A quantum - classical simulation of a multi-surface multi-mode ...

Indian Academy of Sciences (India)

Chem. Phys. 10 6388. [12] Sardar S, Paul A K, Sharma R and Adhikari S 2009 J. Chem. Phys. 130 144302. [13] Sardar S, Paul A K, and Adhikari S 2009 Mol. Phys. 23-24 2467. [14] Sardar S, Paul A K, Sharma R, Adhikari S, 2011 Int. J. Quant. Chem. 111 2741. [15] Dirac P A M, 1930 Proc. Cambridge Philos. Soc. 26 376. 5.

PhysLink Physics and Astronomy online education and reference

CERN Document Server

The PhysLink.com is a comprehensive physics and astronomy online education, research and reference web site. In addition to providing high-quality content, PhysLink.com is a meeting place for professionals, students and other curious minds.

pH and temperature dual-sensitive liposome gel based on novel cleavable mPEG-Hz-CHEMS polymeric vaginal delivery system

Science.gov (United States)

Chen, Daquan; Sun, Kaoxiang; Mu, Hongjie; Tang, Mingtan; Liang, Rongcai; Wang, Aiping; Zhou, Shasha; Sun, Haijun; Zhao, Feng; Yao, Jianwen; Liu, Wanhui

2012-01-01

Background In this study, a pH and temperature dual-sensitive liposome gel based on a novel cleavable hydrazone-based pH-sensitive methoxy polyethylene glycol 2000-hydrazone-cholesteryl hemisuccinate (mPEG-Hz-CHEMS) polymer was used for vaginal administration. Methods The pH-sensitive, cleavable mPEG-Hz-CHEMS was designed as a modified pH-sensitive liposome that would selectively degrade under locally acidic vaginal conditions. The novel pH-sensitive liposome was engineered to form a thermogel at body temperature and to degrade in an acidic environment. Results A dual-sensitive liposome gel with a high encapsulation efficiency of arctigenin was formed and improved the solubility of arctigenin characterized by Fourier transform infrared spectroscopy and differential scanning calorimetry. The dual-sensitive liposome gel with a sol-gel transition at body temperature was degraded in a pH-dependent manner, and was stable for a long period of time at neutral and basic pH, but cleavable under acidic conditions (pH 5.0). Arctigenin encapsulated in a dual-sensitive liposome gel was more stable and less toxic than arctigenin loaded into pH-sensitive liposomes. In vitro drug release results indicated that dual-sensitive liposome gels showed constant release of arctigenin over 3 days, but showed sustained release of arctigenin in buffers at pH 7.4 and pH 9.0. Conclusion This research has shed some light on a pH and temperature dual-sensitive liposome gel using a cleavable mPEG-Hz-CHEMS polymer for vaginal delivery. PMID:22679372

Fluorine effect on pericyclic and pseudopericyclic processes ...

Indian Academy of Sciences (India)

Administrator

Glendening E D, Reed A E, Carpenter J E and Wein- hold F 1988 NBO 3.1 Program Manual. 39. Fukui K 1981 Acc. Chem. Res. 14 363. 40. Gonzalez C and Schlegel H B 1989 J. Chem. Phys. 90 2154. 41. Gonzalez C and Schlegel H B 1990 J. Phys. Chem. 94 5223. 42. Wolinski K, Hilton J F and Pulay P 1990 J. Am. Chem.

The dependence of lipid monolayer lipolysis on surface pressure.

OpenAIRE

Hall, D G

1992-01-01

Brönsted-Bjerrum theory [Brönsted (1922) Z. Phys. Chem. 102, 169-207; (1925) Z. Phys. Chem. 115, 337-364; Bjerrum (1924) Z. Phys. Chem. 108, 82-100] as applied to reactions at interfaces is used to interpret published data on the lipolysis of dinonanoyl phosphatidylcholine monolayers by pancreatic phospholipase A2. Reasonable quantitative agreement between theoretical and experimental results occurs when the reported effects of surface pressure on the amount of adsorbed enzyme are used togeth...

Retraction: Graphene-SnO2 nanocomposites decorated with quantum tunneling junctions: preparation strategies, microstructures and formation mechanism.

Science.gov (United States)

Simpson, Anna

2017-09-20

Retraction of 'Graphene-SnO 2 nanocomposites decorated with quantum tunneling junctions: preparation strategies, microstructures and formation mechanism' by Qingxiu Wang et al., Phys. Chem. Chem. Phys., 2014, 16, 19351-19357.

Preface: phys. stat. sol. (a) 202/7

Science.gov (United States)

Pollak, Fred H.; Misiewicz, Jan; Sitarek, Piotr

2005-05-01

We have recently observed a growing interest in using the powerful technique of optical modulation spectroscopy. These applications are related mostly to the characterization of low dimensional semiconductor structures and devices based on them.The International Workshop on Modulation Spectroscopy of Semiconductor Structures (MS3) at the beginning of July 2004 gathered in Wrocaw (in the southwest part of Poland) almost 40 participants, half of them from abroad. The 8 invited and 16 contributed talks were presented by the leaders of research teams from the USA, Japan, Taiwan, Canada, Germany, France, the Netherlands, Sweden, Ireland, Russia, Lithuania and Poland. Part of the MS3 workshop was held at the Laboratory of Advanced Optical Spectroscopy, Institute of Physics, Wrocaw University of Technology, where discussions on technical matter of the modulation spectroscopy were carried out in a relaxing atmosphere over a cup of coffee.The topics of the MS3 workshop included: advantages of photoreflectance, electroreflectance, contactless electroreflectance, thermoreflectance, differential reflectance and wavelength-modulated surface photovoltage spectroscopy. The applications of the above methods to investigate transistor, diode and laser structures including VCSELs, low dimensional structures of both wings of the spectrum, i.e. wide band gap materials like GaN, AlGaN, ZnO and low band gap materials such as GaInN(Sb)As, InAs, InSb, and FeSi2 were demonstrated.It is our great pleasure to publish the most interesting of the MS3 workshop presentations in this issue of physica status solidi (a).The organizers acknowledge Wrocaw University of Technology, the Center of Exellence CEPHONA from the Institute of Electron Technology in Warsaw and the Polish Committee for Scientific Research for financial support of the workshop.

Preface: phys. stat. sol. (b) 243/5

Science.gov (United States)

Artacho, Emilio; Beck, Thomas L.; Hernández, Eduardo

Between 20 and 24 June 2005 the Centre Européen de Calcul Atomique et Moléculaire - or CECAM, as it is more widely known - hosted a workshop entitled State-of-the-art, developments and perspectives of real-space electronic structure methods in condensed-matter and chemical physics, organized with the support of CECAM itself and the ?k network. The workshop was attended by some forty participants coming from fifteen countries, and about thirty presentations were given. The workshop provided a lively forum for the discussion of recent methodological developments in electronic structure calculations, ranging from linear-scaling methods, mesh techniques, time-dependent density functional methods, and a long etcetera, which had been our ultimate objective when undertaking its organization.The first-principles simulation of solids, liquids and complex matter in general has jumped in the last few years from the relatively confined niches in condensed matter and materials physics and in quantum chemistry, to cover most of the sciences, including nano, bio, geo, environmental sciences and engineering. This effect has been propitiated by the ability of simulation techniques to deal with an ever larger degree of complexity. Although this is partially to be attributed to the steady increase in computer power, the main factor behind this change has been the coming of age of the main theoretical framework for most of the simulations performed today, together with an extremely active development of the basic algorithms for its computer implementation. It is this latter aspect that is the topic of this special issue of physica status solidi.There is a relentless effort in the scientific community seeking to achieve not only higher accuracy, but also more efficient, cost-effective and if possible simpler computational methods in electronic structure calculations [1]. From the early 1990s onwards there has been a keen interest in the computational condensed matter and chemical physics communities in methods that had the potential to overcome the unfavourable scaling of the computational cost with the system size, implicit in the momentum-space formalism familiar to solid-state physicists and the quantum chemistry approaches more common in chemical physics and physical chemistry. This interest was sparkled by the famous paper in which Weitao Yang [2] introduced the Divide and Conquer method. Soon afterwards several practical schemes aiming to achieve linear-scaling calculations, by exploiting what Walter Kohn called most aptly the near-sightedness of quantum mechanics [3], were proposed and explored (for a review on linear-scaling methods, see [4]). This search for novel, more efficient and better scaling algorithms proved to be fruitful in more than one way. Not only was it the start of several packages which are well-known today (such as Siesta, Conquest, etc.), but it also leads to new ways of representing electronic states and orbitals, such as grids [5, 6], wavelets [7], finite elements, etc. Also, the drive to exploit near-sightedness attracted computational solid state physicists to the type of atomic-like basis functions traditionally used in the quantum chemistry community. At the same time computational chemists learnt about plane waves and density functional theory, and thus a fruitful dialogue was started between two communities that hitherto had not had much contact.Another interesting development that has begun to take place over the last decade or so is the convergence of several branches of science, notably physics, chemistry and biology, at the nanoscale. Experimentalists in all these different fields are now performing highly sophisticated measurements on systems of nanometer size, the kind of systems that us theoreticians can address with our computational methods, and this convergence of experiment and theory at this scale has also been very fruitful, particularly in the fields of electronic transport and STM image simulation. It is now quite common to find papers at the cutting edge of nanoscience and nanotechnology co-authored by experimentalists and theorists, and it can only be expected that this fruitful interplay between theory and experiment will increase in the future.It was considerations such as these that moved us to propose to CECAM and ?k the celebration of a workshop devoted to the discussion of recent developments in electronic structure techniques, a proposal that was enthusiastically received, not just by CECAM and ?k, but also by our invited speakers and participants. Interest in novel electronic structure methods is now as high as ever, and we are therefore very happy that physica status solidi has given us the opportunity to devote a special issue to the topics covered in the workshop. This special issue of physica status solidi gathers invited contributions from several attendants to the workshop, contributions that are representative of the range of topics and issues discussed then, including progress in linear scaling methods, electronic transport, simulation of STM images, time-dependent DFT methods, etc. It rests for us to thank all the contributors to this special issue for their efforts, CECAM and ?k for funding the workshop, physica status solidi for agreeing to devote this special issue to the workshop, and last but not least Emmanuelle and Emilie, the CECAM secretaries, for their invaluable practical help in putting this workshop together

Preface: phys. stat. sol. (c) 1/7

Science.gov (United States)

Cheikhrouhou, Abdelwaheb

2004-05-01

The Third International Conference on Magnetic and Superconducting Materials (MSM03) belongs to a series of conferences, held biannually, aiming at providing a forum to the scientists in the magnetic and superconducting materials areas over the world.The first conference of the series (MSM99) was held in Iran with the proceedings published by World Scientific in 2000, and the second conference (MSM01) was held in Jordan with the proceedings published in Physica B 321 (2002).MSM03 was organized by the Materials Physics Laboratory, Sfax University (Laboratoire de Physique des Matériaux de la Faculté des Sciences de Sfax), with many domestic and international supporting institutions. It was held in Monastir (Tunisia), 1-4 September 2003, with over 150 participants and keynote lecturers attending from the following countries: Algeria, Austria, China, Czech Republic, Egypt, France, Germany, Hungary, Iran, Italy, Japan, Jordan, Morocco, Netherlands, Pakistan, Poland, Russia, Spain, Sudan, Sultanate of Oman, Taiwan, Tunisia, United Kingdom and United States of America.Altogether, about 170 papers on a variety of subjects relevant to the topic of the conference were presented, out of which 42 were keynote lectures. The submissions were peer-reviewed, and ultimately 115 articles were selected for publication in this journal. However, it must be noted that 13 of 39 keynote speakers did not submit their manuscripts for publication. Invited and other speakers were distinguished members of the international scientific community who are interested in pure sciences and materials research, and involved in the fabrication, characterization and investigation of the physical properties of magnetic and superconducting materials. High-caliber scientists attended the conference contributing to its success and the event resulted in new international relationships in research and cooperation. The Chairman of the Organizing Committee was Professor Abdelwaheb Cheikhrouhou, Materials Physics Laboratory, Sciences Faculty of Sfax (Tunisia) and the Co-Chairmen were Professor Sami Mahmood, Dean of Sciences at Yarmouk University (Jordan) and Professor Mohamed Akhavan from the Sharif University of Technology (Iran). The four-day conference consisted of several oral and poster sessions, followed by social programs in the evenings. The success of the event could be measured during the closing session on the last day, when several delegates emphasized the high-quality science that had been evident at the conference. A post conference three-day tour to the south of Tunisia (Matmata, Douz City: the gate of desert and the mountains oasis: Tamerza, Mides and Chebika) was also arranged. The conference was generously sponsored by: - The Tunisian Ministry of High Education, Scientific Research and Technology - The Tunisian Secretary of State for Scientific Research and Technology - The Tunisian National Office of Tourism - The Abdus Salam International Centre for Theoretical Physics (ICTP) - French Institute for Cooperation in Tunisia - Tunisian-Italian Scientific Partnership - British Gas - Tunisian Society for Electricity and Gas - Imex Olive Oil -Confiserie TRIKI Le Moulin The next MSM conference in 2005 will be held in Morocco.

Editorial: phys. stat. sol. (b) 241/5

Science.gov (United States)

Stutzmann, Martin

2004-04-01

Physica status solidi was founded in 1961 by a number of eminent solid state physicists as an attempt to overcome the iron curtain, which then separated East and West, at least in the field of science. Since that time our world has changed quite a bit, and so have the boundary conditions of science publishing. However, one thing has not changed: then as now, the general policy and development of a respectable scientific journal should be determined by a board of independent scientists, who volunteer to assume responsibility for the scientific content of the journal, to assure a fair and critical peer review process for all submitted manuscripts, and, in cases of conflict, to finally decide which papers will be published and which will not.As a matter of fact, an international Board of Editors which consists of scientists coming from different countries and continents, with a good reputation in their respective community, and without any conflict of interest with the Publisher of the journal is, in my opinion, these days more important than ever. As our daily scientific work becomes increasingly specialized, but at the same time also increasingly interdisciplinary, we are more and more forced to trust the quality and reliability of published scientific results in the literature, without really having a chance to come to an independent opinion on our own. This is one of the reasons why the many recent cases of plagiarism, scientific misconduct, or outright fraud have caused such a high level of public awareness. It is quite clear that without a serious peer review there would be an even larger number of such cases in the literature, and that without the responsible action taken by concerned Journal Editors, many of the revealed cases probably would have remained under the carpet.It is, therefore, a particular pleasure for me to introduce to you on the following pages the current Editorial Board of physica status solidi (b) in the form of a brief curriculum vitae, a photograph, and an e-mail address (in case you want to contact our Editors directly!). Of course, since 1961 the Editorial Board of our journal has undergone many changes and will continue to do so, but we always have attempted to maintain a good balance between the different areas of solid state physics, between theory and experiment, and between different countries. And although nothing is perfect, I hope that you will find at least one or two board members, who are known to you through their contributions to the literature in solid state physics.For me, this is the perfect occasion to thank all Members of the Editorial Board, past and present, for their advice, continuing support, and dedication! Vielen herzlichen Dank!

Editorial: phys. stat. sol. (a) 201/5

Science.gov (United States)

Stutzmann, Martin

2004-04-01

Physica status solidi was founded in 1961 by a number of eminent solid state physicists as an attempt to overcome the iron curtain, which then separated East and West, at least in the field of science. Since that time our world has changed quite a bit, and so have the boundary conditions of science publishing. However, one thing has not changed: then as now, the general policy and development of a respectable scientific journal should be determined by a board of independent scientists, who volunteer to assume responsibility for the scientific content of the journal, to assure a fair and critical peer review process for all submitted manuscripts, and, in cases of conflict, to finally decide which papers will be published and which will not.As a matter of fact, an international Board of Editors which consists of scientists coming from different countries and continents, with a good reputation in their respective community, and without any conflict of interest with the Publisher of the journal is, in my opinion, these days more important than ever. As our daily scientific work becomes increasingly specialized, but at the same time also increasingly interdisciplinary, we are more and more forced to trust the quality and reliability of published scientific results in the literature, without really having a chance to come to an independent opinion on our own. This is one of the reasons why the many recent cases of plagiarism, scientific misconduct, or outright fraud have caused such a high level of public awareness. It is quite clear that without a serious peer review there would be an even larger number of such cases in the literature, and that without the responsible action taken by concerned Journal Editors, many of the revealed cases probably would have remained under the carpet.It is, therefore, a particular pleasure for me to introduce to you on the following pages the current Editorial Board of physica status solidi (a) in the form of a brief curriculum vitae, a photograph, and an e-mail address (in case you want to contact our Editors directly!). Of course, since 1961 the Editorial Board of our journal has undergone many changes and will continue to do so, but we always have attempted to maintain a good balance between the different areas of solid state physics, between theory and experiment, and between different countries. And although nothing is perfect, I hope that you will find at least one or two board members, who are known to you through their contributions to the literature in solid state physics.For me, this is the perfect occasion to thank all Members of the Editorial Board, past and present, for their advice, continuing support, and dedication! Vielen herzlichen Dank!

Preface: phys. stat. sol. (a) 203/4

Science.gov (United States)

Kittler, Martin; Yang, Deren

2006-03-01

This issue of physica status solidi (a) contains the majority of papers presented at the 2nd Sino-German Symposium The Silicon Age which was held at the Lindner Hotel Cottbus, Germany, 19-24 September 2005. This meeting followed the 1st Symposium Progress in Silicon Materials held in June 2002 in Hangzhou, P.R. China. 8 Chinese and 14 German scientists from universities, research institutes and industry were invited to present their views about different aspects of silicon.There was a continuous progress in silicon materials development during the last 40-50 years, driven by the need of the IC industry for better and larger monocrystalline silicon wafers. Moreover, low-cost crystalline silicon now dominates the world's production of solar cells in the photovoltaics industry. Furthermore, there are intensive research activities worldwide for on-chip integration of Si-based photonics in CMOS technology. In addition, new areas being connected with silicon are starting to appear, namely Si-based biochips and nanoelectronics. Silicon, one can reasonably argue, is already the most investigated of all materials. However, there is still a need for continuation of research and development regarding numerous aspects of Si and also SiGe, including related technologies, advanced diagnostics or the role of crystal defects, which are the working fields of many laboratories all over the world. This was also shown by the presentations at the symposium and can be found in the contributions contained in this issue.The organizers would like to thank the participants for their high level contributions and discussions during the symposium. This intensive and open communication allowed the participants to create synergies between the different fields of silicon research and also to build up relationships for cooperation between Chinese and German research groups.Finally, we would like to thank the Sino-German Science Center for the financial support of the symposium.

