April 2013 – PCCP Blog

Archive for April, 2013

Using NMR to study ion adsorption in porous carbide-derived carbons

26 Apr 2013

Nuclear magnetic resonance study of ion adsorption on microporous carbide-derived carbon Developing alternative energy storage devices, such as supercapacitors, is of rising importance when facing today’s challenges of climate change and fossil fuel depletion. Supercapacitors typically employ porous carbon electrodes as they have large surface areas for ion electrosorption, good electronic conductivities and relatively low production cost. The design and improvement of supercapacitors is only possible with a detailed understanding of ion adsorption within porous carbon.

A group of Scientists from the UK, Germany, the USA and France have used NMR spectroscopy to systematically study ion adsorption in porous carbide-derived carbons. Their results provide insight into the different electrolyte environments present in the carbon, and how they are affected by pore size. The group, led by Prof. Clare Grey, also explored the effects of sample orientation, and developed 13C-1H CP NMR experiments to select the ions adsorbed in the pores.

These techniques presented in their recent PCCP paper will be useful for future investigations into adsorption on porous carbons.

Read this HOT article today:

Nuclear magnetic resonance study of ion adsorption on microporous carbide-derived carbon
Alexander C. Forse, John M. Griffin, Hao Wang, Nicole M. Trease, Volker Presser, Yury Gogotsi, Patrice Simon and Clare P. Grey
DOI: 10.1039/C3CP51210J

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PCCP Communications: fast publication of high impact research

24 Apr 2013

Physical Chemistry Chemical Physics (PCCP) publishes high impact Communications on the most important new research.

We provide our authors with a fast publication service: the average time from receipt to first publication in March 2013 was just 36 days for Communication Articles. Now PCCP’s Accepted Manuscript service means your research is available, in citable form, on average within one day of acceptance.

Why publish in PCCP?

•             Committed to publishing the best research across physical chemistry, chemical physics and biophysical chemistry
•             Large community-spanning international readership
•             Very efficient, rigorous and fair peer review procedure
•             High impact factor: 3.57
•             No author page charges or colour charges
•             Society publishing, and fully open-access compatible

Submit your best research today and see your Communication published on average five weeks after submission.

Below is a collection of our very recent high impact Communications, with a selection available to read for free for a limited period:

FREE: Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
Roberto Peverati and Donald G. Truhlar
DOI: 10.1039/C2CP42576A

FREE: Integrated microfluidic test-bed for energy conversion devices
Rachel A Segalman, Miguel A. Modestino, Joel W. Ager III, Sophia Haussener, Rafael Gomez-Sjoberg and Camilo Diaz-Botia
DOI: 10.1039/C3CP51302E

FREE: Characterization of an activated iridium water splitting catalyst using infrared photodissociation of H2 tagged ions
Etienne Garand, Joseph A. Fournier, Michael Z. Kamrath, Nathan D. Schley, Robert H. Crabtree and Mark A. Johnson
DOI: 10.1039/C2CP41490B

FREE: Bioelectrocatalytic oxidation of glucose with antibiotic channel-containing liposomes
Shuji Fujita, Ryuhei Matsumoto, Kenichi Ogawa, Hideki Sakai, Akihiro Maesaka, Yuichi Tokita, Seiya Tsujimura, Osamu Shirai and Kenji Kano
DOI: 10.1039/C3CP43998D

FREE: Synthesis, Characterization and Organic Field Effect Transistor Performance of Diketopyrrolopyrrole- Fluorenone Copolymer
Prashant Murlidhar Sonar, Taejun Ha and Ananth Dodabalapur
DOI: 10.1039/C3CP50286D

FREE: Surface oxidation of gold nanoparticles supported on a glassy carbon electrode in sulphuric acid medium: contrasts with the behaviour of ‘macro’ gold
Ying Wang, Eduardo Laborda, Alison Crossley and Richard G. Compton
DOI: 10.1039/C3CP44615H

FREE: Supramolecular H-bonded porous networks at surfaces: exploiting primary and secondary interactions in a bi-component melamine–xanthine system
Artur Ciesielski, Sébastien Haar, Gábor Paragi, Zoltán Kupihár, Zoltán Kele, Stefano Masiero, Célia Fonseca Guerra, F. Matthias Bickelhaupt, Gian Piero Spada, Lajos Kovács and Paolo Samorì
DOI: 10.1039/C3CP50891A

The influence of thermal degradation on the electrodeposition of aluminium from an air- and water-stable ionic liquid
Jean-Pierre Marcel Veder, Thomas Ruether, Mike Horne, Alan M Bond and Theo Rodopoulos
DOI: 10.1039/C3CP50690H

Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution
Lars Goerigk, Amir Karton, Jan M. L. Martin and Leo Radom
DOI: 10.1039/C3CP00057E

Operando XAFS study of catalytic NO reduction over Cu/CeO2: the effect of copper–ceria interaction under periodic operation
Yasutaka Nagai, Kazuhiko Dohmae, Yusaku F. Nishimura, Hitoshi Kato, Hirohito Hirata and Naoki Takahashi
DOI: 10.1039/C3CP44316G

Other origins for the fluorescence modulation of single dye molecules in open-circuit and short-circuit devices
Jefri S. Teguh, Michael Kurniawan, Xiangyang Wu, Tze Chien Sum and Edwin K. L. Yeow
DOI: 10.1039/C2CP43284F

Roughening of Pt nanoparticles induced by surface-oxide formation
Tianwei Zhu, Emiel J. M. Hensen, Rutger A. van Santen, Na Tian, Shi-Gang Sun, Payam Kaghazchi and Timo Jacob
DOI: 10.1039/C2CP44252C

ZnO nanoparticle based highly efficient CdS/CdSe quantum dot-sensitized solar cells
Chunhui Li, Qingbo Meng and Bo Brummerstedt Iversen
DOI: 10.1039/C3CP50365H

Natural mineral tetrahedrite as a direct source of thermoelectric materials
Xu Lu and Donald T. Morelli
DOI: 10.1039/C3CP50920F

Attenuated total reflectance infrared spectroelectrochemistry at a carbon particle electrode; unmediated redox control of a [NiFe]-hydrogenase solution
Adam J. Healy, Philip A. Ash, Oliver Lenz and Kylie A. Vincent
DOI: 10.1039/C3CP00119A

Using waste Li ion batteries as cathodes in rechargeable Li–liquid batteries
Jinyoung Chun, Moonsik Chung, Jinwoo Lee and Youngsik Kim
DOI: 10.1039/C3CP00006K

Origin of electrolyte-dopant dependent sulfur poisoning of SOFC anodes
ZhenHua Zeng, Mårten E. Björketun, Sune Ebbesen, Mogens B. Mogensen and Jan Rossmeisl
DOI: 10.1039/C3CP51099A

Molecular-level characterization of the structure and the surface chemistry of periodic mesoporous organosilicates using DNP-surface enhanced NMR spectroscopy
Wolfram R. Grüning, Aaron J. Rossini, Alexandre Zagdoun, David Gajan, Anne Lesage, Lyndon Emsley and Christophe Copéret
DOI: 10.1039/C3CP00026E

Critical solution behavior of poly(N-isopropyl acrylamide) in ionic liquid–water mixtures
Purnendu K. Nayak, Adam P. Hathorne and Harry Bermudez
DOI: 10.1039/C2CP44205A

Resonance Raman studies of excited state structural displacements of conjugated polymers in donor/acceptor charge transfer complexes
Adam J. Wise and John K. Grey
DOI: 10.1039/C2CP41748K

The bulk and the gas phase of 1-ethyl-3-methylimidazolium ethylsulfate: dispersion interaction makes the difference
Friedrich Malberg, Alfonso S. Pensado and Barbara Kirchner
DOI: 10.1039/C2CP41878A

Resonant X-ray emission spectroscopy reveals d–d ligand-field states involved in the self-assembly of a square-planar platinum complex
Claudio Garino, Erik Gallo, Nikolay Smolentsev, Pieter Glatzel, Roberto Gobetto, Carlo Lamberti, Peter J. Sadler and Luca Salassa
DOI: 10.1039/C2CP42451G

Well-defined lipid interfaces for protein adsorption studies
Cristina Satriano, Sofia Svedhem and Bengt Kasemo
DOI: 10.1039/C2CP43254D

Charge localization increases chemical expansion in cerium-based oxides
Dario Marrocchelli, Sean R. Bishop, Harry L. Tuller, Graeme W. Watson and Bilge Yildiz
DOI: 10.1039/C2CP40754J

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Computational chemistry: predicting or understanding measurements?

23 Apr 2013

In my understanding, science is the search for answers. The validity of the research is then defined by the nature of the question.

Computational chemistry is a two-headed scientist, where one head is constantly trying to find cost-effective methods for screening molecular interactions, lock-and-key matches of drug candidates etc. While the other head is busy creating a theoretical model able to emulate nature as close as possible. Either head is plagued by the need to understand nature and benchmark against experimental data. The computational results must constantly be contrasted to experiments, as not to lose the contact with reality and be caught in the virtual world. This is highlighted in the excellent report by Vöhringer and Kirchner on the computing of vibrational spectra.

