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139 Current news about the topic computer simulationsrss
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A new class of membranes promises highly interesting applications in material separation, whether in biotechnology or water purification
The theoretical understanding of these polymer membranes is, however, still incomplete. Two researchers from Helmholtz-Zentrum Hereon and the University of Göttingen now present a study, published in the renowned science journal Chemical Reviews, that identifies these gaps in knowledge and shows ...
Complex solid solution electrocatalyst discovery by computational prediction and high‐throughput experimentation
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 ...
"We have created one of the largest databases of transistor materials"
Since the discovery of graphene, two-dimensional materials have been the focus of materials research. Among other things, they could be used to build tiny, high-performance transistors. Researchers at ETH Zurich and EPF Lausanne have now simulated and evaluated one hundred possible materials ...
New breakthroughs in computational quantum chemistry, hold promise for discovering catalysts that are "just right" and thousands of times faster than standard approaches
Developing catalysts for sustainable fuel and chemical production requires a kind of Goldilocks Effect - some catalysts are too ineffective while others are too uneconomical. Catalyst testing also takes a lot of time and resources. New breakthroughs in computational quantum chemistry, however, ...
Some catalysts show remarkable high activity - Thanks to water
Nanocatalysts made of gold nanoparticles dispersed on metal oxides are very promising for the industrial, selective oxidation of compounds, including alcohols, into valuable chemicals. They show high catalytic activity, particularly in aqueous solution. A team of researchers from Ruhr-Universität ...
First theoretical explanation how electrical current moves through a thin film of nanocrystals
Researchers at ETH have provided the first theoretical explanation for how electrical current is conducted in semiconductors made of nanocrystals. In the future, this could lead to the development of new sensors, lasers or LEDs for TV screens. A few years ago, we were introduced to TV screens ...
Research paves the way for simulating catalysts under reaction conditions
Computational catalysis, a field that simulates and accelerates the discovery of catalysts for chemicals production, has largely been limited to simulations of idealized catalyst structures that do not necessarily represent structures under realistic reaction conditions. New research from the ...
Computational models based on molecular structure properties
Lubricated shafts, bearings and gears only run 'like clockwork' when the components slide on a perfect lubricating film, generating as little friction, wear and energy loss as possible. To achieve this, engineers need to know the behavior of the lubricant film in the so-called tribo-contact, ...
Origins of surface texture investigated
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 ...
Behaviour of electrons in graphene nanoribbons elucidated
New materials are needed to further reduce the size of electronic components and thus make devices such as laptops and smartphones faster and more efficient. Tiny nanostructures of the novel material graphene are promising in this respect. Graphene consists of a single layer of carbon atoms and, ...