ChemPreview: an augmented reality-based molecular interface.

Science.gov (United States)

Zheng, Min; Waller, Mark P

2017-05-01

Human computer interfaces make computational science more comprehensible and impactful. Complex 3D structures such as proteins or DNA are magnified by digital representations and displayed on two-dimensional monitors. Augmented reality has recently opened another door to access the virtual three-dimensional world. Herein, we present an augmented reality application called ChemPreview with the potential to manipulate bio-molecular structures at an atomistic level. ChemPreview is available at https://github.com/wallerlab/chem-preview/releases, and is built on top of the Meta 1 platform https://www.metavision.com/. ChemPreview can be used to interact with a protein in an intuitive way using natural hand gestures, thereby making it appealing to computational chemists or structural biologists. The ability to manipulate atoms in real world could eventually provide new and more efficient ways of extracting structural knowledge, or designing new molecules in silico. Copyright © 2017 Elsevier Inc. All rights reserved.

radEq Add-On Module for CFD Solver Loci-CHEM

Science.gov (United States)

McCloud, Peter

2013-01-01

Loci-CHEM to be applied to flow velocities where surface radiation due to heating from compression and friction becomes significant. The module adds a radiation equilibrium boundary condition to the computational fluid dynamics (CFD) code to produce accurate results. The module expanded the upper limit for accurate CFD solutions of Loci-CHEM from Mach 4 to Mach 10 based on Space Shuttle Orbiter Re-Entry trajectories. Loci-CHEM already has a very promising architecture and performance, but absence of radiation equilibrium boundary condition limited the application of Loci-CHEM to below Mach 4. The immediate advantage of the add-on module is that it allows Loci-CHEM to work with supersonic flows up to Mach 10. This transformed Loci-CHEM from a rocket engine- heritage CFD code with general subsonic and low-supersonic applications, to an aeroheating code with hypersonic applications. The follow-on advantage of the module is that it is a building block for additional add-on modules that will solve for the heating generated at Mach numbers higher than 10.

Metal-silica sol-gel materials

Science.gov (United States)

Stiegman, Albert E. (Inventor)

2002-01-01

The present invention relates to a single phase metal-silica sol-gel glass formed by the co-condensation of a transition metal with silicon atoms where the metal atoms are uniformly distributed within the sol-gel glass as individual metal centers. Any transition metal may be used in the sol-gel glasses. The present invention also relates to sensor materials where the sensor material is formed using the single phase metal-silica sol-gel glasses. The sensor materials may be in the form of a thin film or may be attached to an optical fiber. The present invention also relates to a method of sensing chemicals using the chemical sensors by monitoring the chromatic change of the metal-silica sol-gel glass when the chemical binds to the sensor. The present invention also relates to oxidation catalysts where a metal-silica sol-gel glass catalyzes the reaction. The present invention also relates to a method of performing oxidation reactions using the metal-silica sol-gel glasses. The present invention also relates to organopolymer metal-silica sol-gel composites where the pores of the metal-silica sol-gel glasses are filled with an organic polymer polymerized by the sol-gel glass.

Engaging Organic Chemistry Students Using ChemDraw for iPad

Science.gov (United States)

Morsch, Layne A.; Lewis, Michael

2015-01-01

Drawing structures, mechanisms, and syntheses is a vital part of success in organic chemistry courses. ChemDraw for iPad has been used to increase classroom experiences in the preparation of high quality chemical drawings. The embedded Flick-to-Share allows for simple, real-time exchange of ChemDraw documents. ChemDraw for iPad also allows…

Dynamics of Electronically Excited Species in Gaseous and Condensed Phase

Science.gov (United States)

1989-12-01

evaluate the Jacobian J v we make use of the numerical algorithm developed by Stodden and Micha 16, extending it to the equations of motion in...field of the average potential V(Q). The set of equations, Eq. (57), has been recently derived by Stodden and Micha 17 by evaluating directly the...Swaminathan, C. D. Stodden , and D. A. Micha, J. Chem. Phys 99 5501 (1989). 6 R. A. Marcus, Chem. Phys. Lett. 7, 525 (1970); J. Chem. Phys. 54, 3935 (1971); 56

Correction: The effect of recombination under short-circuit conditions on the determination of charge transport properties in nanostructured photoelectrodes.

Science.gov (United States)

Villanueva-Cab, J; Anta, J A; Oskam, G

2016-05-28

Correction for 'The effect of recombination under short-circuit conditions on the determination of charge transport properties in nanostructured photoelectrodes' by J. Villanueva-Cab et al., Phys. Chem. Chem. Phys., 2016, 18, 2303-2308.

Searching Online Chemical Data Repositories via the ChemAgora Portal.

Science.gov (United States)

Zanzi, Antonella; Wittwehr, Clemens

2017-12-26

ChemAgora, a web application designed and developed in the context of the "Data Infrastructure for Chemical Safety Assessment" (diXa) project, provides search capabilities to chemical data from resources available online, enabling users to cross-reference their search results with both regulatory chemical information and public chemical databases. ChemAgora, through an on-the-fly search, informs whether a chemical is known or not in each of the external data sources and provides clikable links leading to the third-party web site pages containing the information. The original purpose of the ChemAgora application was to correlate studies stored in the diXa data warehouse with available chemical data. Since the end of the diXa project, ChemAgora has evolved into an independent portal, currently accessible directly through the ChemAgora home page, with improved search capabilities of online data sources.

Thoria sol-gel processes

International Nuclear Information System (INIS)

Matthews, R.B.

1978-10-01

Alternate fuel fabrication techniques are being developed at WNRE as part of the thorium fuel cycle program. The sol-gel techniques are attractive and this report assembles and summarizes information relating to thoria sol-gel fuels. Some background information on the behaviour and advantages of sol-gel fuel forms is presented, followed by a review of relevant colloid chemistry and an explanation of the fundamental steps of sol-gel processes. Finally, several variants to the basic process are reviewed and evaluated. (author)

pH and temperature dual-sensitive liposome gel based on novel cleavable mPEG-Hz-CHEMS polymeric vaginal delivery system

Directory of Open Access Journals (Sweden)

Chen D

2012-05-01

Full Text Available Daquan Chen,1,2 Kaoxiang Sun,1,2 Hongjie Mu,1 Mingtan Tang,3 Rongcai Liang,1,2 Aiping Wang,1,2 Shasha Zhou,1 Haijun Sun,1 Feng Zhao,1 Jianwen Yao,1 Wanhui Liu1,21School of Pharmacy, Yantai University, 2State Key Laboratory of Longacting and Targeting Drug Delivery Systems, Yantai, 3School of Pharmaceutical Sciences, Shandong University, Jinan, People's Republic of ChinaBackground: In this study, a pH and temperature dual-sensitive liposome gel based on a novel cleavable hydrazone-based pH-sensitive methoxy polyethylene glycol 2000-hydrazone-cholesteryl hemisuccinate (mPEG-Hz-CHEMS polymer was used for vaginal administration.Methods: The pH-sensitive, cleavable mPEG-Hz-CHEMS was designed as a modified pH-sensitive liposome that would selectively degrade under locally acidic vaginal conditions. The novel pH-sensitive liposome was engineered to form a thermogel at body temperature and to degrade in an acidic environment.Results: A dual-sensitive liposome gel with a high encapsulation efficiency of arctigenin was formed and improved the solubility of arctigenin characterized by Fourier transform infrared spectroscopy and differential scanning calorimetry. The dual-sensitive liposome gel with a sol-gel transition at body temperature was degraded in a pH-dependent manner, and was stable for a long period of time at neutral and basic pH, but cleavable under acidic conditions (pH 5.0. Arctigenin encapsulated in a dual-sensitive liposome gel was more stable and less toxic than arctigenin loaded into pH-sensitive liposomes. In vitro drug release results indicated that dual-sensitive liposome gels showed constant release of arctigenin over 3 days, but showed sustained release of arctigenin in buffers at pH 7.4 and pH 9.0.Conclusion: This research has shed some light on a pH and temperature dual-sensitive liposome gel using a cleavable mPEG-Hz-CHEMS polymer for vaginal delivery.Keywords: mPEG-Hz-CHEMS polymer, pH-sensitive liposomes, thermosensitive

Correction: Conceptual design of tetraazaporphyrin- and subtetraazaporphyrin-based functional nanocarbon materials: electronic structures, topologies, optical properties, and methane storage capacities.

Science.gov (United States)

Belosludov, Rodion V; Rhoda, Hannah M; Zhdanov, Ravil K; Belosludov, Vladimir R; Kawazoe, Yoshiyuki; Nemykin, Victor N

2017-08-02

Correction for 'Conceptual design of tetraazaporphyrin- and subtetraazaporphyrin-based functional nanocarbon materials: electronic structures, topologies, optical properties, and methane storage capacities' by Rodion V. Belosludov et al., Phys. Chem. Chem. Phys., 2016, 18, 13503-13518.

DuraChem trademark - challenges and solutions

International Nuclear Information System (INIS)

Howard, I.S.; Bowan, B.W.; Kirshe, M.H.

1996-01-01

Vitrification of low-level ion exchange resins represents numerous challenges never before successfully accomplished. These challenges include (1) Feed material preparation and transfer, (2) Melter temperature and volume control, (3) Glass composition, stabilization, and control, and (4) Off-gas treatment and particulate capture. The DuraChem trademark team of Chem-Nuclear Systems, Inc. and GTS Duratek, Inc. began its journey in 1994 and is in the process of starting-up the first centralized vitrification facility for commercial ion-exchange and filtration media. This paper addresses each of the challenges and provides an update of this unique volume-reduction and stabilization technology

ChemSearch Journal: Submissions

African Journals Online (AJOL)

AFRICAN JOURNALS ONLINE (AJOL) · Journals · Advanced Search · USING ... SCOPE: ChemSearch Journal is a peer-reviewed journal that publishes ... Authors whose papers have been accepted for publication will be notified in writing. ... The literature cited must be discussed to show the relationships between the ...

Expedition sol

DEFF Research Database (Denmark)

Jacobsen, Aase Roland

2006-01-01

Tag på expedition sol rundt i museet. Er der nogen, der har taget en bid af solen? Hvorfor bliver der solformørkelse? Kan vi undvære Solen?......Tag på expedition sol rundt i museet. Er der nogen, der har taget en bid af solen? Hvorfor bliver der solformørkelse? Kan vi undvære Solen?...

The Another Assimilation System for WRF-Chem (AAS4WRF): a new mass-conserving emissions pre-processor for WRF-Chem regional modelling

Science.gov (United States)

Vara Vela, A. L.; Muñoz, A.; Lomas, A., Sr.; González, C. M.; Calderon, M. G.; Andrade, M. D. F.

2017-12-01

The Weather Research and Forecasting with Chemistry (WRF-Chem) community model have been widely used for the study of pollutants transport, formation of secondary pollutants, as well as for the assessment of air quality policies implementation. A key factor to improve the WRF-Chem air quality simulations over urban areas is the representation of anthropogenic emission sources. There are several tools that are available to assist users in creating their own emissions based on global emissions information (e.g. anthro_emiss, prep_chem_src); however, there is no single tool that will construct local emissions input datasets for any particular domain at this time. Because the official emissions pre-processor (emiss_v03) is designed to work with domains located over North America, this work presents the Another Assimilation System for WRF-Chem (AAS4WRF), a ncl based mass-conserving emissions pre-processor designed to create WRF-Chem ready emissions files from local inventories on a lat/lon projection. AAS4WRF is appropriate to scale emission rates from both surface and elevated sources, providing the users an alternative way to assimilate their emissions to WRF-Chem. Since it was successfully tested for the first time for the city of Lima, Peru in 2014 (managed by SENAMHI, the National Weather Service of the country), several studies on air quality modelling have applied this utility to convert their emissions to those required for WRF-Chem. Two case studies performed in the metropolitan areas of Sao Paulo and Manizales in Brazil and Colombia, respectively, are here presented in order to analyse the influence of using local or global emission inventories in the representation of regulated air pollutants such as O3 and PM2.5. Although AAS4WRF works with local emissions information at the moment, further work is being conducted to make it compatible with global/regional emissions data file format. The tool is freely available upon request to the corresponding author.

Correction: General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory.

Science.gov (United States)

Roch, Loïc M; Baldridge, Kim K

2018-02-07

Correction for 'General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory' by Loïc M. Roch and Kim K. Baldridge, Phys. Chem. Chem. Phys., 2017, 19, 26191-26200.

XRD and UV-Vis diffuse reflectance analysis of CeO2–ZrO2 solid ...

Indian Academy of Sciences (India)

Unknown

Bera P, Patil K C, Jayaram V, Subbanna G N and Hegde M S 2000 J. Catal. 196 293. 11. Busca G 1999 Phys. Chem. Chem. Phys. 1 723. 12. Sugunan S and Varghese B 1998 Indian J. Chem. A37 806. 13. Yamaguchi T 1994 Catal. Today 20 199. 14. Aramendia M A, Borau V, Jimenez C, Marinas J M, Porras A and Urbano ...

AutoClickChem: click chemistry in silico.

Directory of Open Access Journals (Sweden)

Jacob D Durrant

Full Text Available Academic researchers and many in industry often lack the financial resources available to scientists working in "big pharma." High costs include those associated with high-throughput screening and chemical synthesis. In order to address these challenges, many researchers have in part turned to alternate methodologies. Virtual screening, for example, often substitutes for high-throughput screening, and click chemistry ensures that chemical synthesis is fast, cheap, and comparatively easy. Though both in silico screening and click chemistry seek to make drug discovery more feasible, it is not yet routine to couple these two methodologies. We here present a novel computer algorithm, called AutoClickChem, capable of performing many click-chemistry reactions in silico. AutoClickChem can be used to produce large combinatorial libraries of compound models for use in virtual screens. As the compounds of these libraries are constructed according to the reactions of click chemistry, they can be easily synthesized for subsequent testing in biochemical assays. Additionally, in silico modeling of click-chemistry products may prove useful in rational drug design and drug optimization. AutoClickChem is based on the pymolecule toolbox, a framework that may facilitate the development of future python-based programs that require the manipulation of molecular models. Both the pymolecule toolbox and AutoClickChem are released under the GNU General Public License version 3 and are available for download from http://autoclickchem.ucsd.edu.

AutoClickChem: click chemistry in silico.

Science.gov (United States)

Durrant, Jacob D; McCammon, J Andrew

2012-01-01

Academic researchers and many in industry often lack the financial resources available to scientists working in "big pharma." High costs include those associated with high-throughput screening and chemical synthesis. In order to address these challenges, many researchers have in part turned to alternate methodologies. Virtual screening, for example, often substitutes for high-throughput screening, and click chemistry ensures that chemical synthesis is fast, cheap, and comparatively easy. Though both in silico screening and click chemistry seek to make drug discovery more feasible, it is not yet routine to couple these two methodologies. We here present a novel computer algorithm, called AutoClickChem, capable of performing many click-chemistry reactions in silico. AutoClickChem can be used to produce large combinatorial libraries of compound models for use in virtual screens. As the compounds of these libraries are constructed according to the reactions of click chemistry, they can be easily synthesized for subsequent testing in biochemical assays. Additionally, in silico modeling of click-chemistry products may prove useful in rational drug design and drug optimization. AutoClickChem is based on the pymolecule toolbox, a framework that may facilitate the development of future python-based programs that require the manipulation of molecular models. Both the pymolecule toolbox and AutoClickChem are released under the GNU General Public License version 3 and are available for download from http://autoclickchem.ucsd.edu.

Trace element geochemistry (Li, Ba, Sr, and Rb) using Curiosity's ChemCam: early results for Gale crater from Bradbury Landing Site to Rocknest

Science.gov (United States)

Ollila, Ann M.; Newsom, Horton E.; Clark, Benton; Wiens, Roger C.; Cousin, Agnes; Blank, Jen G.; Mangold, Nicolas; Sautter, Violaine; Maurice, Sylvestre; Clegg, Samuel M.; Gasnault, Olivier; Forni, Olivier; Tokar, Robert; Lewin, Eric; Dyar, M. Darby; Lasue, Jeremie; Anderson, Ryan; McLennan, Scott M.; Bridges, John; Vaniman, Dave; Lanza, Nina; Fabre, Cecile; Melikechi, Noureddine; Perett, Glynis M.; Campbell, John L.; King, Penelope L.; Barraclough, Bruce; Delapp, Dorothea; Johnstone, Stephen; Meslin, Pierre-Yves; Rosen-Gooding, Anya; Williams, Josh

2014-01-01

The ChemCam instrument package on the Mars rover, Curiosity, provides new capabilities to probe the abundances of certain trace elements in the rocks and soils on Mars using the laser-induced breakdown spectroscopy technique. We focus on detecting and quantifying Li, Ba, Rb, and Sr in targets analyzed during the first 100 sols, from Bradbury Landing Site to Rocknest. Univariate peak area models and multivariate partial least squares models are presented. Li, detected for the first time directly on Mars, is generally low (100 ppm and >1000 ppm, respectively. These analysis locations tend to have high Si and alkali abundances, consistent with a feldspar composition. Together, these trace element observations provide possible evidence of magma differentiation and aqueous alteration.

Correction: Electronic structure of the boron fullerene B14 and its silicon derivatives B13Si+, B13Si- and B12Si2: a rationalization using a cylinder model.

Science.gov (United States)

Van Duong, Long; Nguyen, Minh Tho

2016-08-28

Correction for 'Electronic structure of the boron fullerene B 14 and its silicon derivatives B 13 Si + , B 13 Si - and B 12 Si 2 : a rationalization using a cylinder model' by Long Van Duong et al., Phys. Chem. Chem. Phys., 2016, 18, 17619-17626.