Martin Thomas and co-workers makes a thorough review of the field of calculating vibrational spectra, followed by an easily approached walk-through of the theory they use when generating vibrational spectra from MD simulations. Reading the paper, I must admit I gained high expectations as to the results. I have been away from the field a couple of years. So instead of the being impressed by the results, I was slightly disappointed, which is completely unfair. Not only does the work move from the static system and the harmonic approximation, it also takes us from the gas phase to solvated molecules. Well, the experimental data is not matched, but we are getting closer.

by Dr Thomas Just Sørensen

Read more details of this fascinating article which is part of the themed collection “Theory meets spectroscopy“:

Computing vibrational spectra from ab initio molecular dynamics
Martin Thomas, Martin Brehm, Reinhold Fligg, Peter Vöhringer and Barbara Kirchner
DOI: 10.1039/C3CP44302G

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PCCP themed collection: Theory meets spectroscopy – out now!

23 Apr 2013

We are delighted to announce that the PCCP themed collection on Theory meets spectroscopy has now been published online – take a look today!

The themed collection was Guest Edited by Manfred Kappes and Wim Klopper.

The outside front cover features a perspective article on Comparing molecular photofragmentation dynamics in the gas and liquid phases by Stephanie J. Harris, Daniel Murdock, Yuyuan Zhang, Thomas A. A. Oliver, Michael P. Grubb, Andrew J. Orr-Ewing, Gregory M. Greetham, Ian P. Clark, Michael Towrie, Stephen E. Bradforth and Michael N. R. Ashfold.

Theory meets spectroscopy themed collection features a broad range of Papers and Communications and includes the following Perspective articles:

Modeling environment effects on spectroscopies through QM/classical models
DOI: 10.1039/C3CP44417A
Rotational spectroscopy meets theory
DOI: 10.1039/C3CP44301A

Take a look at the issue today!

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Bursaries for travel to IUPAC 2013 congress – apply this week!

22 Apr 2013

The RSC are delighted to be able to provide £400 bursaries for ten UK-based PhD student and early career researcher members to participate in the 44^th IUPAC World Chemistry Congress in Istanbul, Turkey, between the 11^th and 16^th August 2013.

The main topic of this year’s congress is “Clean Energy Through Chemistry”. Speakers include Daniel Nocera from Harvard and Martin Quack from ETH Zurich. For more details, please see http://www.iupac2013.org/.

To apply for this grant, please complete the application form (my.rsc.org/content/images/Science/IUPAC-application.pdf) and include a copy of your CV by noon on Friday the 26^th April. Applications should be sent to science@rsc.org. Please note that the registration deadline for IUPAC 2013 is the 30^th April. Members wishing to apply for an RSC grant will also need to register for the congress via the IUPAC 2013 website (http://www.iupac2013.org/abstract_submissions.asp).

If you have any questions, please don’t hesitate to email science@rsc.org.

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Focussing on adatoms gives surprising results in study of CO2 interaction with catalyst

22 Apr 2013

A recent PCCP article by Zdenek Dohnálek and co-workers on the interaction of CO₂ with oxygen adatoms on rutile TiO₂ has been featured in Phys.org

Read the full article in Phys.org here…

Check out the fantastic artwork from Dohnálek’s group, which is featured on the front cover of Issue 17 of PCCP, and also in the Phys.org article.

Read their article in PCCP:

Interaction of CO2 with oxygen adatoms on rutile TiO2(110)
Xiao Lin, Zhi-Tao Wang, Igor Lyubinetsky, Bruce D. Kay and Zdenek Dohnálek
DOI: 10.1039/C3CP44040K

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The reach of surface plasmons

16 Apr 2013

Technology based on surface plasmon resonances and localised surface plasmon resonances is surging. And so is the research into SPR effects, see for instance the recent PCCP themed collection: Plasmonics and spectroscopy.

In this paper from University of Exeter, Thomas Read and co-workers determine the propagation of plasmon fields in biological media. They make as stack immunoglobulin molecules and determine the critical parameter (β for us who grew up with reading electron transfer literature) for a plasmonic gold surface and a gold nanoparticle. The numbers are 17.5 nm and 90 nm, respectively. As the number goes in the denominator in an exponential, this is a significant difference in the reach of the plasmon fields.

I find it enticing that, in a field dominated by physicists, a chemical approach using biomolecules is the experimentalists answer to measure the extent of the plasmon fields. By building a tower of molecules it is possible to see the step wise change in the read-out from the SPR platform. For a person outside the field, the paper contain an advert for the home-build LSPR platform the authors use in their experiments. The data from this set-up completely outshines the data from the commercial SPR platform.

