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Primeur weekly 2017-07-24

Focus

20th Birthday celebrating OpenMP still welcoming new members ...

Fujitsu's processor roadmap is hitting new targets for Deep Learning ...

Focus on Europe

New FPGA programming method delivers five times more computing power ...

Gazprom Neft to utilise capacity at the St Petersburg Polytechnic University supercomputer ...

Tenfold connectivity increase between Ukraine and European research and education network ...

Newly improved Brain Simulation Platform now online ...

Joeri van Leeuwen received a grant and in-kind expertise from the eScience Center for his astronomy project AA-ALERT ...

Middleware

Bright Computing and Brazil-based AMT sign partnership agreement ...

Hardware

7th International Women in HPC workshop ...

IBM scientists observe elusive gravitational effect in solid-state physics ...

New Supermicro Rack Scale Design (RSD) supports high-density, high-performance pooled NVMe storage ...

Inspur announced the new M5 series servers to get businesses ready for the new era of intelligent computing ...

Women, leadership and Flash - Panel and networking event ...

Applications

3D models help scientists gauge flood impact ...

Pulses of electrons manipulate nanomagnets and store information ...

Flashes of light on the dark matter ...

Titan simulations show importance of close 2-way coupling between human and Earth systems ...

A firefly's flash inspires new nanolaser light ...

Simulation reveals universal signature of chaos in ultracold reactions ...

Massive simulation shows HIV capsid interacting with its environment ...

ANSYS, Saudi Aramco and KAUST shatter supercomputing record ...

Scientists use "Piz Daint" simulations to track heavy summer precipitation from the Mediterranean ...

Fernanda Foertter elected SIG HPC Education Vice Chair ...

The Cloud

IBM expands global Cloud data centre presence with four new facilities ...

The Cloud comes to you: AT&T to power self-driving cars, AR/VR and other future 5G applications through edge computing ...

Teradata acquires San Diego-based start-up StackIQ to strengthen Teradata Everywhere and IntelliCloud capabilities ...

IBM mainframe ushers in new era of data protection ...

Solarflare lets server racks match connectivity of a human neuron ...

New high speed interface connects IBM Z to IBM storage systems ...

Oracle significantly expands Cloud at Customer with PaaS and SaaS services to help customers in their journey to the Cloud ...

Simulation reveals universal signature of chaos in ultracold reactions


A two-dimensional slice of the potential energy surface for the K + KRb reaction. The reaction proceeds from right to left. In the intermediate region a deep well is clearly visible which leads to chaotic motion. Credit: Los Alamos National Laboratory.
19 Jul 2017 Los Alamos - Researchers have performed the first ever quantum-mechanical simulation of the benchmark ultracold chemical reaction between potassium-rubidium (KRb) and a potassium atom, opening the door to new controlled chemistry experiments and quantum control of chemical reactions that could spark advances in quantum computing and sensing technologies.

"We found that the overall reactivity is largely insensitive to the underlying chaotic dynamics of the system", stated Brian Kendrick of Los Alamos National Laboratory's Theoretical Division, "This observation has important implications for the development of controlled chemistry and for the technological applications of ultracold molecules from precision measurement to quantum computing."

The research addressed open questions about whether chemical reactions occur at a billionth of a degree above absolute zero and whether the outcome can be controlled. Scientists worldwide are addressing these questions experimentally by cooling and trapping atoms and molecules at temperatures close to absolute zero and allowing them to interact chemically. This field of chemistry, widely referred to as ultracold chemistry, has become a hotbed for controlled chemistry experiments and quantum control of chemical reactions, the holy grail of chemistry.

In a pioneering experiment in 2010, groups at Colorado's JILA - formerly known as the Joint Institute for Laboratory Astrophysics - were able to produce an ultracold gas of KRb molecules at nano-Kelvin temperatures. By merely flipping the nuclear spin of a KRb molecule they demonstrated that the ultracold reaction between these molecules could be turned on or off - a perfect illustration of controlled on-demand chemistry.

But theoretical calculations of the reaction dynamics for such systems pose a daunting computational challenge. The calculations of the K + KRb reaction provide new insights into the reaction dynamics that is not revealed in the experiments - that the rotationally resolved reaction rates exhibit a statistical (Poisson) distribution.

A fascinating finding of their study, Brian Kendrick noted, is that while the overall reactivity is governed by the long-range forces, the rotational populations of the product K2 molecule are governed by chaotic dynamics at short-range. "The chaotic dynamics appears to be a general property of all ultracold reactions involving heavy alkali molecules", stated Brian Kendrick, "so the rotational populations of all such reactions will exhibit the same Poisson distribution."

This new, fundamental understanding of ultracold reactions will guide related technological applications in quantum control/computing, precision measurement and sensing important to the Los Alamos missions in information science and technology and global security.

The paper " Universality and chaoticity in ultracold K + KRb chemical reactions " was published in the journalNature Communications. It is by James Croft and Nadulvalath Balakrishnan of the University of Nevada, Las Vegas; Costas Makrides, Ming Li, and Svetlana Kotochigova of Temple University; Aleksandr Petrov of St. Petersburg State University; and Brian Kendrick of Los Alamos.

Support for this research is from the Laboratory Directed Research and Development program at Los Alamos, as well as the Army Research Office's Multidisciplinary University Research Initiative, the National Science Foundation, and the US Air Force Office of Science.
Source: DOE/Los Alamos National Laboratory

Back to Table of contents

Primeur weekly 2017-07-24

Focus

20th Birthday celebrating OpenMP still welcoming new members ...

Fujitsu's processor roadmap is hitting new targets for Deep Learning ...

Focus on Europe

New FPGA programming method delivers five times more computing power ...

Gazprom Neft to utilise capacity at the St Petersburg Polytechnic University supercomputer ...

Tenfold connectivity increase between Ukraine and European research and education network ...

Newly improved Brain Simulation Platform now online ...

Joeri van Leeuwen received a grant and in-kind expertise from the eScience Center for his astronomy project AA-ALERT ...

Middleware

Bright Computing and Brazil-based AMT sign partnership agreement ...

Hardware

7th International Women in HPC workshop ...

IBM scientists observe elusive gravitational effect in solid-state physics ...

New Supermicro Rack Scale Design (RSD) supports high-density, high-performance pooled NVMe storage ...

Inspur announced the new M5 series servers to get businesses ready for the new era of intelligent computing ...

Women, leadership and Flash - Panel and networking event ...

Applications

3D models help scientists gauge flood impact ...

Pulses of electrons manipulate nanomagnets and store information ...

Flashes of light on the dark matter ...

Titan simulations show importance of close 2-way coupling between human and Earth systems ...

A firefly's flash inspires new nanolaser light ...

Simulation reveals universal signature of chaos in ultracold reactions ...

Massive simulation shows HIV capsid interacting with its environment ...

ANSYS, Saudi Aramco and KAUST shatter supercomputing record ...

Scientists use "Piz Daint" simulations to track heavy summer precipitation from the Mediterranean ...

Fernanda Foertter elected SIG HPC Education Vice Chair ...

The Cloud

IBM expands global Cloud data centre presence with four new facilities ...

The Cloud comes to you: AT&T to power self-driving cars, AR/VR and other future 5G applications through edge computing ...

Teradata acquires San Diego-based start-up StackIQ to strengthen Teradata Everywhere and IntelliCloud capabilities ...

IBM mainframe ushers in new era of data protection ...

Solarflare lets server racks match connectivity of a human neuron ...

New high speed interface connects IBM Z to IBM storage systems ...

Oracle significantly expands Cloud at Customer with PaaS and SaaS services to help customers in their journey to the Cloud ...