Comment on "An explanation for the charge on water's surface" by A. Gray-Weale and J. K. Beattie, Phys. Chem. Chem. Phys., 2009, 11, 10994

Czech Academy of Sciences Publication Activity Database

Vácha, Robert; Horinek, D.; Buchner, R.; Winter, B.; Jungwirth, Pavel

2010-01-01

Roč. 12, č. 42 (2010), s. 14362-14363 ISSN 1463-9076 Institutional research plan: CEZ:AV0Z40550506 Keywords : surface charge * water * dielectric decrement Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.454, year: 2010

Supersonic Jet Studies of Benzyl Alcohols: Minimum Energy Conformations and Torsional Motion

Science.gov (United States)

1990-05-13

New York: 1980. (46) Bernstein, E. R.; Law, K.; Schauer, M. J. Chem. Phys. 1984, 80, 207. (47) Hanzlik , R. P.; Schaefer , A. R.; Moon , J. B.; Judson , C...M. J. Am. Chem. Soc. 1987 , 109 , 4926 . -32- Table I. Conformations of substituted benzenes as established by laser jet spectroscopy. jY x 1 ortho T...Chem. Soc. 1987 , 109 , 3453. -29- (11) Breen, P. J.; Bernstein, E. R.; Seeman, J. I. J. Chem, Phys. 1987 , 87, 3269. (12) Breen, P. J.; Warren, J. A

Sol-Gel Derived Hafnia Coatings

Science.gov (United States)

Feldman, Jay D.; Stackpoole, Mairead; Blum, Yigal; Sacks, Michael; Ellerby, Don; Johnson, Sylvia M.; Venkatapathy, Ethiras (Technical Monitor)

2002-01-01

Sol-gel derived hafnia coatings are being developed to provide an oxidation protection layer on ultra-high temperature ceramics for potential use in turbine engines (ultra-efficient engine technology being developed by NASA). Coatings using hafnia sol hafnia filler particles will be discussed along with sol synthesis and characterization.

PubChem Power User Gateway (PUG)

Data.gov (United States)

U.S. Department of Health & Human Services — PUG provides access to PubChem services via a programmatic interface. Users may download data, initiate chemical structure searches, standardize chemical structures...

Microstructure analysis of chemically synthesized wurtzite-type CdS ...

Indian Academy of Sciences (India)

37, 4682 (1998). [12] O Z Angel and R L Morales, Phys. Rev. B 62, 13064 (2000). [13] S Wei and S B Zhang, Phys. Rev. B 62, 6944 (2000). [14] G Lin, J Zheng and R Xu, J. Phy. Chem. C 112, 7363 (2008). [15] N Bao, L Shen, T Takata, K Domen, A Gupta, K Yanagisawa and C A Grimes, J. Phys. Chem. C 111, 17527 (2007).

On the equivalence of LIST and DIIS methods for convergence acceleration

Energy Technology Data Exchange (ETDEWEB)

Garza, Alejandro J. [Department of Chemistry, Rice University, Houston, Texas 77251-1892 (United States); Scuseria, Gustavo E. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892, USA and Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)

2015-04-28

Self-consistent field extrapolation methods play a pivotal role in quantum chemistry and electronic structure theory. We, here, demonstrate the mathematical equivalence between the recently proposed family of LIST methods [Wang et al., J. Chem. Phys. 134, 241103 (2011); Y. K. Chen and Y. A. Wang, J. Chem. Theory Comput. 7, 3045 (2011)] and the general form of Pulay’s DIIS [Chem. Phys. Lett. 73, 393 (1980); J. Comput. Chem. 3, 556 (1982)] with specific error vectors. Our results also explain the differences in performance among the various LIST methods.

Resonance Fluorescence of a Two-Level Atom Near a Metal Surface. II. Case of a Strong Driving Field,

Science.gov (United States)

1984-02-01

XYH thanks Prof. M. G. Raymer for a useful discussion. REFERENCES 1. X. Y. Huang, J. Lin and T. F. George, J. Chem. Phys., 80, 893 (1984). 2. X. Y...Mollow, Phys. Rev. A, 15, 1023 (1977). 12. J. L. Carlsten, A. Sz6ke and M. G. Raymer , Phys. Rev. A, 15, 1029 (1977). 13. H. Kuhn, J. Chem. Phys. 53, 101...Evanston, Illinois 60201 Austin, Texas 78712 Dr. Robert M. Hexter Dr. R. P. Van Duyne Department of Chemistry Chemistry Department University of Minnesota

Sol-gel technology for biomedical engineering

International Nuclear Information System (INIS)

Podbielska, H.; Ulatowska-Jarza, A.

2005-01-01

Sol-gel derived silica possess many promising features, including low-temperature preparation procedure, porosity, chemical and physical stability. Applications exploiting porous materials to encapsulate sensor molecules, enzymes and many other compounds, are developing rapidly. In this paper some potential applications, with emphasis on biomedical and environmental ones, are reviewed. The material preparation procedure is described and practical remarks on silica-based sol-gels are included. It is reported that sol-gels with entrapped various molecules may be used in construction of implants and coatings with bioactive properties. It is shown how to exploit the sol-gel production route for construction of sol-gel coated fiberoptic applicators for laser therapy. The applications of bioactive materials are discussed, as well. It is demonstrated that it is possible to immobilize photosensitive compounds in sol-gel matrix without loosing their photoactivity. Some examples of sol-gel based biosensors are demonstrated, as well, showing their potential for detecting various gases, toxic substances, acidity, humidity, enzymes and biologically active agents. (authors)

Hybrid sol-gel optical materials

Science.gov (United States)

Zeigler, John M.

1992-01-01

Hybrid sol-gel materials comprise silicate sols cross-linked with linear polysilane, polygermane, or poly(silane-germane). The sol-gel materials are useful as optical identifiers in tagging and verification applications and, in a different aspect, as stable, visible light transparent non-linear optical materials. Methyl or phenyl silicones, polyaryl sulfides, polyaryl ethers, and rubbery polysilanes may be used in addition to the linear polysilane. The linear polymers cross-link with the sol to form a matrix having high optical transparency, resistance to thermooxidative aging, adherence to a variety of substrates, brittleness, and a resistance to cracking during thermal cycling.

ChemProt-3.0: a global chemical biology diseases mapping

DEFF Research Database (Denmark)

Kringelum, Jens Vindahl; Kjærulff, Sonny Kim; Brunak, Søren

2016-01-01

ChemProt is a publicly available compilation of chemical-protein-disease annotation resources that enables the study of systems pharmacology for a small molecule across multiple layers of complexity from molecular to clinical levels. In this third version, ChemProt has been updated to more than 1...

State resolved rotational excitation cross-sections and rates in H2 + H2 collisions

International Nuclear Information System (INIS)

Sultanov, Renat A.; Guster, Dennis

2006-01-01

Rotational transitions in molecular hydrogen collisions are computed. The two most recently developed potential energy surfaces for the H 2 -H 2 system are used from the following works: [A.I. Boothroyd, P.G. Martin, W.J. Keogh, M.J. Peterson, J. Chem. Phys., 116 (2002) 666; P. Diep, J.K. Johnson, J. Chem. Phys., 113 (2000) 3480; P. Diep, J.K. Johnson, J. Chem. Phys., 112 (2000) 4465]. Cross-sections for rotational transitions 00 → 20, 22, 40, 42, 44 and corresponding rate coefficients are calculated using a quantum-mechanical approach. Results are compared for a wide range of kinetic temperatures 300 K ≤ T≤ 3000 K

Correction: Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges.

Science.gov (United States)

Martínez-Araya, Jorge Ignacio; Grand, André; Glossman-Mitnik, Daniel

2016-01-28

Correction for 'Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges' by Jorge Ignacio Martínez-Araya et al., Phys. Chem. Chem. Phys., 2015, DOI: 10.1039/c5cp03822g.

Fluorescence anisotropy of acridinedione dyes in glycerol: Prolate ...

Indian Academy of Sciences (India)

TECS

61 5083. 26. Srividya N, Ramamurthy P and Ramakrishnan V T. 1998 Spectrochim. Acta 54 245. 27. Venkatachalapathy B and Ramamurthy P 1999 Phys. Chem. Chem. Phys. 1 2223. 28. Indirapriyadharshini V K, Karunanithi P and Rama- murthy P 2001 Langmuir 17 4056. 29. Thiagarajan V, Selvaraju C, Padmamalar E J ...

Impact of an integrated core/SOL description on the R and B T optimization of tokamak fusion reactors

Science.gov (United States)

Siccinio, M.; Fable, E.; Angioni, C.; Saarelma, S.; Scarabosio, A.; Zohm, H.

2018-01-01

An updated and improved version of the 0D divertor and scrape-off layer (SOL) model published in Siccinio et al (2016 Plasma Phys. Control. Fusion 58 125011) was coupled with the 1.5D transport code ASTRA (Pereverzev 1991 IPP Report 5/42, Pereverzev and Yushmanov 2002 IPP Report 5/98 and Fable et al 2013 Plasma Phys. Control. Fusion 55 124028). The resulting numerical tool was employed for various scans in the major radius R and in the toroidal magnetic field B T—for different safety factors q, allowable loop voltages V loop and H factors—in order to identify the most convenient choices for an electricity producing tokamak. Such a scenario analysis was carried out evaluating self-consistently, and simultaneously, the core profile and transport effects, which significantly impact on the fusion power outcome, and the divertor heat loads, which represent one of the most critical issues in view of the realization of fusion power plants (Zohm et al 2013 Nucl. Fusion 53 073019 and Wenninger et al 2017 Nucl. Fusion 57 046002). The main result is that, when divertor limits are enforced, the curves at constant electrical power output are closed on themselves in the R-BT plane, and a maximum achievable power exists—i.e. no benefits would be obtained from a further increase in R and B T once the optimum is reached. This result appears as an intrinsic physical limit for all those devices where a radiative SOL is needed to deal with the power exhaust, and where a lower limit on the power crossing the separatrix (e.g. because of the L-H transition) is present.

On the use temperature parameterized rate coefficients in the estimation of non-equilibrium reaction rates

Science.gov (United States)

Shizgal, Bernie D.; Chikhaoui, Aziz

2006-06-01

The present paper considers a detailed analysis of the nonequilibrium effects for a model reactive system with the Chapman-Eskog (CE) solution of the Boltzmann equation as well as an explicit time dependent solution. The elastic cross sections employed are a hard sphere cross section and the Maxwell molecule cross section. Reactive cross sections which model reactions with and without activation energy are used. A detailed comparison is carried out with these solutions of the Boltzmann equation and the approximation introduced by Cukrowski and coworkers [J. Chem. Phys. 97 (1992) 9086; Chem. Phys. 89 (1992) 159; Physica A 188 (1992) 344; Chem. Phys. Lett. A 297 (1998) 402; Physica A 275 (2000) 134; Chem. Phys. Lett. 341 (2001) 585; Acta Phys. Polonica B 334 (2003) 3607.] based on the temperature of the reactive particles. We show that the Cukrowski approximation has limited applicability for the large class of reactive systems studied in this paper. The explicit time dependent solutions of the Boltzmann equation demonstrate that the CE approach is valid only for very slow reactions for which the corrections to the equilibrium rate coefficient are very small.

"CHEM"opera for Chemistry Education

Science.gov (United States)

Chung, Yong Hee

2013-01-01

"CHEM"opera is an opera blended with demonstrations of chemical reactions. It has been produced and performed twice by chemistry undergraduate students at Hallym University in South Korea. It aims to demonstrate interesting chemical reactions to chemistry students, children and the public and to facilitate their understanding of the role…

Characterization and H2-O2 reactivity of noble nano-metal tailored single wall nano-carbons

International Nuclear Information System (INIS)

K Kaneko; T Itoh; E Bekyarova; H Kanoh; S Utsumi; H Tanaka; M Yudasaka; S Iijima; S Iijima

2005-01-01

Full text of publication follows: Single wall carbon nano-tube (SWNT) and single wall carbon nano-horn (SWNH) have nano-spaces in their particles and the nano-spaces become open by oxidation. In particular, SWNH forms a unique colloidal structure which has micropores and meso-pores between the SWNH particles. Although non-treated SWNH colloids have quasi-one dimensional nano-pores [1], oxidized SWNH colloids have both of interstitial and internal nano-pores [2-5]. SWNH colloids show excellent supercritical methane storage ability [6], molecular sieving effect [7], and unique hydrogen adsorption characteristic [8]. Selective adsorptivity of SWNH colloids for H 2 and D 2 due to uncertainty principle of those molecules was shown [9-10]. As SWNH has no metallic impurities, we can study the effect of tailoring of metallic nano-particles on the surface activities of SWNH [11]. We tailored Pd or Pt nano-particles on SWNH and SWNH oxidized at 823 K (ox-SWNH) using poly[(2-oxo-pyrrolidine-1-yl)ethylene]. The oxidation of SWNH donates nano-scale windows to the single wall. The tailored metal amount was determined by TG analysis. TEM showed uniform dispersion of nano-metal particles of 2-3 nm in the diameter on SWNH. The nitrogen adsorption amount of SWNH oxidized decreases by tailoring, indicating that nano-particles are attached to the nano-scale windows. The electronic states of tailored metals were characterized by X-ray photoelectron spectroscopy. The surface activities of Pd tailored SWNH and ox-SWNH were examined for the reaction of hydrogen and oxygen near room temperature. The catalytic reactivities of Pd tailored SWNH and ox-SWNH were 4 times greater than that of Pd-dispersed activated carbon. The temperature dependence of the surface activity will be discussed with the relevance to the tube porosity. References [1] T. Ohba et al, J. Phys. Chem. In press. [2] S. Utsumi et al, J. Phys. Chem. In press. [3] C.- Min Yang, et al. Adv. Mater. In press. [4]C.M. Yang, J

Effect of sol concentration on the properties of ZnO thin films prepared by sol-gel technique

International Nuclear Information System (INIS)

Dutta, M.; Mridha, S.; Basak, D.

2008-01-01

ZnO thin films are deposited on the glass substrates by sol-gel drain coating technique by varying the concentration of the sol. X-ray diffraction (XRD) and scanning electron microscopy (SEM) analysis were used to investigate the effect of sol concentration on the crystallinity and surface morphology of the films. The results show that with increase in sol concentration, the value of full width at half maximum (FWHM) of (0 0 2) peak decreases while the strain first increases and then decreases. The sol with higher concentration results in the increase in the grain size. The studies on the optical properties show that the band gap value increases from 3.27 to 3.3 eV when the sol concentration changes from 0.03 to 0.1 M. The photoconductivity studies reveal that the film for 0.05 M sol shows the maximum photoresponse for ultraviolet (UV) wavelength (<400 nm) which is co-related with the deep-level defects. The growth and decay of the photocurrent is found to be slowest for the same film

How Much Weaker Are the Effects of Cations than Those of Anions?

DEFF Research Database (Denmark)

Morita, Takeshi; Westh, Peter; Nishikawa, Keilo

2014-01-01

We characterized the effects of K+ and Cs+ ions on the molecular organization of H2O by the 1-propanol probing methodology, previously developed by us (Phys. Chem. Chem. Phys. 2013, 15, 14548). The results indicated that both ions belong to the class of “hydration center”, which is hydrated by 4...

Early Warning: Brought to you by the DoD Chem-Bio Defense Program

Science.gov (United States)

Security Robots Lasers RSS Feed Early Warning: Brought to you by the DoD Chem-Bio Defense Program help warfighters prevent, protect against, respond to or recover from chem-bio threats and effects . Hassell said he and his team don't monitor the world for chem-bio threats, they develop the tools that

Nanocrystal/sol-gel nanocomposites

Science.gov (United States)

Petruska, Melissa A [Los Alamos, NM; Klimov, Victor L [Los Alamos, NM

2007-06-05

The present invention is directed to solid composites including colloidal nanocrystals within a sol-gel host or matrix and to processes of forming such solid composites. The present invention is further directed to alcohol soluble colloidal nanocrystals useful in formation of sol-gel based solid composites.

3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine

NARCIS (Netherlands)

McGuire, R.; Verhoeven, S.; Vass, M.; Vriend, G.; Esch, I.J. de; Lusher, S.J.; Leurs, R.; Ridder, L.; Kooistra, A.J.; Ritschel, T.; Graaf, C. de

2017-01-01

3D-e-Chem-VM is an open source, freely available Virtual Machine ( http://3d-e-chem.github.io/3D-e-Chem-VM/ ) that integrates cheminformatics and bioinformatics tools for the analysis of protein-ligand interaction data. 3D-e-Chem-VM consists of software libraries, and database and workflow tools

3D-e-Chem-VM : Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine

NARCIS (Netherlands)

McGuire, Ross; Verhoeven, Stefan; Vass, Márton; Vriend, Gerrit; De Esch, Iwan J P; Lusher, Scott J.; Leurs, Rob; Ridder, Lars; Kooistra, Albert J.; Ritschel, Tina; de Graaf, C.