If your curiosity has been aroused, the full paper is published in PCCP under the title:

Measurement of the localised plasmon penetration depth for gold nanoparticles using a non-invasive bio-stacking method
Thomas Read, Rouslan V. Olkhov and Andrew M. Shaw
DOI: 10.1039/C3CP50758K

by Dr Thomas Just Sørensen

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Liquid-crystalline glass boxes

15 Apr 2013

In the modern world of fast paced research and a stronger focus on when there is enough data for a paper, rather than when we are sure we know the subject under study, it is a pleasure to read the paper “Properties and self-assembled packing morphology of long alkyl-chained substituted polyhedral oligomeric silsesquioxanes (POSS) cages” from the lab of Professor Alan R. Bassindale. In this paper every rock has been turned and you can, either by scrutinizing the data, or by reading the paper, get introduced to polyhedral oligomeric silsesquioxane cages and the difference in packing between cages with a spacer group and without.

Ellen L. Heeley and co-workers take us through the investigation of the phases of two POSS cages, one with long alkyl chains directly affixes to the corners of the cages, and one where a flexible liner is introduced between the cage and the alkyl chain. A quite drastic effect in the packing of the alkyl chains in the molecular materials is found. There is no room in the cages with directly attached alkyl chains for the molecules to form an interdigitated alkyl layer in the structure. In the system where there is able room to interdigitate, a lamellar-like structure is obtained, with segregated layers of alkyl-grease and layers of glass-boxes.

To see the data first hand go to:

Properties and self-assembled packing morphology of long alkyl-chained substituted polyhedral oligomeric silsesquioxanes (POSS) cages
Ellen L. Heeley, Darren J. Hughes, Youssef El Aziz, Ian Williamson, Peter G. Taylor and Alan R. Bassindale
Phys. Chem. Chem. Phys., 2013, 15, 5518-5529.
DOI: 10.1039/C3CP44356F

by Dr Thomas Just Sørensen

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“The free energy landscape: from folding to cellular function”

15 Apr 2013

PCCP themed issue: The free energy landscape: from folding to cellular function

Guest Editors: Ruth Nussinov (National Cancer Institute, SAIC-Frederick, and Tel Aviv University) and Peter Wolynes (Rice University)

Submission Deadline: 7th October 2013

PCCP is delighted to announce a high-profile themed issue ‘The free energy landscape: from folding to cellular function’. The themed issue will be published in Physical Chemistry Chemical Physics (PCCP) in 2014. It will receive great exposure, and get significant promotion.

In 1991, Frauenfelder, Sligar and Wolynes proposed the free energy landscape description for the ensemble of folded protein states. The free energy landscape’s funnel-like shape indicated that folding is driven by the hydrophobic effect; that proteins can populate a large number of conformational substates; and that strong energetic conflicts are minimized in the most populated, native states, satisfying the principle of minimal frustration.

Eight years later, Nussinov and her colleagues suggested that this concept can help explain protein function, including functional binding events, aggregation, catalysis, allostery, and signalling across the cell, via ‘conformational selection and population shift’. Population shift emphasized that all conformational substates pre-exist, and that evolution has exploited them for function. Population shift is now broadly recognized as the origin of allostery, and thus of signaling across multimolecular complexes; pathways and the entire cellular network. The propagation pathways may help explain the effects of allosteric, gain-of-function mutations.

This themed issue aims to underscore the linkage between fundamental physicochemical principles to the cellular network, regulation, function and misfunction in disease.

The issue will broadly cover research relating the free energy landscape to function including:

Protein and RNA folding, allostery, the shift in the equilibrium between the inactive and active protein states as governed by the cellular environment, and catalysis
How the free energy concept can account for signalling, from the extracellular environment, through the cytoplasm to turn genes ON and OFF, and for network rewiring
How the landscape description can help in understanding drug resistant mutations and in allosteric drug discovery

Manuscripts can be submitted in any reasonable format using our online submissions service. Submissions should be high quality manuscripts and will be subject to rigorous peer review.

Please indicate upon submission that your manuscript is intended for this themed issue.

The deadline for submissions to the themed issue is 7th October 2013, although submissions before this date are of course welcomed.

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PCCP Blog

Archive for April, 2013

Using NMR to study ion adsorption in porous carbide-derived carbons

PCCP Communications: fast publication of high impact research

Computational chemistry: predicting or understanding measurements?

PCCP themed collection: Theory meets spectroscopy – out now!

Bursaries for travel to IUPAC 2013 congress – apply this week!

Focussing on adatoms gives surprising results in study of CO2 interaction with catalyst

Top ten most accessed articles in February

The reach of surface plasmons

Liquid-crystalline glass boxes

“The free energy landscape: from folding to cellular function”

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