosecond electronic dynamics. The newly demonstrated technique might find intriguing applications in petahertz electronics and for spectroscopic studies of novel quantum materials.

The nonlinear process of high-order harmonic generation (HHG) in gases is one of the cornerstones of attosecond science (an attosecond is a billionth of a...

Im Focus: Magnetic micro-boats

Nano- and microtechnology are promising candidates not only for medical applications such as drug delivery but also for the creation of little robots or flexible integrated sensors. Scientists from the Max Planck Institute for Polymer Research (MPI-P) have created magnetic microparticles, with a newly developed method, that could pave the way for building micro-motors or guiding drugs in the human body to a target, like a tumor. The preparation of such structures as well as their remote-control can be regulated using magnetic fields and therefore can find application in an array of domains.

The magnetic properties of a material control how this material responds to the presence of a magnetic field. Iron oxide is the main component of rust but also...

Im Focus: Self-healing coating made of corn starch makes small scratches disappear through heat

Due to the special arrangement of its molecules, a new coating made of corn starch is able to repair small scratches by itself through heat: The cross-linking via ring-shaped molecules makes the material mobile, so that it compensates for the scratches and these disappear again.

Superficial micro-scratches on the car body or on other high-gloss surfaces are harmless, but annoying. Especially in the luxury segment such surfaces are...

Im Focus: Stellar cartography

The Potsdam Echelle Polarimetric and Spectroscopic Instrument (PEPSI) at the Large Binocular Telescope (LBT) in Arizona released its first image of the surface magnetic field of another star. In a paper in the European journal Astronomy & Astrophysics, the PEPSI team presents a Zeeman- Doppler-Image of the surface of the magnetically active star II Pegasi.

A special technique allows astronomers to resolve the surfaces of faraway stars. Those are otherwise only seen as point sources, even in the largest telescopes...

Im Focus: Heading towards a tsunami of light

Researchers at Chalmers University of Technology and the University of Gothenburg, Sweden, have proposed a way to create a completely new source of radiation. Ultra-intense light pulses consist of the motion of a single wave and can be described as a tsunami of light. The strong wave can be used to study interactions between matter and light in a unique way. Their research is now published in the scientific journal Physical Review Letters.

"This source of radiation lets us look at reality through a new angle - it is like twisting a mirror and discovering something completely different," says...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

VideoLinks
Industry & Economy
Event News

International Modelica Conference with 330 visitors from 21 countries at OTH Regensburg

11.03.2019 | Event News

Selection Completed: 580 Young Scientists from 88 Countries at the Lindau Nobel Laureate Meeting

01.03.2019 | Event News

LightMAT 2019 – 3rd International Conference on Light Materials – Science and Technology

28.02.2019 | Event News

 
Latest News

Solving the efficiency of Gram-negative bacteria

22.03.2019 | Life Sciences

Bacteria bide their time when antibiotics attack

22.03.2019 | Life Sciences

Open source software helps researchers extract key insights from huge sensor datasets

22.03.2019 | Information Technology

VideoLinks
Science & Research
Overview of more VideoLinks >>>