2017-01-01

3D-e-Chem-VM is an open source, freely available Virtual Machine ( http://3d-e-chem.github.io/3D-e-Chem-VM/ ) that integrates cheminformatics and bioinformatics tools for the analysis of protein-ligand interaction data. 3D-e-Chem-VM consists of software libraries, and database and workflow tools

Thermal Decomposition Mechanisms of Alkylimidazolium Ionic Liquids with CN-containing Anions

Science.gov (United States)

2014-11-01

S. P., Heintz, A., Corfield, J.-A., Deyko, A., Lovelock , K. R. J., Licence, P. and Jones, R. G. Journal of Physical Chemistry B, 2008, 112, 11734...Jones, R. G., Licence, P., Lovelock , K. R. J., Satterly, C. J. and Villar-Garcia, I. J. Phys. Chem. Chem. Phys., 2007, 9, 982-990. (45) Holloczki

Communication: The absolute shielding scales of oxygen and sulfur revisited

Energy Technology Data Exchange (ETDEWEB)

Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Ruud, Kenneth, E-mail: kenneth.ruud@uit.no [Centre for Theoretical and Computational Chemistry, University of Tromsø — The Arctic University of Norway, N-9037 Tromsø (Norway); Gauss, Jürgen [Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, D-55128 Mainz (Germany)

2015-03-07

We present an updated semi-experimental absolute shielding scale for the {sup 17}O and {sup 33}S nuclei. These new shielding scales are based on accurate rotational microwave data for the spin–rotation constants of H{sub 2}{sup 17}O [Puzzarini et al., J. Chem. Phys. 131, 234304 (2009)], C{sup 17}O [Cazzoli et al., Phys. Chem. Chem. Phys. 4, 3575 (2002)], and H{sub 2}{sup 33}S [Helgaker et al., J. Chem. Phys. 139, 244308 (2013)] corrected both for vibrational and temperature effects estimated at the CCSD(T) level of theory as well as for the relativistic corrections to the relation between the spin–rotation constant and the absolute shielding constant. Our best estimate for the oxygen shielding constants of H{sub 2}{sup 17}O is 328.4(3) ppm and for C{sup 17}O −59.05(59) ppm. The relativistic correction for the sulfur shielding of H{sub 2}{sup 33}S amounts to 3.3%, and the new sulfur shielding constant for this molecule is 742.9(4.6) ppm.

Effect of sol-age on the surface and optical properties of sol-gel derived mesoporous zirconia thin films

Directory of Open Access Journals (Sweden)

Manish Kumar

2011-06-01

Full Text Available Mesoporous ZrO2 thin films have been deposited by a modified sol-gel dip coating technique using HCl as catalyst. Effects of sol-age on the surface and on the optical properties are studied. Transmission electron micrographs of the films reveal the pore dimensions in mesoporous regime. A strong correlation in surface topography with sol-age has been observed where increase in sol-age induces a systematic enhancement in the value of root mean square roughness of the films. Optical study shows that deposited films have high transmittance and an enhancement of 5.6 times in porosity in films prepared with sol-age of 10 days with respect to that of 1 day. Band gap estimation by Tauc's plots of films is observed to 5.74 eV, which shows invariance with the sol-age.

Sol-gel synthesis of hydroxyapatite; Sintese de hidroxiapatita via sol-gel

Energy Technology Data Exchange (ETDEWEB)

Zupanski, M.D.; Lucena, M.P.P.; Bergmann, C.P., E-mail: michelledunin@yahoo.com.b [Universidade Federal do Rio Grande do Sul (UFRGS), Porto Alegre, RS (Brazil)

2010-07-01

Hydroxyapatite (HAp) has been established as the calcium phosphate based compound with most applications in the biological field. Among the numerous techniques for synthesis of HAp, the sol-gel processing route affords great control over purity and formed phases using low processing temperatures. In addition, the sol-gel approach offers an option for homogeneous HAp coating on metal substrates, as well as the ability to generate nanocrystalline powders. In this work, the sol-gel synthesis of HAp was investigated employing triethyl phosphate and calcium nitrate tetrahydrate as phosphorous and calcium precursors, respectively. The aging effect on phase composition and powder morphology of the final product was studied in terms of temperature and aging time. The powders were studied by using X-ray diffraction, Fourier transform infrared spectroscopy, particle size distribution by laser diffraction and scanning electron microscopy. (author)

ChemAND - a system health monitor for plant chemistry

Energy Technology Data Exchange (ETDEWEB)

Turner, C.W.; Mitchel, G.R.; Tosello, G.; Balakrishnan, P.V.; McKay, G.; Thompson, M. [Atomic Energy of Canada Limited, Chalk River, Ontario (Canada); Dundar, Y.; Bergeron, M.; Laporte, R. [Hydro-Quebec, Groupe Chimie, Centrale Nucleaire Gentilly-2, Gentilly, Quebec (Canada)

2001-03-01

Effective management of plant systems throughout their lifetime requires much more than data acquisition and display - it requires that the plant's system health be continually monitored and managed. AECL has developed a System Health Monitor called ChemAND for CANDU plant chemistry. ChemAND, a Chemistry ANalysis and Diagnostic system, monitors key chemistry parameters in the heat transport system, moderator-cover gas, annulus gas, and the steam cycle during full-power operation. These parameters can be used as inputs to models that calculate the effect of current plant operating conditions on the present and future health of the system. Chemistry data from each of the systems are extracted on a regular basis from the plant's Historical Data Server and are sorted according to function, e.g., indicators for condenser in-leakage, air in-leakage, heavy water leakage into the annulus gas, fuel failure, etc. Each parameter is conveniently displayed and is trended along with its alarm limits. ChemAND currently includes two analytical models developed for the balance-of-plant. The first model, ChemSolv, calculates crevice chemistry conditions in the steam generator (SG) from either the SG blowdown chemistry conditions or from a simulated condenser leak. This information can be used by plant staff to evaluate the susceptibility of the SG tubes to crevice corrosion. ChemSolv also calculates chemistry conditions throughout the steam-cycle system as determined by the transport of volatile species such as ammonia, hydrazine, morpholine, and oxygen. The second model, SLUDGE, calculates the deposit loading and distribution in the SG as a function of time, based on concentrations of corrosion product in the final feedwater for both normal and start-up conditions. Operations personnel can use this information to predict where to inspect and when to clean. (author)

ChemAND - a system health monitor for plant chemistry

International Nuclear Information System (INIS)

Turner, C.W.; Mitchell, G.R.; Tosello, G.; Balakrishnan, P.V.; McKay, G.; Thompson, M.; Dundar, Y.; Bergeron, M.; Laporte, R.

2001-01-01

Effective management of plant systems throughout their lifetime requires much more than data acquisition and display-it requires that the plant's system health be continually monitored and managed. AECL has developed a System Health Monitor called ChemAND for CANDU plant chemistry. ChemAND, a Chemistry ANalysis and Diagnostic system, monitors key chemistry parameters in the heat transport system, moderator-cover gas, annulus gas, and the steam cycle during full-power operation. These parameters can be used as inputs to models that calculate the effect of current plant operating conditions on the present and future health of the system. Chemistry data from each of the systems are extracted on a regular basis from the plant's Historical Data Server and are sorted according to function, e.g., indicators for condenser in-leakage, air in-leakage, heavy water leakage into the annulus gas, fuel failure, etc. Each parameter is conveniently displayed and is trended along with its alarm limits. ChemAND currently includes two analytical models developed for the balance-of-plant. The first model, ChemSolv, calculates crevice chemistry conditions in the steam generator (SG) from either the SG blowdown chemistry conditions or from a simulated condenser leak. This information can be used by plant staff to evaluate the susceptibility of the SG tubes to crevice corrosion. ChemSolv also calculates chemistry conditions throughout the steam cycle system, as determined by the transport of volatile species such as ammonia, hydrazine, morpholine, and oxygen. The second model, SLUDGE, calculates the deposit loading and distribution in the SG as a function of time, based on concentrations of corrosion product in the final feedwater for both normal and start-up conditions. Operations personnel can use this information to predict where to inspect and when to clean. (author)

ChemAND - a system health monitor for plant chemistry

International Nuclear Information System (INIS)

Turner, C.W.; Mitchel, G.R.; Tosello, G.; Balakrishnan, P.V.; McKay, G.; Thompson, M.; Dundar, Y.; Bergeron, M.; Laporte, R.

2001-03-01

Effective management of plant systems throughout their lifetime requires much more than data acquisition and display - it requires that the plant's system health be continually monitored and managed. AECL has developed a System Health Monitor called ChemAND for CANDU plant chemistry. ChemAND, a Chemistry ANalysis and Diagnostic system, monitors key chemistry parameters in the heat transport system, moderator-cover gas, annulus gas, and the steam cycle during full-power operation. These parameters can be used as inputs to models that calculate the effect of current plant operating conditions on the present and future health of the system. Chemistry data from each of the systems are extracted on a regular basis from the plant's Historical Data Server and are sorted according to function, e.g., indicators for condenser in-leakage, air in-leakage, heavy water leakage into the annulus gas, fuel failure, etc. Each parameter is conveniently displayed and is trended along with its alarm limits. ChemAND currently includes two analytical models developed for the balance-of-plant. The first model, ChemSolv, calculates crevice chemistry conditions in the steam generator (SG) from either the SG blowdown chemistry conditions or from a simulated condenser leak. This information can be used by plant staff to evaluate the susceptibility of the SG tubes to crevice corrosion. ChemSolv also calculates chemistry conditions throughout the steam-cycle system as determined by the transport of volatile species such as ammonia, hydrazine, morpholine, and oxygen. The second model, SLUDGE, calculates the deposit loading and distribution in the SG as a function of time, based on concentrations of corrosion product in the final feedwater for both normal and start-up conditions. Operations personnel can use this information to predict where to inspect and when to clean. (author)

Exploring Physics with Computer Animation and PhysGL

Science.gov (United States)

Bensky, T. J.

2016-10-01

This book shows how the web-based PhysGL programming environment (http://physgl.org) can be used to teach and learn elementary mechanics (physics) using simple coding exercises. The book's theme is that the lessons encountered in such a course can be used to generate physics-based animations, providing students with compelling and self-made visuals to aid their learning. Topics presented are parallel to those found in a traditional physics text, making for straightforward integration into a typical lecture-based physics course. Users will appreciate the ease at which compelling OpenGL-based graphics and animations can be produced using PhysGL, as well as its clean, simple language constructs. The author argues that coding should be a standard part of lower-division STEM courses, and provides many anecdotal experiences and observations, that include observed benefits of the coding work.

Chem/bio sensing with non-classical light and integrated photonics.

Science.gov (United States)

Haas, J; Schwartz, M; Rengstl, U; Jetter, M; Michler, P; Mizaikoff, B

2018-01-29

Modern quantum technology currently experiences extensive advances in applicability in communications, cryptography, computing, metrology and lithography. Harnessing this technology platform for chem/bio sensing scenarios is an appealing opportunity enabling ultra-sensitive detection schemes. This is further facilliated by the progress in fabrication, miniaturization and integration of visible and infrared quantum photonics. Especially, the combination of efficient single-photon sources together with waveguiding/sensing structures, serving as active optical transducer, as well as advanced detector materials is promising integrated quantum photonic chem/bio sensors. Besides the intrinsic molecular selectivity and non-destructive character of visible and infrared light based sensing schemes, chem/bio sensors taking advantage of non-classical light sources promise sensitivities beyond the standard quantum limit. In the present review, recent achievements towards on-chip chem/bio quantum photonic sensing platforms based on N00N states are discussed along with appropriate recognition chemistries, facilitating the detection of relevant (bio)analytes at ultra-trace concentration levels. After evaluating recent developments in this field, a perspective for a potentially promising sensor testbed is discussed for reaching integrated quantum sensing with two fiber-coupled GaAs chips together with semiconductor quantum dots serving as single-photon sources.

Sol-gel bonding of silicon wafers

International Nuclear Information System (INIS)

Barbe, C.J.; Cassidy, D.J.; Triani, G.; Latella, B.A.; Mitchell, D.R.G.; Finnie, K.S.; Short, K.; Bartlett, J.R.; Woolfrey, J.L.; Collins, G.A.

2005-01-01

Sol-gel bonds have been produced between smooth, clean silicon substrates by spin-coating solutions containing partially hydrolysed silicon alkoxides. The two coated substrates were assembled and the resulting sandwich fired at temperatures ranging from 60 to 600 deg. C. The sol-gel coatings were characterised using attenuated total reflectance Fourier transform infrared spectroscopy, ellipsometry, and atomic force microscopy, while the corresponding bonded specimens were investigated using scanning electron microscopy and cross-sectional transmission electron microscopy. Mechanical properties were characterised using both microindentation and tensile testing. Bonding of silicon wafers has been successfully achieved at temperatures as low as 60 deg. C. At 300 deg. C, the interfacial fracture energy was 1.55 J/m 2 . At 600 deg. C, sol-gel bonding provided superior interfacial fracture energy over classical hydrophilic bonding (3.4 J/m 2 vs. 1.5 J/m 2 ). The increase in the interfacial fracture energy is related to the increase in film density due to the sintering of the sol-gel interface with increasing temperature. The superior interfacial fracture energy obtained by sol-gel bonding at low temperature is due to the formation of an interfacial layer, which chemically bonds the two sol-gel coatings on each wafer. Application of a tensile stress on the resulting bond leads to fracture of the samples at the silicon/sol-gel interface

Distributed chemical computing using ChemStar: an open source java remote method invocation architecture applied to large scale molecular data from PubChem.

Science.gov (United States)

Karthikeyan, M; Krishnan, S; Pandey, Anil Kumar; Bender, Andreas; Tropsha, Alexander

2008-04-01

We present the application of a Java remote method invocation (RMI) based open source architecture to distributed chemical computing. This architecture was previously employed for distributed data harvesting of chemical information from the Internet via the Google application programming interface (API; ChemXtreme). Due to its open source character and its flexibility, the underlying server/client framework can be quickly adopted to virtually every computational task that can be parallelized. Here, we present the server/client communication framework as well as an application to distributed computing of chemical properties on a large scale (currently the size of PubChem; about 18 million compounds), using both the Marvin toolkit as well as the open source JOELib package. As an application, for this set of compounds, the agreement of log P and TPSA between the packages was compared. Outliers were found to be mostly non-druglike compounds and differences could usually be explained by differences in the underlying algorithms. ChemStar is the first open source distributed chemical computing environment built on Java RMI, which is also easily adaptable to user demands due to its "plug-in architecture". The complete source codes as well as calculated properties along with links to PubChem resources are available on the Internet via a graphical user interface at http://moltable.ncl.res.in/chemstar/.

Calculation of Kinetic Data for Processes Leading to UV Signatures

Science.gov (United States)

1989-03-31

Jv we make use of the numerical algorithm developed by Stodden and Micha 17, extending it to the equations of motion in curvilinear coordinates. To be...in the field of the average potential V(Q). The set of equations (4.13’) have been recently derived by Stodden and Michat 5 in a more tedious.way by...B. Bloom, J. Chem. Phys. 83, 5703 (1985) 5 P. K. Swamninathan, C. D. Stodden , and D. A. Micha, J. Chem. Phys., in press (1989). 6 R. A. Marcus, Chem

Sol-gel processing to form doped sol-gel monoliths inside hollow core optical fiber and sol-gel core fiber devices made thereby

Science.gov (United States)

Shaw, Harry C. (Inventor); Ott, Melanie N. (Inventor); Manuel, Michele V. (Inventor)

2002-01-01

A process of fabricating a fiber device includes providing a hollow core fiber, and forming a sol-gel material inside the hollow core fiber. The hollow core fiber is preferably an optical fiber, and the sol-gel material is doped with a dopant. Devices made in this manner includes a wide variety of sensors.

Consequences of ChemR23 heteromerization with the chemokine receptors CXCR4 and CCR7.

Science.gov (United States)

de Poorter, Cédric; Baertsoen, Kevin; Lannoy, Vincent; Parmentier, Marc; Springael, Jean-Yves

2013-01-01

Recent studies have shown that heteromerization of the chemokine receptors CCR2, CCR5 and CXCR4 is associated to negative binding cooperativity. In the present study, we build on these previous results, and investigate the consequences of chemokine receptor heteromerization with ChemR23, the receptor of chemerin, a leukocyte chemoattractant protein structurally unrelated to chemokines. We show, using BRET and HTRF assays, that ChemR23 forms homomers, and provide data suggesting that ChemR23 also forms heteromers with the chemokine receptors CCR7 and CXCR4. As previously described for other chemokine receptor heteromers, negative binding cooperativity was detected between ChemR23 and chemokine receptors, i.e. the ligands of one receptor competed for the binding of a specific tracer of the other. We also showed, using mouse bone marrow-derived dendritic cells prepared from wild-type and ChemR23 knockout mice, that ChemR23-specific ligands cross-inhibited CXCL12 binding on CXCR4 in a ChemR23-dependent manner, supporting the relevance of the ChemR23/CXCR4 interaction in native leukocytes. Finally, and in contrast to the situation encountered for other previously characterized CXCR4 heteromers, we showed that the CXCR4-specific antagonist AMD3100 did not cross-inhibit chemerin binding in cells co-expressing ChemR23 and CXCR4, demonstrating that cross-regulation by AMD3100 depends on the nature of receptor partners with which CXCR4 is co-expressed.

Watching Conformations of Biomolecules: a Microwave Spectroscopy Approach

Science.gov (United States)

Lopez, J. C.

2011-06-01

The combination of laser ablation with Fourier transform microwave spectroscopy in supersonic jets (LA-MB-FTMW) has made possible the gas-phase study of solid biomolecules with high melting points. In the experiment, solids are efficiently vaporized by a high-energy laser pulse, supersonically expanded into a evacuated Fabry-Perot cavity and characterised by their rotational spectra. Recent improvements such as the use of picosecond pulse lasers, new ablation nozzles and the extension of the range of the spectrometers to low frequecy have notably increased the sensitivity of our experimental setup. To date different α-, β- and γ-amino acids have been studied using this technique, making possible the characterization of their preferred conformations and gaining insight in the role of intramolecular interactions. Even in conformationally challenging systems the different rotamers of such biomolecules can be identified by rotational spectroscopy as can be illustrated by the assignment of six low-energy conformers in cysteine and aspartic acid, seven in serine and threonine,^a and nine in γ-amino butyric acid (GABA). In all cases the low-energy conformers have been conclusive identified from their experimental rotational and 14N quadrupole coupling constants. The spectra of neurotransmitters and of the nucleic acid bases uracil, thymine, cytosine and guanine have also been studied and their preferred conformers or tautomeric forms determined. The complexes between amino acids and nucleic acid bases with water have also been investigated to obtain information on the possible changes induced in the conformational or tautomeric preferences by the addition of solvent molecules. J. L. Alonso, C. Pérez, M. E. Sanz, J. C. López, S. Blanco, Phys. Chem. Chem. Phys. 11, 617-627 (2009) and references therein M. E. Sanz, J. C. López, J. L. Alonso, Phys. Chem. Chem. Phys., 12, 3573-3578 (2010) S. Blanco, J. C. López, S. Mata and J. L. Alonso, Angew. Chem. Int. Ed. 49, 9187

Synthesis, crystal structure, thermal analysis and dielectric ...

