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134 Current news about the topic computer simulations

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A new theory for Semiconductors made of nanocrystals

First theoretical explanation how electrical current moves through a thin film of nanocrystals

30-Jun-2020

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 ...

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Predicting unpredictable reactions

Research paves the way for simulating catalysts under reaction conditions

11-Jun-2020

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 ...

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Characterizing and designing lubricants on the computer

Computational models based on molecular structure properties

15-Apr-2020

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, ...

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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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Electron correlations in carbon nanostructures

Behaviour of electrons in graphene nanoribbons elucidated

05-Dec-2019

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, ...

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The fast dance of electron spins

Chemists investigate the interactions of metal complexes and light

07-Oct-2019

Metal complexes show a fascinating behavior in their interactions with light, which for example is utilized in organic light emitting diodes, solar cells, quantum computers, or even in cancer therapy. In many of these applications, the electron spin, a kind of inherent rotation of the electrons, ...

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Atomically precise models improve understanding of fuel cells

Computer simulations using models based on real-world atomic structures from microscope observations shed new light on the reaction pathways in fuel cells

23-Jul-2019

Simulations from researchers in Japan provide new insights into the reactions occurring in solid-oxide fuel cells by using realistic atomic-scale models of the active site at the electrode based on microscope observations as the starting point. This better understanding could give clues on ways ...

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How acids behave in ultracold interstellar space

12-Jun-2019

Solvated acids tend to release a proton. However, they display more complex behaviour under space conditions. Bochum-based researchers from the Cluster of Excellence Ruhr Explores Solvation (Resolv), together with cooperation partners from Nijmegen, have investigated how acids interact with water ...

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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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Keep in touch, use the vacuum! How mirrors can control physics and chemistry

14-Feb-2019

Hamburg scientists’ theory of polaritonically amplified energy transfer over long distances between molecules paves the way for a new level of chemical engineering and ‘spooky chemistry’. Scientists from the Theory Department of the Max Planck Institute for the Structure and Dynamics of Matter ...

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