59 Current news about the topic computer simulations

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More than microscopes can show

Computer simulations visualize how an essential stem cell protein opens wrapped DNA

23-Sep-2022

A key protein for converting adult stem cells into cells that resemble embryonic stem cells has been visualized in unprecedented detail by an international team of researchers around Hans Schöler and Vlad Cojocaru of the Max Planck Institute for Molecular Biomedicine in Münster. By combing ...

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Quantum chemistry on the test bench

28-Jul-2022

In the future, more and more drugs, materials and catalysts will be designed, tested and developed using computer simulations alone. However, this will require algorithms that are accurate enough to predict real-life chemistry. One particular example is catalysis, where elementary rate constants ...

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New study shows novel crystal structure for hydrogen under high pressure

Researchers identify a potential crystal phase for hydrogen solidified at extreme pressures using data science and supercomputer simulations

18-Jan-2022

Elements in the periodic table can take up multiple forms. Carbon, for example, exists as diamond or graphite depending on the environmental conditions at the time of formation. Crystal structures that have been formed in ultra-high-pressure environments are particularly important as they provide ...

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New images lead to better prediction of shear thickening

It's relevant to everything from oil & gas to pharma manufacturing to food processing to chemical manufacturing

11-Oct-2021

For the first time, researchers have been able capture images providing unprecedented details of how particles behave in a liquid suspension when the phenomenon known as shear thickening takes place. The work allows us to directly understand the processes behind shear thickening, which had ...

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RNA: A new method to discover its high-resolution structure

New research combines experimental data and molecular dynamics simulations to study biomolecules in their natural environment

16-Jun-2021

The structure of a biomolecule can reveal much about its functioning and interaction with the surrounding environment. The double-helical structure of DNA and its implications for the processes of transmission of genetic information form an obvious example. In a new study by SISSA - Scuola ...

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Quickly identify high-performance multi-element catalysts

Complex solid solution electrocatalyst discovery by computational prediction and high‐throughput experimentation

18-Feb-2021

Finding the best material composition among thousands of possibilities is like looking for a needle in a haystack. An international team is combining computer simulations and high-throughput experiments to do this. Catalysts consisting of at least five chemical elements could be the key to ...

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The origins of roughness

Origins of surface texture investigated

19-Feb-2020

Most natural and artificial surfaces are rough: metals and even glasses that appear smooth to the naked eye can look like jagged mountain ranges under the microscope. There is currently no uniform theory about the origin of this roughness despite it being observed on all scales, from the atomic ...

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How to program materials

Predict the properties of composite materials

23-May-2019

Can the properties of composite materials be predicted? Empa scientists have mastered this feat and thus can help achieve research objectives faster. This leads, for instance, to better recycling techniques and electrically conductive synthetic materials for the solar industry. Ali Gooneie ...

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Cryo-force spectroscopy reveals the mechanical properties of DNA components

12-Feb-2019

Physicists from the University of Basel have developed a new method to examine the elasticity and binding properties of DNA molecules on a surface at extremely low temperatures. With a combination of cryo-force spectroscopy and computer simulations, they were able to show that DNA molecules ...

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Spaced-out nanotwins make for stronger metals

06-Nov-2018

Researchers from Brown University and the Institute of Metals Research at the Chinese Academy of Sciences have found a new way to use nanotwins -- tiny linear boundaries in a metal's atomic lattice that have identical crystalline structures on either side -- to make stronger metals. The ...

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