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Computer modelling for molecular science — with Sir Richard Catlow

High-performance, realistic computer simulations are crucially important for science and engineering, even allowing scientists to predict how individual molecules will behave.

Watch the Q&A here: https://youtu.be/aRGH5lC0pLc.
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Scientists have always used models. Since the ancient Ptolemaic model of the universe through to renaissance astrolabes, models have mapped out the consequences of predictions. They allow scientists to explore indirectly worlds which they could never access.

Join Sir Richard Catlow as he explores how high-performance computer simulations have transformed the way scientists comprehend our world. From testing hypotheses at planetary scale to developing a personalised approach for the fight against Covid.

0.00 Intro and history of scientific modelling.
7.34 Examples of computer models in science and engineering.
16:10 Modelling molecules and materials.
20:25 Using modelling for crystallography.
28:14 Genetic algorithms for predicting crystal structures.
32:32 Lawrence Bragg and the bubble raft.
36:24 High performance computer modelling of materials.
41:18 Modelling of nanostructures and nanoparticles.
44:34 High energy density batteries.
51:04 Three challenges for modelling.

This Discourse was recorded at the Ri on 27 May 2022.

Astronomers Discover Missing Link: Water on Earth Is Even Older Than Our Sun

Using the Atacama Large Millimeter/submillimeter Array (ALMA

The Atacama Large Millimeter/submillimeter Array (ALMA) is the largest ground-based facility for observations in the millimeter/submillimeter regime in the world. ALMA comprises 66 high-precision dish antennas of measuring either 12 meters across or 7 meters across and spread over distances of up to 16 kilometers. It is an international partnership between Europe, the United States, Japan, and the Republic of Chile.

Tracing the history of water in planet formation back to the interstellar medium

Scientists studying a nearby protostar have detected the presence of water in its circumstellar disk. The new observations made with the Atacama Large Millimeter/submillimeter Array (ALMA) mark the first detection of water being inherited into a protoplanetary disk without significant changes to its composition. These results further suggest that the water in our solar system formed billions of years before the sun. The new observations are published today in Nature.

V883 Orionis is a located roughly 1,305 light-years from Earth in the constellation Orion. The new observations of this protostar have helped scientists to find a probable link between the water in the interstellar medium and the water in our solar system by confirming they have similar composition.

“We can think of the path of water through the universe as a trail. We know what the endpoints look like, which are water on planets and in comets, but we wanted to trace that trail back to the origins of water,” said John Tobin, an astronomer at the National Science Foundation’s National Radio Astronomy Observatory (NRAO) and the lead author on the new paper.

Astronomers detect water molecules swirling around a star

A nearby star system is helping astronomers unravel the mystery of how water appeared in our solar system billions of years ago.

Scientists observed a young star, called V883 Orionis, located 1,300 light-years away using the Atacama Large Millimeter/submillimeter Array of telescopes, or ALMA, in northern Chile.

The star is surrounded by a planet-forming disk of cloud of gas and dust leftover from when the star was born. Eventually, material in the disk comes together to form comets, asteroids and planets over millions of years.

Floating Frogs

Year 1997 Basically this detailed the use of magnetism to levitate frogs.


When pigs fly? That could be sooner than you think. A group of researchers in the Netherlands and in England has made a frog levitate in a magnetic field. Although the feat might seem no more than a curiosity, researchers say that the floating amphibians may lead the way to a cheap alternative to space-based science experiments.

Many materials are diamagnetic—that is, when placed near a magnet, their atoms fight the magnetic field, and the object tries to scoot away. If such a material is placed in a strong enough magnetic field, it levitates. Superconductors, for example, are perfect diamagnets and can levitate over even weak magnets, which is why levitating trains like those in Japan can fly over the tracks. Organic material like living cells is very weakly diamagnetic, says J. C. Maan, a physicist at the University of Nijmegen in the Netherlands. So he and colleagues employed a very strong magnet (chiefly used for crystallography experiments) to float the frog. It took 16 teslas—a very powerful field indeed—to lift the confused amphibian off the ground.

“It’s a little surprising how easy it is to do this,” says James Brooks, a physicist at the National High Magnetic Field Laboratory in Tallahassee, Florida. “It’s not incredibly exotic equipment. Any scientist who is awake will ask ‘What can I do with this?’” Brooks notes that the magnetic fields might provide a way to study materials in milligravity—without sending them into space—because the levitating object is in a net zero field. Researchers could study the effects of microgravity on crystal growth and also on the growth and development of living cells, without costly space missions.

South Korea Maps Out Plan to Become Major Space Player by 2045

South Korea’s giant leap into space started with a small step on the internet.

With treaties banning certain tech transfers, South Korea’s rocket scientists turned to a search service to find an engine they could mimic as the country embarked on an ambitious plan to build an indigenous space program. The nation launched its first home-grown rocket called Nuri in October 2021.

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