Indian Academy of Sciences (India)

[13] Perry C H and Lowdes R P 1969 J. Chem. Phys. 51 3648. [14] Sheldrick G M 1997 SHELXS9, Program for the Refinement of Crystal Structures (Germany: University of Gottingen). [15] Loukil M, Kabadou A, Salles Ph and Ben Salah A 2004 Chem. Phys. 300 247. [16] Rolies M M and De Ranter C J 1978 Acta Crystallogr.

Optimal hysteretic control for a B M A P &sol; S M &sol; 1 &sol; N queue with two operation modes

Directory of Open Access Journals (Sweden)

Dudin Alexander N.

1999-01-01

Full Text Available We consider B M A P &sol; S M &sol; 1 type queueing system with finite buffer of size N . The system has two operation modes, which are characterized by the matrix generating function of B M A P -input, the kernel of the semi-Markovian service process, and utilization cost. An algorithm for determining the optimal hysteresis strategy is presented.

Sol-gel-state of hydrated zirconium dioxide

International Nuclear Information System (INIS)

Karakchiev, L.G.; Lyakhov, N.Z.

1995-01-01

The change in viscosity and density of a system in the course of sol-gel-xerogel has been traced. The size and molecular mass of particles in sol have been determined. Initial sol is practically a monodisperse system. Gel is a spatial net of similar particles. Reversible character of sol-gel transition with a change in water content in the system suggests instability of the bond between the particles in the structure of the solid state body formed. 11 refs.; 4 figs

Exploring the Structure of Nitrogen-Rich Ionic Liquids and Their Binding to the Surface of Oxide-Free Boron Nanoparticles

Science.gov (United States)

2013-01-29

results have to be interpreted with caution. Lovelock et al.61 have shown that clean surfaces can be obtained by sputtering for the [CnC1Im][Tf2N] IL...Licence, P. Langmuir 2006, 22, 9386−9392. (58) Hurisso, B. B.; Lovelock , K. R.; Licence, P. Phys. Chem. Chem. Phys. 2011, 13, 17737−48. (59) Zhang, H.; Cui...H. Langmuir 2009, 25, 2604−2612. (60) Zhang, Q.; Ma, X.; Liu, S.; Yang, B.; Lu, L.; He, Y.; Deng, Y. J. Mater. Chem. 2011, 21, 6864. (61) Lovelock , K

ChemTS: an efficient python library for de novo molecular generation

Science.gov (United States)

Yang, Xiufeng; Zhang, Jinzhe; Yoshizoe, Kazuki; Terayama, Kei; Tsuda, Koji

2017-12-01

Automatic design of organic materials requires black-box optimization in a vast chemical space. In conventional molecular design algorithms, a molecule is built as a combination of predetermined fragments. Recently, deep neural network models such as variational autoencoders and recurrent neural networks (RNNs) are shown to be effective in de novo design of molecules without any predetermined fragments. This paper presents a novel Python library ChemTS that explores the chemical space by combining Monte Carlo tree search and an RNN. In a benchmarking problem of optimizing the octanol-water partition coefficient and synthesizability, our algorithm showed superior efficiency in finding high-scoring molecules. ChemTS is available at https://github.com/tsudalab/ChemTS.

Consequences of ChemR23 heteromerization with the chemokine receptors CXCR4 and CCR7.

Directory of Open Access Journals (Sweden)

Cédric de Poorter

Full Text Available Recent studies have shown that heteromerization of the chemokine receptors CCR2, CCR5 and CXCR4 is associated to negative binding cooperativity. In the present study, we build on these previous results, and investigate the consequences of chemokine receptor heteromerization with ChemR23, the receptor of chemerin, a leukocyte chemoattractant protein structurally unrelated to chemokines. We show, using BRET and HTRF assays, that ChemR23 forms homomers, and provide data suggesting that ChemR23 also forms heteromers with the chemokine receptors CCR7 and CXCR4. As previously described for other chemokine receptor heteromers, negative binding cooperativity was detected between ChemR23 and chemokine receptors, i.e. the ligands of one receptor competed for the binding of a specific tracer of the other. We also showed, using mouse bone marrow-derived dendritic cells prepared from wild-type and ChemR23 knockout mice, that ChemR23-specific ligands cross-inhibited CXCL12 binding on CXCR4 in a ChemR23-dependent manner, supporting the relevance of the ChemR23/CXCR4 interaction in native leukocytes. Finally, and in contrast to the situation encountered for other previously characterized CXCR4 heteromers, we showed that the CXCR4-specific antagonist AMD3100 did not cross-inhibit chemerin binding in cells co-expressing ChemR23 and CXCR4, demonstrating that cross-regulation by AMD3100 depends on the nature of receptor partners with which CXCR4 is co-expressed.

Method of making ionic liquid mediated sol-gel sorbents

Science.gov (United States)

Malik, Abdul; Shearrow, Anne M.

2017-01-31

Ionic liquid (IL)-mediated sol-gel hybrid organic-inorganic materials present enormous potential for effective use in analytical microextraction. One obstacle to materializing this prospect arises from high viscosity of ILs significantly slowing down sol-gel reactions. A method was developed which provides phosphonium-based, pyridinium-based, and imidazolium-based IL-mediated advanced sol-gel organic-inorganic hybrid materials for capillary microextraction. Scanning electron microscopy results demonstrate that ILs can serve as porogenic agents in sol-gel reactions. IL-mediated sol-gel coatings prepared with silanol-terminated polymers provided up to 28 times higher extractions compared to analogous sol-gel coatings prepared without any IL in the sol solution. This study shows that IL-generated porous morphology alone is not enough to provide effective extraction media: careful choice of the organic polymer and the precursor with close sol-gel reactivity must be made to ensure effective chemical bonding of the organic polymer to the created sol-gel material to be able to provide the desired sorbent characteristics.

Sol-gel additive for systems with inorganic binders

International Nuclear Information System (INIS)

Akstinat, M.; Antenen, D.; Suter, W.

1996-01-01

A sol-gel additive for inorganic binder systems and sol-gel process for producing air-placed concrete and mortar by using such sol-gel additives are disclosed. Sol-gel additives for gel-derived inorganic binder systems (for example plaster, cement, lime, special slags, etc.) marked improve the consistency of such binder systems during processing or allow their consistency to be regulated. In addition, these sol-gel additives regulate setting times and substantially improve durability (chemical resistance, reduced permeability) and the mechanical properties of the set binder system. (author)

Effect of Chelating Agents on the Stability of Nano-TiO2 Sol Particles for Sol-Gel Coating.

Science.gov (United States)

Maeng, Wan Young; Yoo, Mi

2015-11-01

Agglomeration of sol particles in a titanium alkoxide (tetrabutyl orthotitanate (TBOT), > 97%) solution during the hydrolysis and condensation steps makes the sol solution difficult to use for synthesizing homogeneous sol-gel coating. Here, we have investigated the effect of stabilizing agents (acetic acid and ethyl acetoacetate (EAcAc)) on the agglomeration of Ti alkoxide particles during hydrolysis and condensation in order to determine the optimized conditions for controlling the precipitation of TiO2 particles. The study was conducted at R(AC) ([acetic acid]/[TBOT]) = 0.1-5 and R(EAcAc)([EAcAc]/[TBOT]) = 0.05-0.65. We also studied the effects of a basic catalyst ethanolamine (ETA), water, and HCl on sol stability. The chelating ligands in the precursor sol were analyzed with FT-IR. The coating properties were examined by focused ion beam. The stabilizing agents (acetic acid and EAcAc) significantly influenced the agglomeration and precipitation of TBOT precursor particles during hydrolysis. As R(AC) and R(EAcAc) increased, the agglomeration remarkably decreased. The stability of the sol with acetic acid and EAcAc arises from the coordination of the chelating ligand to TBOT that hinders hydrolysis and condensation. A uniform fine coating (thickness: 30 nm) on stainless steel was obtained by using an optimized sol with R(AC) = 0.5 and R(EAcAc) = 0.65.

Structural evolution of silica sols modified with formamide

Directory of Open Access Journals (Sweden)

Lenza R.F.S.

2001-01-01

Full Text Available In this work we investigated the influence of formamide on the acid-catalyzed sol-gel process by Fourier transform infrared spectroscopy (FTIR. Three silica sols were studied: Sol catalyzed with nitric acid without formamide, sol catalyzed with nitric acid containing formamide and sol catalyzed with a mixture of nitric acid and hydrofluoric acid and modified with formamide. Following the time evolution of both the Si-(OH stretching vibration at around 950 cm-1 and the Si-O-(Si vibration between 1040 cm-1 and 1200 cm-1 we were able to describe the structural evolution of each sol. The curve of evolution of Si-(OH stretching vibration corresponding to sol A has a simple asymptotic evolution. In the case of formamide containing sol, we observed a two-step structural evolution indicating that for the system containing formamide the polymerization goes through a temporary stabilization of oligomers, which can explain the non-variation of the Si-O(H bond wavenumber for a certain time. Gelation times were of several days for gels without formamide and few hours for gels containing additive. The presence of additive resulted in a highly interconnected gel.

Functional coatings: the sol-gel approach

International Nuclear Information System (INIS)

Belleville, Ph.

2010-01-01

CEA's sol-gel laboratory is specialized in the development of innovative sol-gel optical coatings and has extended its application field to membrane materials and coatings for energy conversion, to electric coatings for microelectronics devices and to thin films for gas sensing. This article describes, by way of examples, the laboratory's research on sol-gel functional coatings, including nano-material synthesis, organic-inorganic hybrid-based solution preparation as well as deposition process development and prototyping. (author)

FastChem: An ultra-fast equilibrium chemistry

Science.gov (United States)

Kitzmann, Daniel; Stock, Joachim

2018-04-01

FastChem is an equilibrium chemistry code that calculates the chemical composition of the gas phase for given temperatures and pressures. Written in C++, it is based on a semi-analytic approach, and is optimized for extremely fast and accurate calculations.

The SOL width and the MHD interchange instability in tokamaks

Energy Technology Data Exchange (ETDEWEB)

Kerner, W [Commission of the European Communities, Abingdon (United Kingdom). JET Joint Undertaking; Pogutse, O [Kurchatov institute, Moscow (Russian Federation)

1994-07-01

Instabilities in the SOL plasma can strongly influence the SOL plasma behaviour and in particular the SOL width. The SOL stability analysis shows that there exists a critical ratio of the thermal energy and the magnetic energy. If the SOL beta is greater than this critical value, the magnetic field cannot prevent the plasma displacement and a strong MHD instability in the SOL occurs. In the opposite case only slower resistive instabilities can develop. A theoretical investigation of the SOL plasma stability is presented for JET single-null and double-null divertor configurations. The dependence of the stability threshold on the SOL beta and on the sheath resistance is established. Applying a simple mixing length argument gives the scaling of the SOL width. 5 refs., 2 figs.

The PubChem chemical structure sketcher

Directory of Open Access Journals (Sweden)

Ihlenfeldt Wolf D

2009-12-01

Full Text Available Abstract PubChem is an important public, Web-based information source for chemical and bioactivity information. In order to provide convenient structure search methods on compounds stored in this database, one mandatory component is a Web-based drawing tool for interactive sketching of chemical query structures. Web-enabled chemical structure sketchers are not new, being in existence for years; however, solutions available rely on complex technology like Java applets or platform-dependent plug-ins. Due to general policy and support incident rate considerations, Java-based or platform-specific sketchers cannot be deployed as a part of public NCBI Web services. Our solution: a chemical structure sketching tool based exclusively on CGI server processing, client-side JavaScript functions, and image sequence streaming. The PubChem structure editor does not require the presence of any specific runtime support libraries or browser configurations on the client. It is completely platform-independent and verified to work on all major Web browsers, including older ones without support for Web2.0 JavaScript objects.

ChemProt-2.0: visual navigation in a disease chemical biology database

DEFF Research Database (Denmark)

Kjærulff, Sonny Kim; Wich, Louis; Kringelum, Jens Vindahl

2013-01-01

ChemProt-2.0 (http://www.cbs.dtu.dk/services/ChemProt-2.0) is a public available compilation of multiple chemical-protein annotation resources integrated with diseases and clinical outcomes information. The database has been updated to > 1.15 million compounds with 5.32 millions bioactivity measu...

Sol-gel method for encapsulating molecules

Science.gov (United States)

Brinker, C. Jeffrey; Ashley, Carol S.; Bhatia, Rimple; Singh, Anup K.

2002-01-01

A method for encapsulating organic molecules, and in particular, biomolecules using sol-gel chemistry. A silica sol is prepared from an aqueous alkali metal silicate solution, such as a mixture of silicon dioxide and sodium or potassium oxide in water. The pH is adjusted to a suitably low value to stabilize the sol by minimizing the rate of siloxane condensation, thereby allowing storage stability of the sol prior to gelation. The organic molecules, generally in solution, is then added with the organic molecules being encapsulated in the sol matrix. After aging, either a thin film can be prepared or a gel can be formed with the encapsulated molecules. Depending upon the acid used, pH, and other processing conditions, the gelation time can be from one minute up to several days. In the method of the present invention, no alcohols are generated as by-products during the sol-gel and encapsulation steps. The organic molecules can be added at any desired pH value, where the pH value is generally chosen to achieve the desired reactivity of the organic molecules. The method of the present invention thereby presents a sufficiently mild encapsulation method to retain a significant portion of the activity of the biomolecules, compared with the activity of the biomolecules in free solution.

Fixed node diffusion Monte Carlo using a genetic algorithm: a study of the CO-(4)He(N) complex, N = 1…10.

Science.gov (United States)

Ramilowski, Jordan A; Farrelly, David

2012-06-14

The diffusion Monte Carlo (DMC) method is a widely used algorithm for computing both ground and excited states of many-particle systems; for states without nodes the algorithm is numerically exact. In the presence of nodes approximations must be introduced, for example, the fixed-node approximation. Recently we have developed a genetic algorithm (GA) based approach which allows the computation of nodal surfaces on-the-fly [Ramilowski and Farrelly, Phys. Chem. Chem. Phys., 2010, 12, 12450]. Here GA-DMC is applied to the computation of rovibrational states of CO-(4)He(N) complexes with N≤ 10. These complexes have been the subject of recent high resolution microwave and millimeter-wave studies which traced the onset of microscopic superfluidity in a doped (4)He droplet, one atom at a time, up to N = 10 [Surin et al., Phys. Rev. Lett., 2008, 101, 233401; Raston et al., Phys. Chem. Chem. Phys., 2010, 12, 8260]. The frequencies of the a-type (microwave) series, which correlate with end-over-end rotation in the CO-(4)He dimer, decrease from N = 1 to 3 and then smoothly increase. This signifies the transition from a molecular complex to a quantum solvated system. The frequencies of the b-type (millimeter-wave) series, which evolves from free rotation of the rigid CO molecule, initially increase from N = 0 to N∼ 6 before starting to decrease with increasing N. An interesting feature of the b-type series, originally observed in the high resolution infra-red (IR) experiments of Tang and McKellar [J. Chem. Phys., 2003, 119, 754] is that, for N = 7, two lines are observed. The GA-DMC algorithm is found to be in good agreement with experimental results and possibly detects the small (∼0.7 cm(-1)) splitting in the b-series line at N = 7. Advantages and disadvantages of GA-DMC are discussed.

Sol-gel derived sorbents

Science.gov (United States)

Sigman, Michael E.; Dindal, Amy B.

2003-11-11

Described is a method for producing copolymerized sol-gel derived sorbent particles for the production of copolymerized sol-gel derived sorbent material. The method for producing copolymerized sol-gel derived sorbent particles comprises adding a basic solution to an aqueous metal alkoxide mixture for a pH.ltoreq.8 to hydrolyze the metal alkoxides. Then, allowing the mixture to react at room temperature for a precalculated period of time for the mixture to undergo an increased in viscosity to obtain a desired pore size and surface area. The copolymerized mixture is then added to an immiscible, nonpolar solvent that has been heated to a sufficient temperature wherein the copolymerized mixture forms a solid upon the addition. The solid is recovered from the mixture, and is ready for use in an active sampling trap or activated for use in a passive sampling trap.

Synthesis of uranium and thorium dioxides by Complex Sol-Gel Processes (CSGP). Synthesis of uranium oxides by Complex Sol-Gel Processes (CSGP)

International Nuclear Information System (INIS)

Deptula, A.; Brykala, M.; Lada, W.; Olczak, T.; Wawszczak, D.; Chmielewski, A.G.; Modolo, G.; Daniels, H.

2010-01-01

In the Institute of Nuclear Chemistry and Technology (INCT), a new method of synthesis of uranium and thorium dioxides by original variant of sol-gel method - Complex Sol-Gel Process (CSGP), has been elaborated. The main modification step is the formation of nitrate-ascorbate sols from components alkalized by aqueous ammonia. Those sols were gelled into: - irregularly agglomerates by evaporation of water; - medium sized microspheres (diameter <150) by IChTJ variant of sol-gel processes by water extraction from drops of emulsion sols in 2-ethylhexanol-1 by this solvent. Uranium dioxide was obtained by a reduction of gels with hydrogen at temperatures >700 deg. C, while thorium dioxide by a simple calcination in the air atmosphere. (authors)

Mesure de la vitesse d'infiltration des eaux dans le sol : Cas des sols ...

African Journals Online (AJOL)

C'est donc une infiltration superficielle qui ne peut pas modifier la composition des eaux de l'aquifère. Ces sols sont alors favorables à une telle agriculture. Mots clés: mesure, vitesse, infiltration, sols, pollutions, eau, Niari, Congo. English Title: Measuring the speed of the water infiltration into the soil: case of the soil of the ...

Analysis of photon count data from single-molecule fluorescence experiments

Science.gov (United States)

Burzykowski, T.; Szubiakowski, J.; Rydén, T.

