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20 Current news about the topic molecular dynamics simulations

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Heavy water tastes sweet

But not to mice

08-Apr-2021

Ordinary pure water has no distinct taste, but how about heavy water - does it taste sweet, as anecdotal evidence going back to 1930s may have indicated? And if yes - why, when D2O is chemically practically identical to H2O, of which it is a stable naturally-occurring isotope? These questions ...

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A massive advance in spectrometry

Study results may lead to more accurate medical, biological, and chemical tests

21-Jan-2021

Mass spectrometers (MS) have become essential tools in chemistry and biology laboratories. The ability to quickly identify the chemical components in a sample allows them to take part in a diverse array of experiments, including radiocarbon dating, protein analysis, and monitoring drug ...

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Researchers create a photographic film of a molecular switch

Following the motion of a light-responsive molecule

22-Jun-2020

Molecular switches – they are the molecular counterparts of electrical switches and play an important role in many processes in nature. Such molecules can reversibly interconvert between two or more states and thereby control molecular processes. In living organisms, for example, they play a role ...

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Simulations Suggest Graphene Can Stretch to Be a Tunable Ion Filter

28-Nov-2018

Researchers at the National Institute of Standards and Technology (NIST) have conducted simulations suggesting that graphene, in addition to its many other useful features, can be modified with special pores to act as a tunable filter or strainer for ions (charged atoms) in a liquid. The concept, ...

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Trapping ions in graphene

Simulating simple logic for nanofluidic computing

02-Jul-2018

Invigorating the idea of computers based on fluids instead of silicon, researchers at the National Institute of Standards and Technology (NIST) have shown how computational logic operations could be performed in a liquid medium by simulating the trapping of ions (charged atoms) in graphene (a ...

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Salt boosts creation of 2-D materials

23-Apr-2018

A dash of salt can simplify the creation of two-dimensional materials, and thanks to Rice University scientists, the reason is becoming clear. Boris Yakobson, a Rice professor of materials science and nanoengineering and of chemistry, was the go-to expert when a group of labs in Singapore, China, ...

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Coupling experiments to theory to build a better battery

22-Jan-2018

Lithium-sulfur batteries are promising candidates for replacing common lithium-ion batteries in electric vehicles since they are cheaper, weigh less, and can store nearly double the energy for the same mass. However, lithium-sulfur batteries become unstable over time, and their electrodes ...

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Atomistic simulations go the distance on metal strength

29-Sep-2017

Lawrence Livermore National Laboratory researchers have dived down to the atomic scale to resolve every "jiggle and wiggle" of atomic motion that underlies metal strength. In a first of its kind series of computer simulations focused on metal tantalum, the team predicted that, on reaching certain ...

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Boron nitride foam soaks up carbon dioxide

Scientists lead effort to make novel 3-D material

18-Aug-2017

Rice University materials scientists have created a light foam from two-dimensional sheets of hexagonal-boron nitride (h-BN) that absorbs carbon dioxide. They discovered freeze-drying h-BN turned it into a macro-scale foam that disintegrates in liquids. But adding a bit of polyvinyl alcohol (PVA) ...

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High-speed FM-AFM and simulation reveal atomistic dissolution processes of calcite in water

28-Jul-2017

Calcite is one of the most abundant components of the Earth crust, the outer-most layer of the Earth, constituting as the largest carbon reservoir in the global carbon cycle in nature. Thus, large-scale dissolution of calcite would give an enormous impact on the weather, geography, aquatic ...

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