Friday, 8 July 2011

Chemistry Central Journal conferences in July

The broad, multidisciplinary nature of Chemistry Central Journal means that we are always interested in research that links together work from different subject areas. That is why next week, we will be attending conferences onThe Science of Ageing – Global Progress, and Catalysis and Sensing for the Environment (CASE).
The Science of Ageing takes place in Brighton, UK from 11th–14th July and is being co-organised by Lizzy Ostler, Section Editor for Chemistry Central Journal. Studies into ageing have traditionally been dominated by biological research groups, but in recent years, the potential impact of chemical analysis and small molecule interventions has become widely recognised. Research into ageing spans the full range of chemistry and there are an increasing number of chemists working in this area.
To highlight this, Chemistry Central Journal has organised a lunch reception on the penultimate day of the meeting specifically for the chemists who are attending. Here, we will formally announce a new thematic series on Chemistry of Ageing to recognise the growing contributions that chemists are making to the field.
The CASE meeting is a one-day conference at the University of Birmingham, UK organised by Chemistry Central Journal Editorial Board Member John Fossey. In addition to the more traditional lectures, the conference will feature three lightning sessions, in which the speaker must deliver 20 slides with just 20 seconds allowed per slide. The lightning sessions, powered by Chemistry Central Journal, are an example of the changing way in which chemistry is communicated.

Toward a More Efficient Use of Solar Energy

 The exploitation and utilization of new energy sources are considered to be among today's major challenges. Solar energy plays a central role, and its direct conversion into chemical energy, for example hydrogen generation by water splitting, is one of its interesting variants. Titanium oxide-based photocatalysis is the presently most efficient, yet little understood conversion process. In cooperation with colleagues from Germany and abroad, scientists of the KIT Institute for Functional Interfaces (IFG) have studied the basic mechanisms of photochemistry by the example of titania and have presented new detailed findings.
                                          Even though hydrogen production from water and sunlight by means of oxide powders has been studied extensively for several decades, the basic physical and chemical mechanisms of the processes involved cannot yet be described in a satisfactory way. Together with colleagues from the universities of St. Andrews (Scotland) and Bochum and Helmholtz-Forschungszentrum Berlin, scientists at KIT's Institute for Functional Interfaces, headed by Professor Christof Wöll, have succeeded in gathering new findings on the fundamental mechanisms of photochemistry on titanium dioxide (TiO2


Titanium dioxide, or titania, is a photoactive material occurring in nature in the rutile and anatase modifications, the latter of which being characterized by a ten times higher photochemical activity. When the white TiO2 powder, which is also used as a pigment in paints and sunscreens, is exposed to light, electrons are excited and can, for example, split water into its components oxygen and hydrogen. The hydrogen produced in that way is a "clean" energy source: No climate-killing greenhouse gases are generated but only water is produced during combustion. Titanium dioxide is also used to manufacture self-cleaning surfaces from which unwanted films are removed through photochemical processes triggered by incident sunlight. In hospitals, this effect is used for sterilizing specially coated instruments by means of UV irradiation 

So far, the physical mechanisms of these photochemical reactions on titania surfaces and especially the reason for the much higher activity of anatase could not be explained. The powder particles used in photoreactors are as tiny as a few nanometers only and are thus too small for use in studies by means of the powerful methods of surface analysis. By using instead mm-sized single-crystal substrates, the researchers were for the first time able to precisely study photochemical processes on the surface of titanium dioxide by means of a novel infrared spectrometer.
Using a laser-based technique, the scientists, in addition, determined the lifetime of light-induced electronic excitations inside the TiO2 crystals. According to Professor Christof Wöll, Head of the IFG, exact information about these processes is of great importance: "A short lifetime means that the excited electrons fall back again at once: We witness some kind of an internal short circuit. In the case of a long lifetime, the electrons remain in the excited state long enough to be able to reach the surface of the crystal and to induce chemical processes." Anatase is particularly well suited for the latter purpose because it is provided with a special electronic structure that prevents "internal short circuits."
Knowledge of this feature will allow the researchers to further optimize shape, size, and doping of anatase particles used inside photoreactors. The objective is to develop photoactive materials with higher efficiencies and longer lifetimes: "The results obtained by Professor Wöll and his co-workers are of great importance regarding the generation of electrical and chemical energy from sunlight, and especially regarding the optimization of photoreactors," says Professor Olaf Deutschmann, spokesman of the Helmholtz Research Training Group on "Energy-related Catalysis

QuantumWise

When Every Atom MattersPDFPrintE-mail

First-principles simulation software for nanoscience

Atomistix ToolKit (ATK) from QuantumWise is a software package that offers unique capabilities for simulating electrical transport properties of nanodevices on the atomic scale. Based on an open architecture which integrates a powerful scripting language with a graphical user interface, ATK is a comprehensive platform for studies in nanoelectronics, using methods that range from both accurate quantum-mechanical first-principles and fast semi-empirical methods to classical potentials for very fast geometry optimizations and molecular dynamics calculations.
A special focus is placed on treating large-scale systems, with several thousand atoms. Moreover, ATK includes a very advanced electrostatic model to allow realistic simulations of nanoscale transistor structures.
ATK also offers basic electronic structure calculations, including geometry optimization, of molecules and periodic structures like bulk crystals, nanotubes, slabs, etc.
The software is used by over 100 research groups at leading universities, government labs, and electronics companies around the world, in a wide range of application areas. Since 2006, over 300 scientific articles were published using ATK, and many new unique features are planned for release during 2011.

NMR/MRI Applied to Microfluidic Chromatography


ScienceDaily (July 6, 2011) — By pairing an award-winning remote-detection version of NMR/MRI technology with a unique version of chromatography specifically designed for microfluidic chips, researchers with the U.S. Department of Energy (DOE)'s Lawrence Berkeley National Laboratory (Berkeley Lab) have opened the door to a portable system for highly sensitive multi-dimensional chemical analysis that would be impractical if not impossible with conventional technologies.