2003-03-01

We consider single-molecule fluorescence experiments with data in the form of counts of photons registered over multiple time-intervals. Based on the observation schemes, linking back to works by Dehmelt [Bull. Am. Phys. Soc. 20 (1975) 60] and Cook and Kimble [Phys. Rev. Lett. 54 (1985) 1023], we propose an analytical approach to the data based on the theory of Markov-modulated Poisson processes (MMPP). In particular, we consider maximum-likelihood estimation. The method is illustrated using a real-life dataset. Additionally, the properties of the proposed method are investigated through simulations and compared to two other approaches developed by Yip et al. [J. Phys. Chem. A 102 (1998) 7564] and Molski [Chem. Phys. Lett. 324 (2000) 301].

Opportunity's Surroundings on Sol 1687

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this 360-degree view of the rover's surroundings on the 1,687th Martian day, or sol, of its surface mission (Oct. 22, 2008). Opportunity had driven 133 meters (436 feet) that sol, crossing sand ripples up to about 10 centimeters (4 inches) tall. The tracks visible in the foreground are in the east-northeast direction. Opportunity's position on Sol 1687 was about 300 meters southwest of Victoria Crater. The rover was beginning a long trek toward a much larger crater, Endeavour, about 12 kilometers (7 miles) to the southeast. This view is presented as a cylindrical projection with geometric seam correction.

Fulltext PDF

Indian Academy of Sciences (India)

TECS

(a) Gearheart L A, Somoza M M, Rivers W E, Mur- phy C J, Coleman R S and Berg M A 2003 J. Am. Chem. Soc. 125 11812; (b) Brauns E B, Madaras M. L, Coleman R S and Berg M A 2002 Phys. Rev. Lett. 88 158101-1-4. 19. Frauchiger L, Shirota H, Uhrich K E and Castner E. W Jr 2002 J. Phys. Chem. B106 7463. 20.

Excess molar volumes and viscosities of binary mixtures of some ...

Indian Academy of Sciences (India)

Unknown

... H T S, Aralaguppi M I and. Hansen K C 1994 J. Chem. Eng. Data 39 251. 43. Pal A and Kumar H 2001 Fluid Phase Equilibria 181 17. 44. Reed T M III and Taylor T E 1959 J. Phys. Chem. 63 58. 45. Meyer R, Meyer J, Metzer J and Peneloux A 1971 J. Chim. Phys. 68 406. 46. Palepu R, Oliver J and Mackinnon B 1985 Can.

NSSEFF COMPUTATIONAL AND THEORETICAL DESIGN OF PHOTO AND MECHANORESPONSIVE MOLECULAR DEVICES

Science.gov (United States)

2016-11-10

piston ). Once we discovered reactions in this way, we realized that the reactions could then be studied with...Cluster Singles and Doubles via Tensor Hypercontraction: THC-CC2," J. Chem. Phys. 138, 124111 (2013). 26. E.G. Hohenstein, S.I.L. Kokkila, R.M...Singles and Doubles via Orbital-Weighted Least-Squares Tensor Hypercontraction," J. Chem. Phys. 140, 181102 (2014). 29. R.M. Parrish, E.G.

Exploring the High-Pressure Behavior of PETN: A Combined Quantum Mechanical and Experimental Study

Science.gov (United States)

2006-11-01

calculations to explore the hypothesized compression-induced polymorphic phase transition [Gruzdkov 2004]. The initial crystal in these Figure 4...Scuseria, G.E., and Chabalowski, C.F. 2004: An ab Initio Study of Solid Nitromethane, HMX , RDX , and CL20: Successes and Failures of DFT. J. Phys. Chem... RDX , HMX , HNIW, and PETN Crystals. J. Phys. Chem. B, 103, 6783. Trotter, J., 1963: Bond lengths and angles in Pentaerythritol Tetranitrate. Acta

Symposium on Molecular Spectroscopy (39th) Held in Columbus, Ohio on 11-15 Jun 84.

Science.gov (United States)

1984-06-15

02139; R. BACIS, and S. CHURASSY, Laboratoire de Spectrometrie lonique et Moleculaire, Universit Claude Bernard (Lvon 1), 69622 Villeurbanne, France. r...Spectrometrie * lonique et Moleculaire, Universite Claude Bernard -Lyon I, 69622 Villeurbanne, - France; C. LINTON, Department of Physics, University of New...National Bureau of Standards. 3. S. Muenter and W. Klemperer, J. Chem. Phys. 52, 6033 (1970). 20. K. Hindermann and C. D. Cornwell , J. Chem. Ph-ys. 48

Effects of parameters of sol-gel process on the phase evolution of sol-gel-derived hydroxyapatite

International Nuclear Information System (INIS)

Eshtiagh-Hosseini, Hossein; Housaindokht, Mohammad Reza; Chahkandi, Mohammad

2007-01-01

It has been established that hydroxyapatite powders can be produced using an alkoxide-based sol-gel technique. Nanocrystalline powders of hydroxyapatite (HA) were prepared from Ca(NO 3 ) 2 .4H 2 O and PO(OC 2 H 5 ) 3 as calcium and phosphorus precursors, respectively, using a sol-gel route. For a number of samples, sol of phosphorus was first hydrolyzed for 24 h with distilled water. The sol temperature, aging time and heat treatment temperature on apatite formation were systematically studied. Increasing the aging time affected the reducing of CaO. Also, increasing the mixed sol solution temperature up to 80 deg. C had a positive effect on the disappearance of impurity phases. With the increase of the calcination temperature >600 deg. C, calcium phosphate impurity phases disappeared. Structural evolution during the synthesis of hydroxyapatite is investigated by using infrared (IR) analysis, X-ray diffraction (XRD), thermal behavior (DTA), and elemental analysis of electron microscopy examination (SEM). X-ray diffraction with the aid of Scherrer and Williamson-Hall equations has been used to characterize the distributions of crystallite size and micro-strain of HA powders .The results indicated that mean crystallite size increased and micro-strain decreased significantly with the rise in firing temperature

Polymeric-silica-based sols for membrane modification applications: sol-gel synthesis and characterization with SAXS

NARCIS (Netherlands)

de Lange, Rob; de Lange, R.S.A.; Hekkink, J.H.A.; Hekkink, J.H.A.; Keizer, Klaas; Burggraaf, Anthonie; Burggraaf, A.J.

1995-01-01

Polymeric SiO2 and binary SiO2/TiO2, SiO2/ZrO2 and SiO2/Al2O3 sols, for ceramic membrane modification applications, have been prepared by acid-catalyzed hydrolysis and condensation of alkoxides in alcohol. The sols were characterized with small angle X-ray scattering, using synchrotron radiation.

Highly concentrated zinc oxide nanocrystals sol with strong blue emission

International Nuclear Information System (INIS)

Vafaee, M.; Sasani Ghamsari, M.; Radiman, S.

2011-01-01

Highly concentrated ZnO sol was synthesized by an improved sol-gel method. Water was used as a modifier to control the sol-gel reaction and provide a way to increase the sol concentration. Concentration of ZnO in the prepared sol is higher than from other methods. Optical absorption and photoluminescence were used to investigate optical properties of the prepared sol. FTIR test was performed to study the influence of water on the compounds of as-prepared sol. The size and morphology of ZnO nanoparticles have been studied by HRTEM. The prepared colloidal ZnO nanocrystals have narrow size distribution (5-8 nm) and showed strong blue emission. The prepared sol has enough potential for optoelectronic applications. - Research highlights: → Novel sol-gel route has been employed to prepare highly concentrated ZnO colloidal nanocrystals. → Water has been used to control the sources of emission in synthesized material. → A strong blue luminescent material has been obtained.

ChemProt-3.0: a global chemical biology diseases mapping

DEFF Research Database (Denmark)

Kringelum, Jens Vindahl; Kjærulff, Sonny Kim; Brunak, Søren

2016-01-01

ChemProt is a publicly available compilation of chemical-protein-disease annotation resources that enables the study of systems pharmacology for a small molecule across multiple layers of complexity from molecular to clinical levels. In this third version, ChemProt has been updated to more than 1...... properties. In addition, the user has the possibility to search by compound, target, pathway, disease and clinical effect. Genetic variations associated to target proteins were integrated, making it possible to plan pharmacogenetic studies and to suggest human response variability to drug. Finally...

Calibrating the ChemCam LIBS for Carbonate Minerals on Mars

Science.gov (United States)

Wiens, Roger C.; Clegg, Samuel M.; Ollila, Ann M.; Barefield, James E.; Lanza, Nina; Newsom, Horton E.

2009-01-01

The ChemCam instrument suite on board the NASA Mars Science Laboratory (MSL) rover includes the first LIBS instrument for extraterrestrial applications. Here we examine carbonate minerals in a simulated martian environment using the LIDS technique in order to better understand the in situ signature of these materials on Mars. Both chemical composition and rock type are determined using multivariate analysis (MVA) techniques. Composition is confirmed using scanning electron microscopy (SEM) techniques. Our initial results suggest that ChemCam can recognize and differentiate between carbonate materials on Mars.

Hydrogen adsorption strength and sites in the metal organic framework MOF5: Comparing experiment and model calculations

Science.gov (United States)

Mulder, F. M.; Dingemans, T. J.; Schimmel, H. G.; Ramirez-Cuesta, A. J.; Kearley, G. J.

2008-07-01

Hydrogen adsorption in porous, high surface area, and stable metal organic frameworks (MOF's) appears a novel route towards hydrogen storage materials [N.L. Rosi, J. Eckert, M. Eddaoudi, D.T. Vodak, J. Kim, M. O'Keeffe, O.M. Yaghi, Science 300 (2003) 1127; J.L.C. Rowsell, A.R. Millward, K. Sung Park, O.M. Yaghi, J. Am. Chem. Soc. 126 (2004) 5666; G. Ferey, M. Latroche, C. Serre, F. Millange, T. Loiseau, A. Percheron-Guegan, Chem. Commun. (2003) 2976; T. Loiseau, C. Serre, C. Huguenard, G. Fink, F. Taulelle, M. Henry, T. Bataille, G. Férey, Chem. Eur. J. 10 (2004) 1373]. A prerequisite for such materials is sufficient adsorption interaction strength for hydrogen adsorbed on the adsorption sites of the material because this facilitates successful operation under moderate temperature and pressure conditions. Here we report detailed information on the geometry of the hydrogen adsorption sites, based on the analysis of inelastic neutron spectroscopy (INS). The adsorption energies for the metal organic framework MOF5 equal about 800 K for part of the different sites, which is significantly higher than for nanoporous carbon materials (˜550 K) [H.G. Schimmel, G.J. Kearley, M.G. Nijkamp, C.T. Visser, K.P. de Jong, F.M. Mulder, Chem. Eur. J. 9 (2003) 4764], and is in agreement with what is found in first principles calculations [T. Sagara, J. Klassen, E. Ganz, J. Chem. Phys. 121 (2004) 12543; F.M. Mulder, T.J. Dingemans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113]. Assignments of the INS spectra is realized using comparison with independently published model calculations [F.M. Mulder, T.J. Dingemans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113] and structural data [T. Yildirim, M.R. Hartman, Phys. Rev. Lett. 95 (2005) 215504].

I:\\AA-TYPESET\\CHEM\\2005\\Van Es.vp

African Journals Online (AJOL)

NJD

aDepartment of Biochemistry and Microbiology, Cook College, Rutgers The State University of New Jersey, 08903-0231, USA. .... 4 formation is expected to transfer to the more basic nitrogen of ...... Jouannetaud, French Patent (2000). Chem.

The Sizing and Optimization Language, (SOL): Computer language for design problems

Science.gov (United States)

Lucas, Stephen H.; Scotti, Stephen J.

1988-01-01

The Sizing and Optimization Language, (SOL), a new high level, special purpose computer language was developed to expedite application of numerical optimization to design problems and to make the process less error prone. SOL utilizes the ADS optimization software and provides a clear, concise syntax for describing an optimization problem, the OPTIMIZE description, which closely parallels the mathematical description of the problem. SOL offers language statements which can be used to model a design mathematically, with subroutines or code logic, and with existing FORTRAN routines. In addition, SOL provides error checking and clear output of the optimization results. Because of these language features, SOL is best suited to model and optimize a design concept when the model consits of mathematical expressions written in SOL. For such cases, SOL's unique syntax and error checking can be fully utilized. SOL is presently available for DEC VAX/VMS systems. A SOL package is available which includes the SOL compiler, runtime library routines, and a SOL reference manual.

Modified silica sol coatings for surface enhancement of leather.

Science.gov (United States)

Mahltig, Boris; Vossebein, Lutz; Ehrmann, Andrea; Cheval, Nicolas; Fahmi, Amir

2012-06-01

The presented study reports on differently modified silica sols for coating applications on leather. Silica sols are prepared by acidic hydrolysis of tetraethoxysilane and modified by silane compounds with fluorinated and non-fluorinated alkylgroups. In contrast to many earlier investigations regarding sol-gel applications on leather, no acrylic resin is used together with the silica sols when applying on leather. The modified silica particles are supposed to aggregate after application, forming thus a modified silica coating on the leather substrate. Scanning electron microscopy investigation shows that the applied silica coatings do not fill up or close the pores of the leather substrate. However, even if the pores of the leather are not sealed by this sol-gel coating, an improvement of the water repellent and oil repellent properties of the leather substrates are observed. These improved properties of leather by application of modified silica sols can provide the opportunity to develop sol-gel products for leather materials present in daily life.

Application of the docking program SOL for CSAR benchmark.

Science.gov (United States)

Sulimov, Alexey V; Kutov, Danil C; Oferkin, Igor V; Katkova, Ekaterina V; Sulimov, Vladimir B

2013-08-26

This paper is devoted to results obtained by the docking program SOL and the post-processing program DISCORE at the CSAR benchmark. SOL and DISCORE programs are described. SOL is the original docking program developed on the basis of the genetic algorithm, MMFF94 force field, rigid protein, precalculated energy grid including desolvation in the frame of simplified GB model, vdW, and electrostatic interactions and taking into account the ligand internal strain energy. An important SOL feature is the single- or multi-processor performance for up to hundreds of CPUs. DISCORE improves the binding energy scoring by the local energy optimization of the ligand docked pose and a simple linear regression on the base of available experimental data. The docking program SOL has demonstrated a good ability for correct ligand positioning in the active sites of the tested proteins in most cases of CSAR exercises. SOL and DISCORE have not demonstrated very exciting results on the protein-ligand binding free energy estimation. Nevertheless, for some target proteins, SOL and DISCORE were among the first in prediction of inhibition activity. Ways to improve SOL and DISCORE are discussed.

Thermodynamics of Supercooled and Glassy Water

Science.gov (United States)

Debenedetti, Pablo G.

1998-03-01

The behavior of metastable water at low temperatures is unusual. The isothermal compressibility, the isobaric heat capacity, and the magnitude of the thermal expansion coefficient increase sharply upon supercooling, and structural relaxation becomes extremely sluggish at temperatures far above the glass transition(Angell, C.A., Annu. Rev. Phys. Chem., 34, 593, 1983)(Debenedetti, P.G., Metastable Liquids. Concepts and Principles, Princeton University Press, 1996). Water has two distinct glassy phases, low- and high-density amorphous ice (LDA, HDA). The transition between LDA and HDA is accompanied by sharp volume and enthalpy changes, and appears to be first-order(Mishima, O., L.D.Calvert, and E. Whalley, Nature, 314, 76, 1985)(Mishima, O., J. Chem. Phys., 100, 5910, 1994). The understanding of these observations in terms of an underlying global phase behavior remains incomplete(Speedy, R.J., J. Phys. Chem., 86, 982, 1982)(Poole, P.H., F. Sciortino, U. Essman, and H.E. Stanley, Nature, 360, 324, 1992)(Sastry, S., P.G. Debenedetti, F. Sciortino, and H.E. Stanley, Phys. Rev. E, 53, 6144, 1996)(Tanaka, H., Nature, 380, 328, 1996)(Xie, Y., K.F. Ludwig, G. Morales, D.E. Hare, and C.M. Sorensen, Phys. Rev. Lett., 71, 2050, 1993). Microscopic theories and computer simulations suggest several scenarios that can reproduce some experimental observations. Interesting and novel ideas have resulted from this body of theoretical work, such as the possibility of liquid-liquid immiscibility in a pure substance(Poole, P.H., F.Sciortino, T.Grande, H.E. Stanley, and C.A. Angell, Phys. Rev. Lett., 73, 1632, 1994)(Roberts, C.J., and P.G. Debenedetti, J. Chem. Phys., 105, 658, 1996)(Roberts, C.J., P.G. Debenedetti, and A.Z. Panagiotopoulos, Phys. Rev. Lett., 77, 4386, 1996)(Harrington, S., R. Zhang, P.H. Poole, F. Sciortino, and H.E. Stanley, Phys. Rev. Lett., 78, 2409, 1997). In this talk I will review the experimental facts, discuss their theoretical interpretation, and identify key

Sol-gel processing with inorganic metal salt precursors

Science.gov (United States)

Hu, Zhong-Cheng

2004-10-19

Methods for sol-gel processing that generally involve mixing together an inorganic metal salt, water, and a water miscible alcohol or other organic solvent, at room temperature with a macromolecular dispersant material, such as hydroxypropyl cellulose (HPC) added. The resulting homogenous solution is incubated at a desired temperature and time to result in a desired product. The methods enable production of high quality sols and gels at lower temperatures than standard methods. The methods enable production of nanosize sols from inorganic metal salts. The methods offer sol-gel processing from inorganic metal salts.

Efimov effect in 2-neutron halo nuclei

Indian Academy of Sciences (India)

. B33, 563 (1970). [3] V Efimov, Comm. Nucl. Part. Phys. 19, 271 (1990). [4] Th Cornelius and W Glöckle, J. Chem. Phys. 85, 3906 (1986). B D Esry, C D Lin and C H Greene, Phys. Rev. A54, 394 (1996). J P D'Incao, H Suno and B D Esry, Phys.

PubChem atom environments.

