Accelerating chemical simulations

Snippets

CHEMICAL FINGERPRINTS

Drastic advances in research of artificial intelligence have led to a wide range of fascinating developments in this area over the last decade. One such is the infrared spectroscopy, which is one of the most valuable experimental methods that was able to gain insight into the world of molecules. Infrared spectra are chemical fingerprints that provide information on the composition and properties of substances and materials.

While quantum chemical calculations in principle enable extremely precise prediction of infrared spectra, their applicability in practice is made difficult by the high computational effort needed. For this reason, reliable infrared spectra can only be calculated for relatively small chemical systems. Researchers have now found a way to accelerate these simulations using artificial intelligence. For this purpose, so-called artificial neural networks are used. These are able to learn the complex quantum mechanical relationships. This way, scientists can carry out simulations within a few minutes.

A VIEW FROM SPACE

Earth from an asteroid

As it slingshotted past Earth recently on its journey to an asteroid, NASA’s Osiris-Rex spacecraft took a moment to admire the view — from 1,06,000 miles away. A composite image was taken by an onboard camera as the spacecraft flew past the planet. At the top of the image there are several black vertical streaks, the result of the camera’s short exposure times. According to NASA, the camera’s rapid exposures are necessary when taking a picture of something as bright as our blue planet.

DOCUMENTARY

Kingdom of Saturn: Cassini’s Epic Quest

The Cassini spacecraft was sent on its way to Saturn in 1997. Since then, she has travelled nearly four billion kilometres, delivered a probe to a toxic moon, discovered fantastical structures on the planet’s icy rings, and studied the startling atmosphere on a tiny moon. Kingdom of Saturn: Cassini’s Epic Quest offers a look into the people who laid the mission’s groundwork and how the probe connected with people on Earth.

It also shows viewers how Cassini’s investigations of Saturn have not only helped scientists understand Earth’s solar system, but also planetary systems around other stars. The documentary can be watched at www.amazon.com/dp/B071K9RJ1K.

HEATED ANCIENT SEAFLOOR

Mars study yields clues to possible cradle of life

The discovery of evidence for ancient sea-floor hydrothermal deposits on Mars identifies an area on the planet that may offer clues about the origin of life on Earth. A report published in the journal Nature Communications examines observations by NASA’s Mars Reconnaissance Orbiter (MRO) of massive deposits in a basin on Mars. The authors interpret the data as evidence that these deposits were formed by heated water from a volcanically active part of the planet’s crust entering the bottom of a large sea long ago.

Today, Mars does not have standing water or any volcanic activity. Researchers estimate an age of about 3.7 billion years for the Martian deposits attributed to seafloor hydrothermal activity.

Observations by MRO’s Compact Reconnaissance Spectrometer for Mars provided the data for identifying minerals in massive deposits within Mars’ Eridania basin, which lies in
a region with some of Mars’ most ancient exposed crust. The mix of minerals identified from the spectrometer data led to identifying possible seafloor hydrothermal deposits.

The area has lava flows that post-date the disappearance of the sea. The researchers cite these as evidence that this is an area of Mars’ crust with a volcanic susceptibility that also could have produced effects earlier, when the sea was present.

HYDROPONICS

Salt tolerance of lentil genotypes

Lentils are an edible pulse cultivated as a staple food throughout India, Sri Lanka, Pakistan, Bangladesh and Nepal. In a new study, scientists from the Indian Council of Agricultural Research have evaluated 162 genotypes including wild accessions, landraces, breeding lines and cultivars of lentils for their salt tolerance. This was based on their morphological, anatomical, physiological and molecular characteristics. The researchers evaluated the genotypes under hydroponics, where plants are grown without soil but only mineral-enriched nutrient water, and under field experiments.

The study reveals that growing plants in hydroponics helps in distinguishing the salt tolerant varieties from their non-tolerant counterpart at the seedling stage. The important finding of the study was that out of the 162 genotypes studied, the wild accession ILWL-137 and the breeding line PDL-1 genotypes proved to be more salt tolerant, whereas the cultivated lines turned out to be salt sensitive.