Alexander Pines, a faculty senior scientist in Berkeley Lab's Materials Sciences Division and the Glenn T. Seaborg Professor of Chemistry at the University of California (UC) Berkeley, is one of the word's foremost authorities on NMR (nuclear magnetic resonance) and its daughter technology, MRI (Magnetic Resonance Imaging). In this latest development, he led a collaboration in which a remote detection NMR/MRI technique that can rapidly identify the chemical constituents of samples in microfluidic "lab-on-a-chip" devices was used to perform analyses in a microscale monolithic chromatograph column.
"We have presented the first demonstration that a monolithic chromatograph column can be used to separate small molecules on a timescale that is compatible with NMR/MRI detection, an important first step to portable chromatographic devices," says Vikram Bajaj, a project scientist in the Pines' group who is the corresponding author of a paper describing this work in the journal Analytical Chemistry.
The Analytical Chemistry paper is titled "Remotely Detected NMR for the Characterization of Flow and Fast Chromatographic Separations Using Organic Polymer Monoliths." Co-authoring the paper with Pines and Bajaj were Thomas Teisseyre, Jiri Urban†, Nicholas Halpern-Manners, Stuart Chambers and Frantisek Svec.
Chromatography is one of the indispensable tools of chemistry. By dissolving sample into a fluid -- called the "mobile phase" -- and flushing it through a solid medium -- called the "stationary phase" -- chemists can separate the sample's constituent chemical species -- called analytes -- for identification and measurement, as well as for purification purposes. Analytes will be separated on the basis of how fast each individual species diffuses through the stationary phase.
"The coupling of our remote NMR/MRI technology with monolithic chromatography columns in a microfluidic chip enables us to obtain high resolution, velocity-encoded images of a mobile phase flowing through the stationary phase," Bajaj says. "Our technique provides both real-time peak detection and chemical shift information for small aromatic molecules, and demonstrates the unique power of magnetic resonance, both direct and remote, in studying chromatographic processes."
The coupling of remote NMR/MRI to chromatography was made possible by the polymer monolithic column, a technology developed by Analytical Chemistry paper co-author Frantisek Svec, a chemist who directs the Organic and Macromolecular Synthesis facility at Berkeley Lab's Molecular Foundry, a DOE nanoscience center. In conventional chromatography, the stationary phase column is typically filled with porous polymer beads or some other discrete medium whose physical or chemical properties modulate the diffusion rates of analytes passing through. In Svec's stationary phase, a chromatography column is filled with a monolithic solid polymer -- meaning it is a single, continuous piece -- that is perforated throughout with nanoscopic pores.
"Polymer monoliths as a separation media can be compared to a single large particle that does not contain inter-particular voids," Svec says. "As a result, all the mobile phase must pass through the stationary phase as convective flow rather than diffusion during chromatographic processes. This convective flow greatly accelerates the rate of analyte separation."
The remote NMR/MRI technology whose development was led by Pines won a 2011 R&D 100 Award. These awards, known as the "Oscars of Innovation," recognize the year's 100 most significant proven technological advances. Through a combination of remote instrumentation, JPEG-style image compression algorithms and other key enhancements, this remote NMR/MRI technology can zoom in on microscopic objects of interest within a sample flowing through the columns of a microfluidic chip with unprecedented spatial and time resolutions.
"Our remote NMR/MRI technology enables time-resolved imaging of multi-channel flow, dispenses with the need for large and expensive magnets for analysis, allows us to analyze complex and unprocessed mixtures in one pass, and adds portability to NMR/MRI," Bajaj says.
The key to the success of remote NMR/MRI technology is the decoupling of the NMR/MRI signal encoding and detection phases. NMR/MRI signals arise from a property found in the atomic nuclei of almost all molecules called "spin," which makes the nuclei act as if they were bar magnets with poles that point either "north" or "south." Obtaining an NMR/MRI signal from a sample depends upon an excess of nuclear spins pointing in one direction or the other. In a conventional NMR/MRI set-up, in which the signal encoding and detection phases take place within one machine, this require the presence of a powerful external magnetic field. The remote NMR/MRI technology developed by Pines and his group, in which NMR?MRI signal encoding and detection are carried out independently, can detect NMR/MRI signals without the need of such a strong magnet, yet it still provides the same outstanding sensitivity of conventional NMR/MRI.
"With our remote NMR/MRI technology and the polymer monoliths of Frank Svec's group, we were able to look inside optically opaque microfluidic columns and measure the velocity of the flowing fluid during a chromatographic separation," Bajaj says. "We were also able to demonstrate in-line monitoring of chromatographic separations of small molecules at high flow rates."
Results using the remote NMR/MRI technique with the polymer monoliths showed a much better ability to discriminate between different analytes at the molecular level, Bajaj says, than comparable analysis using spectrometry based on either mass or optical properties. This paves the way for multidimensional analysis, in which the result of a chromatographic separation would be encoded into an NMR/MRI signal by charge, size or some other factor and stored. The encoded fluid would then be run through a second separation and those results would also be encoded into an NRM/MRI signal and stored.
"This would allow us to create a multidimensional chromatography experiment that does not require the fluid volume to be physically partitioned," Bajaj says. "The fluid would, quite literally, be partitioned in the magnetic degrees of freedom instead."
This research was funded by the DOE Office of Science.
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Branch offices: New family of gold-based nanoparticles could serve as biomedical 'testbed'

ScienceDaily (2011-07-07) -- Researchers have demonstrated a sort of gold nanoparticle "testbed" to explore how the tiny particles behave in biological systems.