Science.gov (United States)

Hähnke, Volker D; Bolton, Evan E; Bryant, Stephen H

2015-01-01

Atom environments and fragments find wide-spread use in chemical information and cheminformatics. They are the basis of prediction models, an integral part in similarity searching, and employed in structure search techniques. Most of these methods were developed and evaluated on the relatively small sets of chemical structures available at the time. An analysis of fragment distributions representative of most known chemical structures was published in the 1970s using the Chemical Abstracts Service data system. More recently, advances in automated synthesis of chemicals allow millions of chemicals to be synthesized by a single organization. In addition, open chemical databases are readily available containing tens of millions of chemical structures from a multitude of data sources, including chemical vendors, patents, and the scientific literature, making it possible for scientists to readily access most known chemical structures. With this availability of information, one can now address interesting questions, such as: what chemical fragments are known today? How do these fragments compare to earlier studies? How unique are chemical fragments found in chemical structures? For our analysis, after hydrogen suppression, atoms were characterized by atomic number, formal charge, implicit hydrogen count, explicit degree (number of neighbors), valence (bond order sum), and aromaticity. Bonds were differentiated as single, double, triple or aromatic bonds. Atom environments were created in a circular manner focused on a central atom with radii from 0 (atom types) up to 3 (representative of ECFP_6 fragments). In total, combining atom types and atom environments that include up to three spheres of nearest neighbors, our investigation identified 28,462,319 unique fragments in the 46 million structures found in the PubChem Compound database as of January 2013. We could identify several factors inflating the number of environments involving transition metals, with many

Electrophoretic deposition of sol-gel-derived ceramic coatings

International Nuclear Information System (INIS)

Zhang, Y.; Crooks, R.M.

1992-01-01

In this paper the physical, optical, and chemical characteristics of electrophoretically and dip-coated sol-gel ceramic films are compared. The results indicate that electrophoresis may allow a higher level of control over the chemistry and structure of ceramic coatings than dip-coating techniques. For example, controlled-thickness sol-gel coatings can be prepared by adjusting the deposition time or voltage. Additionally, electrophoretic coatings can be prepared in a four-component alumino-borosilicate sol display interesting optical characteristics. For example, the ellipsometrically-measured refractive indices of electrophoretic coatings are higher than the refractive indices of dip-coated films cast from identical sols, and they are also higher than any of the individual sol components. This result suggests that there are physical and/or chemical differences between films prepared by dip-coating and electrophoresis

Block Gas Sol Unit in Haderslev

DEFF Research Database (Denmark)

Vejen, Niels Kristian

2000-01-01

Investigation of a SDHW system based on a Block Gas Sol Unit from Baxi A/S installed by a consumer i Haderslev, Denmark.......Investigation of a SDHW system based on a Block Gas Sol Unit from Baxi A/S installed by a consumer i Haderslev, Denmark....

SolNet

DEFF Research Database (Denmark)

Jordan, Ulrike; Vajen, Klaus; Bales, Chris

2014-01-01

-accompanying Master courses, placements of internships, and PhD scholarship projects. A new scholarship project, “SHINE”, was launched in autumn 2013 in the frame work of the Marie Curie program of the European Union (Initial Training Network, ITN). 13 PhD-scholarships on solar district heating, solar heat......SolNet, founded in 2006, is the first coordinated International PhD education program on Solar Thermal Engineering. The SolNet network is coordinated by the Institute of Thermal Engineering at Kassel University, Germany. The network offers PhD courses on solar heating and cooling, conference...... for industrial processes, as well as sorption stores and materials started in December 2013. Additionally, the project comprises a training program with five PhD courses and several workshops on solar thermal engineering that will be open also for other PhD students working in the field. The research projects...

Chem systems

International Nuclear Information System (INIS)

Anon.

1992-01-01

This paper reports that world styrene demand, paced by a near doubling of combined requirements in East Asia and Oceania, could reach 19.3 million metric tons by 2000, an average growth rate of 3.7%/year. So concludes Chem Systems Inc., Tarrytown, N.Y., in a study of world styrene markets through the end of the century. Pacific Rim styrene production and consumption throughout the 1990s are predicted to make up increasingly larger shares of world markets, while demand and production lag in the U.S. and western Europe. Demand and capacity in other parts of the world will grow in real terms, increasing combined market shares only slightly. Most of the increase will be driven by demand in East Asia and Oceania, where consumption by century's end is expected to increase 4.48 million metric tons from 2.25 million tons in 1991. Meantime, Japan's styrene demand in 2000 is projected at 2.64 million tons, a 500,000 ton increase from 1991 demand but a net market loss of 1.9%

New Record Five-Wheel Drive, Spirit's Sol 1856

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Spirit used its navigation camera to take the images that have been combined into this stereo, 180-degree view of the rover's surroundings during the 1,856th Martian day, or sol, of Spirit's surface mission (March 23, 2009). The center of the view is toward the west-southwest. The rover had driven 25.82 meters (84.7 feet) west-northwestward earlier on Sol 1856. This is the longest drive on Mars so far by a rover using only five wheels. Spirit lost the use of its right-front wheel in March 2006. Before Sol 1856, the farthest Spirit had covered in a single sol's five-wheel drive was 24.83 meters (81.5 feet), on Sol 1363 (Nov. 3, 2007). The Sol 1856 drive made progress on a route planned for taking Spirit around the western side of the low plateau called 'Home Plate.' A portion of the northwestern edge of Home Plate is prominent in the left quarter of this image, toward the south. This view is presented as a cylindrical projection with geometric seam correction.

Identification, expression, and immuno-reactivity of Sol i 2 & Sol i 4 venom proteins of queen red imported fire ants, Solenopsis invicta Buren (Hymenoptera: Formicidae).

Science.gov (United States)

Lockwood, Stephanie A; Haghipour-Peasley, Jilla; Hoffman, Donald R; Deslippe, Richard J

2012-10-01

We report on two low-molecular weight proteins that are stored in the venom of queen red imported fire ants (Solenopsis invicta). Translated amino acid sequences identified one protein to have 74.8% identity with the Sol i 2w worker allergen, and the other protein was found to have 96/97% identity with Sol i 4.01w/4.02w worker allergens. Both Sol i 2 and Sol i 4 queen and worker proteins were expressed using pEXP1-DEST vector in SHuffle™ T7 Express lysY Escherichia coli. Proteins were expressed at significant concentrations, as opposed to the μg/ml amounts by our previous expression methods, enabling further study of these proteins. Sol i 2q protein bound weakly to human IgE, sera pooled from allergic patients, whereas Sol i 2w, Sol i 4.01w, and Sol i 4q proteins bound strongly. Despite Sol i 2w and Sol i 2q proteins having 74.8% identity, the queen protein is less immuno-reactive than the worker allergen. This finding is consistent with allergic individuals being less sensitive to queen than worker venom. Copyright © 2012 Elsevier Ltd. All rights reserved.

Applications of sol gel ceramic coatings

International Nuclear Information System (INIS)

Barrow, D.

1996-01-01

The sol gel method is a chemical technique in which polycrystalline ceramic films are fabricated from a solution of organometallic precursors. The technique is attractive for many industrial applications because it is a simple (films are processed in air), flexible (can be used to coat complex geometries) and cost effective (does not require expensive equipment) process. In addition, dense, high quality coatings can be achieved at much lower temperatures than is generally required for sintering bulk ceramics. In this paper the conventional sol gel method and the new datec process are reviewed and potential applications of sol gel coatings in automotive, aerospace, petrochemical, nuclear and electronic industries are discussed. (orig.)

Energetic disorder and exciton states of individual molecular rings

International Nuclear Information System (INIS)

Herman, Pavel; Barvik, Ivan; Zapletal, David

2006-01-01

Exciton states in molecular rings (resembling, e.g. the B850 ring from LH2 complexes of purple bacterium Rhodopseudomonas acidophila) with strong intermolecular interaction are still a question of interest [V. Sundstrom, T. Pullerits, R. van Grondelle, J. Phys. Chem. B 103 (1999) 2327]. In our theoretical model we use the ring of two-level systems, simulating, e.g., the bacteriochlorophylls B850. The dynamical aspects in ensemble of rings are reflected in optical line shapes of electronic transitions. The observed linewidths reflect the combined influence of different types of static and dynamic disorder. To avoid the broadening of lines due to ensemble averaging one uses the single-molecule spectroscopy technique to obtain a fluorescence-excitation spectrum. For zero disorder the exciton manifold features two non-degenerate and eight pairwise degenerate states. In the presence of energetic disorder the degeneracy of the exciton states is lifted and oscillator strength is redistributed among the exciton states. A satisfactory understanding of the nature of static disorder in light-harvesting systems has not been reached [S. Jang, S.F. Dempster, R.J. Silbey, J. Phys. Chem. B 105 (2001) 6655]. In the local site basis, there can be present static disorder in both diagonal and off-diagonal Hamiltonian matrix elements. Silbey et al. [J. Phys. Chem. B 105 (2001) 6655] pointed out several questions: is former enough or the latter should be included as well? If both are considered, then there remains a question about whether they are independent or correlated. The distribution of the energetic separation E(k=+/-1) and relative orientation of the transition-dipole moments has been recently investigated [S. Jang, et al., J. Phys. Chem. B 105 (2001) 6655; C. Hofmann, T.J. Aartsma, J. Koehler, Chem. Phys. Lett. 395 (2004) 373]. In our present contribution we have extended such a type of investigation to four models of noncorrelated static disorder: (A) Gaussian disorder in the

Production of porous titanate microspheres by spray-drying of sols

International Nuclear Information System (INIS)

Sizgek, E.; Bartlett, J.R.; Woolfrey, J.L.

1992-01-01

Porous, multi-component titanate microspheres (20 to 50 μm in diameter) have been produced on a 10 kg scale by spray-drying a precursor sol containing titania, zirconia and alumina, and calcining the resulting powders at 723 K. The mixed TiO 2 /ZrO 2 sols were produced by hydrolysing tetraisopropyltitanate and peptising the hydrolysate slurry with zirconyl nitrate solution. TiO 2 /ZrO 2 sols with oxide concentrations in excess of 900 g dm -3 were produced. These sols were subsequently mixed with dispersible δ-Al 2 O 3 to produce well-dispersed TiO 2 /ZrO 2 /Al 2 O 3 (TZA) sols. The rheology and degree of aggregation of the multi-component sols were controlled by the addition of Al(NO 3 ) 3 solution. At relatively low electrolyte concentrations, the sols exhibited Newtonian behaviour, and the viscosity increased with increasing addition of electrolyte. However, at higher electrolyte concentrations, the colloidal dispersions exhibited shear-thinning behaviour. Hollow spheres were produced by spray-drying well-dispersed sols. In contrast, 'solid' spheres were produced by using dilute Al(NO 3 ) 3 to produce partially-aggregated TZA sols, prior to spray-drying. Calcined microspheres produced from partially-aggregated sols had total porosities of ∼ 50 %, with average pore diameters of ∼ 8 nm. These particles exhibited a high sorption capacity for simulated High Level Nuclear Waste

Digging Movie from Phoenix's Sol 18

Science.gov (United States)

2008-01-01

The Surface Stereo Imager on NASA's Phoenix Mars Lander recorded the images combined into this movie of the lander's Robotic Arm enlarging and combining the two trenches informally named 'Dodo' (left) and 'Goldilocks.' The 21 images in this sequence were taken over a period of about 2 hours during Phoenix's Sol 18 (June 13, 2008), or the 18th Martian day since landing. The main purpose of the Sol 18 dig was to dig deeper for learning the depth of a hard underlying layer. A bright layer, possibly ice, was increasingly exposed as the digging progressed. Further digging and scraping in the combined Dodo-Goldilocks trench was planned for subsequent sols. The combined trench is about 20 centimeters (about 8 inches) wide. The depth at the end of the Sol 18 digging is 5 to 6 centimeters (about 2 inches). The Goldilocks trench was the source of soil samples 'Baby Bear' and 'Mama Bear,' which were collected on earlier sols and delivered to instruments on the lander deck. The Dodo trench was originally dug for practice in collecting and depositing soil samples. The Phoenix Mission is led by the University of Arizona, Tucson, on behalf of NASA. Project management of the mission is by NASA's Jet Propulsion Laboratory, Pasadena, Calif. Spacecraft development is by Lockheed Martin Space Systems, Denver.

NutriChem 2.0: exploring the effect of plant-based foods on human health and drug efficacy

DEFF Research Database (Denmark)

Ni, Yueqiong; Jensen, Kasper; Kouskoumvekaki, Eirini

2017-01-01

NutriChem is a database generated by text mining of 21 million MEDLINE abstracts that links plant-based foods with their small molecule components and human health effect. In this new, second release of NutriChem (NutriChem 2.0) we have integrated information on overlapping protein targets between...

Sol-gel synthesis of hydroxyapatite

International Nuclear Information System (INIS)

Zupanski, M.D.; Lucena, M.P.P.; Bergmann, C.P.

2010-01-01

Hydroxyapatite (HAp) has been established as the calcium phosphate based compound with most applications in the biological field. Among the numerous techniques for synthesis of HAp, the sol-gel processing route affords great control over purity and formed phases using low processing temperatures. In addition, the sol-gel approach offers an option for homogeneous HAp coating on metal substrates, as well as the ability to generate nanocrystalline powders. In this work, the sol-gel synthesis of HAp was investigated employing triethyl phosphate and calcium nitrate tetrahydrate as phosphorous and calcium precursors, respectively. The aging effect on phase composition and powder morphology of the final product was studied in terms of temperature and aging time. The powders were studied by using X-ray diffraction, Fourier transform infrared spectroscopy, particle size distribution by laser diffraction and scanning electron microscopy. (author)

Upgrades for TwinSol facility

Energy Technology Data Exchange (ETDEWEB)

O’Malley, P.D.; Bardayan, D.W.; Kolata, J.J.; Hall, M.R.; Hall, O.; Allen, J. [Physics Department, University of Notre Dame, Notre Dame, IN 46556 (United States); Becchetti, F.D. [Physics Department, U. Michigan, Ann Arbor MI 48109 (United States)

2016-06-01

TwinSol, a pair of coupled, superconducting solenoids, was one of the first devices capable of producing beams of radioactive nuclei at energies near the Coulomb barrier. A primary beam from University of Notre Dame (UND) tandem accelerator is used to bombard a primary target producing a secondary beam in flight. TwinSol is used to gather, separate, and focus the recoils. Since it was commissioned at the UND in 1997, at least 58 publications have reported data from its use and there have been hundreds of collaborators from many different countries that use this device. Currently, plans are in place at the UND to provide several upgrades to TwinSol, including a multi-cell gas production target and the possible addition of a third solenoid. Upgrades currently in progress will be discussed along with future plans.

Tropospheric ozone using an emission tagging technique in the CAM-Chem and WRF-Chem models

Science.gov (United States)

Lupascu, A.; Coates, J.; Zhu, S.; Butler, T. M.

2017-12-01

Tropospheric ozone is a short-lived climate forcing pollutant. High concentration of ozone can affect human health (cardiorespiratory and increased mortality due to long-term exposure), and also it damages crops. Attributing ozone concentrations to the contributions from different sources would indicate the effects of locally emitted or transported precursors on ozone levels in specific regions. This information could be used as an important component of the design of emissions reduction strategies by indicating which emission sources could be targeted for effective reductions, thus reducing the burden of ozone pollution. Using a "tagging" approach within the CAM-Chem (global) and WRF-Chem (regional) models, we can quantify the contribution of individual emission of NOx and VOC precursors on air quality. Hence, when precursor emissions of NOx are tagged, we have seen that the largest contributors on ozone levels are the anthropogenic sources, while in the case of precursor emissions of VOCs, the biogenic sources and methane account for more than 50% of ozone levels. Further, we have extended the NOx tagging method in order to investigate continental source region contributions to concentrations of ozone over various receptor regions over the globe, with a zoom over Europe. In general, summertime maximum ozone in most receptor regions is largely attributable to local emissions of anthropogenic NOx and biogenic VOC. During the rest of the year, especially during springtime, ozone in most receptor regions shows stronger influences from anthropogenic emissions of NOx and VOC in remote source regions.

3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine.

Science.gov (United States)

McGuire, Ross; Verhoeven, Stefan; Vass, Márton; Vriend, Gerrit; de Esch, Iwan J P; Lusher, Scott J; Leurs, Rob; Ridder, Lars; Kooistra, Albert J; Ritschel, Tina; de Graaf, Chris

2017-02-27

3D-e-Chem-VM is an open source, freely available Virtual Machine ( http://3d-e-chem.github.io/3D-e-Chem-VM/ ) that integrates cheminformatics and bioinformatics tools for the analysis of protein-ligand interaction data. 3D-e-Chem-VM consists of software libraries, and database and workflow tools that can analyze and combine small molecule and protein structural information in a graphical programming environment. New chemical and biological data analytics tools and workflows have been developed for the efficient exploitation of structural and pharmacological protein-ligand interaction data from proteomewide databases (e.g., ChEMBLdb and PDB), as well as customized information systems focused on, e.g., G protein-coupled receptors (GPCRdb) and protein kinases (KLIFS). The integrated structural cheminformatics research infrastructure compiled in the 3D-e-Chem-VM enables the design of new approaches in virtual ligand screening (Chemdb4VS), ligand-based metabolism prediction (SyGMa), and structure-based protein binding site comparison and bioisosteric replacement for ligand design (KRIPOdb).

New "Tau-Leap" Strategy for Accelerated Stochastic Simulation.

Science.gov (United States)

Ramkrishna, Doraiswami; Shu, Che-Chi; Tran, Vu

2014-12-10

The "Tau-Leap" strategy for stochastic simulations of chemical reaction systems due to Gillespie and co-workers has had considerable impact on various applications. This strategy is reexamined with Chebyshev's inequality for random variables as it provides a rigorous probabilistic basis for a measured τ-leap thus adding significantly to simulation efficiency. It is also shown that existing strategies for simulation times have no probabilistic assurance that they satisfy the τ-leap criterion while the use of Chebyshev's inequality leads to a specified degree of certainty with which the τ-leap criterion is satisfied. This reduces the loss of sample paths which do not comply with the τ-leap criterion. The performance of the present algorithm is assessed, with respect to one discussed by Cao et al. ( J. Chem. Phys. 2006 , 124 , 044109), a second pertaining to binomial leap (Tian and Burrage J. Chem. Phys. 2004 , 121 , 10356; Chatterjee et al. J. Chem. Phys. 2005 , 122 , 024112; Peng et al. J. Chem. Phys. 2007 , 126 , 224109), and a third regarding the midpoint Poisson leap (Peng et al., 2007; Gillespie J. Chem. Phys. 2001 , 115 , 1716). The performance assessment is made by estimating the error in the histogram measured against that obtained with the so-called stochastic simulation algorithm. It is shown that the current algorithm displays notably less histogram error than its predecessor for a fixed computation time and, conversely, less computation time for a fixed accuracy. This computational advantage is an asset in repetitive calculations essential for modeling stochastic systems. The importance of stochastic simulations is derived from diverse areas of application in physical and biological sciences, process systems, and economics, etc. Computational improvements such as those reported herein are therefore of considerable significance.

Fast Processing of Sol-Gel TCO

NARCIS (Netherlands)

Deelen, J. van; Rem, M.; Arfsten, N.; Buskens, P.P.

2016-01-01

TCOs are usually deposited using sputtering or chemical vapor deposition, which have a yield of typically 50-75%. The sol gel method does not need low pressure and can be done with a high precursor yield in the range of 90 – 100%. Sol gel enables also the TCO function as a planarization or

Opportunity's Surroundings on Sol 1687 (Vertical)

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this 360-degree view of the rover's surroundings on the 1,687th Martian day, or sol, of its surface mission (Oct. 22, 2008). Opportunity had driven 133 meters (436 feet) that sol, crossing sand ripples up to about 10 centimeters (4 inches) tall. The tracks visible in the foreground are in the east-northeast direction. Opportunity's position on Sol 1687 was about 300 meters southwest of Victoria Crater. The rover was beginning a long trek toward a much larger crater, Endeavour, about 12 kilometers (7 miles) to the southeast. This view is presented as a vertical projection with geometric seam correction.

Opportunity's Surroundings on Sol 1687 (Polar)

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this 360-degree view of the rover's surroundings on the 1,687th Martian day, or sol, of its surface mission (Oct. 22, 2008). Opportunity had driven 133 meters (436 feet) that sol, crossing sand ripples up to about 10 centimeters (4 inches) tall. The tracks visible in the foreground are in the east-northeast direction. Opportunity's position on Sol 1687 was about 300 meters southwest of Victoria Crater. The rover was beginning a long trek toward a much larger crater, Endeavour, about 12 kilometers (7 miles) to the southeast. This view is presented as a polar projection with geometric seam correction.

Bioactive materials for biomedical applications using sol-gel technology

International Nuclear Information System (INIS)

Gupta, Radha; Kumar, Ashok

2008-01-01

This review paper focuses on the sol-gel technology that has been applied in many of the potential research areas and highlights the importance of sol-gel technology for preparing bioactive materials for biomedical applications. The versatility of sol-gel chemistry enables us to manipulate the characteristics of material required for particular applications. Sol-gel derived materials have proved to be good biomaterials for coating films and for the construction of super-paramagnetic nanoparticles, bioactive glasses and fiberoptic applicators for various biomedical applications. The introduction of the sol-gel route in a conventional method of preparing implants improves the mechanical strength, biocompatibility and bioactivity of scaffolds and prevents corrosion of metallic implants. The use of organically modified silanes (ORMOSILS) yields flexible and bioactive materials for soft and hard tissue replacement. A novel approach of nitric-oxide-releasing sol-gels as antibacterial coatings for reducing the infection around orthopedic implants has also been discussed

Sol-gel preparation of uranium oxide spheres

International Nuclear Information System (INIS)

Dolezal, J.; Urbanek, V.

1978-01-01

Information is presented on problems of preparing nuclear fuel by the sol-gel method. Basic data on different process types are given. A more detailed description of the method of preparation of spherical particles of uranium oxide gel developed and used at the Nuclear Research Institute at Rez is given. Advantages and disadvantages of sol-gel materials are discussed in comparison with fuel materials prepared by classical precipitation methods. The feasibility of the sol-gel methods for preparing other materials is shortly mentioned and their application outlined. (author)

The Rovibronic Spectra of the Cyclopentadienyl Radical

Science.gov (United States)

Sharma, Ketan; Miller, Terry A.; Stanton, John F.; Nesbitt, David

2017-06-01

Cyclopentadienyl (Cp) radical has been subject to numerous studies for the greater part of half a century. Experimental work has involved photo-electron spectroscopy, laser induced fluorescence excitation and emission, infrared absorption spectroscopy, and recently rotationally resolved spectra in the CH stretch region taken at JILA. Even more theoretical works appear in the literature, but substantial advances in computation have occurred since their completion. Cp's highly symmetric (D_{5h}) structure and doubly degenerate electronic ground (˜{X}^2E_1^{''}), which is subject to linear Jahn-Teller distortion, have been a great motivation for work on it. We have commenced new computational work to obtain a broad understanding of the electronic, vibrational, and rotational, i.e. rovibronic, structure of the Cp radical as revealed by its spectra, with particular emphasis on the new infrared spectra. The goal is to guide experiments and their analyses and reconcile results from spectroscopy and quantum chemistry calculations. T. Ichino, et al. J. Chem. Phys. 129, 084310 (2008) L. Yu, S. C. Foster, J. M. Williamson, M. C. Heaven and T. A. Miller J. Phys. Chem. 92, 4263 (1988) B. E. Applegate, A. J. Bezant and T. A. Miller J. Chem. Phys 114, 4869 (2001) D. Leicht, M. Kaufmann, G. Schwaab, and M. Havenith J. Chem. Phys. 145, 7 (2016), 074304.

Calcium Sulfate Characterized by ChemCam/Curiosity at Gale Crater, Mars

Science.gov (United States)

Nachon, M.; Clegg, S. N.; Mangold, N.; Schroeder, S.; Kah, L. C.; Dromart, G.; Ollila, A.; Johnson, J. R.; Oehler, D. Z.; Bridges, J. C.;

Improved Near Real Time WRF-Chem Volcanic Emission Prediction and Impacts of Ash Aerosol on Weather.

Science.gov (United States)

Stuefer, M.; Webley, P. W.; Hirtl, M.

2017-12-01

We use the numerical Weather Research Forecasting (WRF) model with online Chemistry (WRF-Chem) to investigate the regional effects of volcanic aerosol on weather. A lot of observational data have become available since the Icelandic eruption of Eyjafjallajökull in spring 2010. The observed plume characteristics and meteorological data have been exploited for volcanic WRF-Chem case studies. We concluded that the Eyjafjallajökull ash plume resulted in significant direct aerosol effects altering the state of the atmosphere over large parts of Europe. The WRF-Chem model runs show near surface temperature differences up to 3ºC, altered vertical stability, changed pressure- and wind fields within the atmosphere loaded with ash aerosol. The modeled results have been evaluated with lidar network data, and ground and balloon based observations all over Europe. Besides case studies, we use WRF-Chem to build an improved volcanic ash decision support system that NOAA can use within the Volcanic Ash Advisory Center (VAAC) system. Realistic eruption source parameter (ESP) estimates are a main challenge in predicting volcanic emission dispersion in near real time. We implemented historic ESP into the WRF-Chem preprocessing routine, which can be used as a first estimate to assess a volcanic plume once eruption activity is reported. In a second step, a range of varying plume heights has been associated with the different ash variables within WRF-Chem, resulting in an assembly of different plume scenarios within one WRF-Chem model run. Once there is plume information available from ground or satellite observations, the forecaster has the option to select the corresponding ash variable that best matches the observations. In addition we added an automatic domain generation tool to create near real time WRF-Chem model runs anywhere on the globe by reducing computing expenses at the same time.

Current and future possibilities of sol-gel process

International Nuclear Information System (INIS)

Sakka, Sumio

2004-01-01

The sol-gel method is characterized by the low temperature processing. Since this method starts from solutions, the product is essentially nanomaterials. So far, various kinds of microstructures, including dense, porous, hybrid, amorphous and crystalline microstructures have been realized. Accordingly, sol-gel materials cover a wide range of functions, such as optical, electronic, mechanical, chemical and bio-functions. Future perspectives of the sol-gel method are described in the article. (author)

Sol-gel process for thermal reactor fuel fabrication

International Nuclear Information System (INIS)

Mukerjee, S.K.

2008-01-01

Full text: Sol-gel processes have revolutionized conventional ceramic technology by providing extremely fine and uniform powders for the fabrication of ceramics. The use of this technology for nuclear fuel fabrication has also been explored in many countries. Unlike the conventional sol-gel process, sol-gel process for nuclear fuels tries to eliminate the preparation of powders in view of the toxic nature of the powders particularly those of plutonium and 233 U. The elimination of powder handling thus makes this process more readily amenable for use in glove boxes or for remote handling. In this process, the first step is the preparation of microspheres of the fuel material from a solution which is then followed by vibro-compaction of these microspheres of different sizes to obtain the required smear density of fuel inside a pin. The maximum achievable packing density of 92 % makes it suitable for fast reactors only. With a view to extend the applicability of sol-gel process for thermal reactor fuel fabrication the concept of converting the gel microspheres derived from sol-gel process, to the pellets, has been under investigation for several years. The unique feature of this process is that it combines the advantages of sol-gel process for the preparation of fuel oxide gel microspheres of reproducible quality with proven irradiation behavior of the pellet fuel. One of the important pre-requisite for the success of this process is the preparation of soft oxide gel microspheres suitable for conversion to dense pellets free from berry structure. Studies on the internal gelation process, one of the many variants of sol-gel process, for obtaining soft oxide gel microspheres suitable for gel pelletisation is now under investigation at BARC. Some of the recent findings related to Sol-Gel Microsphere Pelletisation (SGMP) in urania-plutonia and thoria-urania systems will be presented

Analysis on the factors affecting the preparation of TIO2-ADUN composite sol by sol-gel method

International Nuclear Information System (INIS)

Wang Hui; Yin Rongcai; Liu Jinhong

2010-01-01

With C 2 H 2 O 5 and water as solvent and TBT as precursor and HNO 3 as the activator and valorize, the process for preparing TiO 2 -ADUN composite Sol method was studied. The influence of different reaction conditions on Sol-Gel time was analyzed in this study. The optimal reaction condition are: reaction temperature 20-25 degree C; pH value of reaction mixture 2-5; HNO 3 value of reaction mixture 0.3-0.5 ml; molar rations of alcohol to TBT 10, of water to TBT 2-3, respectively. A concentrated ADUN solution with Ti Sol , urea, water as additive is dispersed into uniform which are prepared by external mlii. (authors)

ChemCalc: a building block for tomorrow's chemical infrastructure.

Science.gov (United States)

Patiny, Luc; Borel, Alain

2013-05-24

Web services, as an aspect of cloud computing, are becoming an important part of the general IT infrastructure, and scientific computing is no exception to this trend. We propose a simple approach to develop chemical Web services, through which servers could expose the essential data manipulation functionality that students and researchers need for chemical calculations. These services return their results as JSON (JavaScript Object Notation) objects, which facilitates their use for Web applications. The ChemCalc project http://www.chemcalc.org demonstrates this approach: we present three Web services related with mass spectrometry, namely isotopic distribution simulation, peptide fragmentation simulation, and molecular formula determination. We also developed a complete Web application based on these three Web services, taking advantage of modern HTML5 and JavaScript libraries (ChemDoodle and jQuery).

SOL: INNOVACIÓN ON-LINE

Directory of Open Access Journals (Sweden)

Rubén Faúndez

2007-11-01

Full Text Available Las aplicaciones de simulación tienden a ser cada vez más cercanas a usuarios e industrias. Sin embargo, muchas de ellas no poseen ni la capacidad ni el conocimiento como para desarrollar internamente sus modelos de simulación. Por este motivo, y como una forma de apoyar la toma de decisiones basándose en modelos de simulación, se presenta la plataforma SOL (Simulación On Line. La metodología completa de trabajo, así como la interacción entre SOL, Empresa y Asesor, son presentadas. Su base de datos, los niveles de usuarios, sus funcionalidades, y la creación automatizada de información grafica y visual, también son explicadas. En el caso de aplicación, el uso de SOL para apoyar la toma de decisiones en una operación de movimiento de material, permite a los tomadores de decisión acceder a análisis robustos basados en información extraída de los modelos de simulación. SOL, al almacenar información, funcionar vía web, generar análisis automatizados y crear visualizaciones, permite cumplir con las expectativas de los usuarios respecto a una solución integral en simulación.

Modeling SOL evolution during disruptions

International Nuclear Information System (INIS)

Rognlien, T.D.; Cohen, R.H.; Crotinger, J.A.

1996-01-01

We present the status of our models and transport simulations of the 2-D evolution of the scrape-off layer (SOL) during tokamak disruptions. This evolution is important for several reasons: It determines how the power from the core plasma is distributed on material surfaces, how impurities from those surfaces or from gas injection migrate back to the core region, and what are the properties of the SOL for carrying halo currents. We simulate this plasma in a time-dependent fashion using the SOL transport code UEDGE. This code models the SOL plasma using fluid equations of plasma density, parallel momentum (along the magnetic field), electron energy, ion energy, and neutral gas density. A multispecies model is used to follow the density of different charge-states of impurities. The parallel transport is classical but with kinetic modifications; these are presently treated by flux limits, but we have initiated more sophisticated models giving the correct long-mean-free path limit. The cross-field transport is anomalous, and one of the results of this work is to determine reasonable values to characterize disruptions. Our primary focus is on the initial thermal quench phase when most of the core energy is lost, but the total current is maintained. The impact of edge currents on the MHD equilibrium will be discussed

Sol-gel-based biosensing applied to medicinal science.

Science.gov (United States)

Moreira, Felismina T C; Moreira-Tavares, Ana P; Sales, M Goreti F

2015-01-01

Biosensors have opened new horizons in biomedical analysis, by ensuring increased assay speed and flexibility, and allowing point-of-care applications, multi-target analyses, automation and reduced costs of testing. This has been a result of many studies merging nanotechnology with biochemistry over the years, thereby enabling the creation of more suitable environments to biological receptors and their substitution by synthetic analogue materials. Sol-gel chemistry, among other materials, is deeply involved in this process. Sol-gel processing allows the immobilization of organic molecules, biomacromolecules and cells maintaining their properties and activities, permitting their integration into different transduction devices, of electrochemical or optical nature, for single or multiple analyses. Sol-gel also allows to the production of synthetic materials mimicking the activity of natural receptors, while bringing advantages, mostly in terms of cost and stability. Moreover, the biocompatibility of sol-gel materials structures of biological nature allowed the use of these materials in emerging in vivo applications. In this chapter, biosensors for biomedical applications based on sol-gel derived composites are presented, compared and described, along with current emerging applications in vivo, concerning drug delivery or biomaterials. Sol-gel materials are shown as a promising tool for current, emerging and future medical applications.

Unraveling the Nature of Chemical Reactivity of Complex Systems

Science.gov (United States)

2009-01-13

28 J. Zhou, J. J. Lin, W. Shiu, and K. Liu, J. Chem. Phys. 119, 4997 2003. 29 S. C. Althorpe, F. Fernandez - Alonso , B. D. Bean, J. D. Ayers, A. E...Truhlar DG, Espinosa- Garcia J (2000) Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl CH43...HCl CH3. J Chem Phys 112:9375–9389. 22. Rangel C, Navarrete M, Corchado JC, Espinosa- Garcia J (2006) Potential energy surface, kinetics, and

Silica Sol-Gel Entrapment of the Enzyme Chloro peroxidase

International Nuclear Information System (INIS)

Le, T.; Chan, S.; Ebaid, B.; Sommerhalter, M.

2015-01-01

The enzyme chloro peroxidase (CPO) was immobilized in silica sol-gel beads prepared from tetramethoxysilane. The average pore diameter of the silica host structure (∼3 nm) was smaller than the globular CPO diameter (∼6 nm) and the enzyme remained entrapped after sol-gel maturation. The catalytic performance of the entrapped enzyme was assessed via the pyrogallol peroxidation reaction. Sol-gel beads loaded with 4 μg CPO per mL sol solution reached 9-12% relative activity compared to free CPO in solution. Enzyme kinetic analysis revealed a decrease in K_cat but no changes in K_M or K_I . Product release or enzyme damage might thus limit catalytic performance. Yet circular dichroism and visible absorption spectra of transparent CPO sol-gel sheets did not indicate enzyme damage. Activity decline due to methanol exposure was shown to be reversible in solution. To improve catalytic performance the sol-gel protocol was modified. The incorporation of 5, 20, or 40% methyltrimethoxysilane resulted in more brittle sol-gel beads but the catalytic performance increased to 14% relative to free CPO in solution. The use of more acidic casting buffers (ph 4.5 or 5.5 instead of 6.5) resulted in a more porous silica host reaching up to 18% relative activity

Comment on 'Nonlinear gyrokinetic theory with polarization drift' [Phys. Plasmas 17, 082304 (2010)

International Nuclear Information System (INIS)

Leerink, S.; Parra, F. I.; Heikkinen, J. A.

2010-01-01

In this comment, we show that by using the discrete particle distribution function the changes of the phase-space volume of gyrocenter coordinates due to the fluctuating ExB velocity do not explicitly appear in the Poisson equation and the [Sosenko et al., Phys. Scr. 64, 264 (2001)] result is recovered. It is demonstrated that there is no contradiction between the work presented by Sosenko et al. and the work presented by [Wang et al., Phys. Plasmas 17, 082304 (2010)].

Synthesis of phthalocyanine doped sol-gel materials

Science.gov (United States)

Dunn, Bruce

1993-01-01

The synthesis of sol-gel silica materials doped with three different types of metallophthalocyanines has been studied. Homogeneous materials of good optical quality were prepared and the first optical limiting measurements of dyes in sol-gel hosts were carried out. The properties of these solid state limiters are similar to limiters based on phthalocyanine (Pc) in solution. Sol-gel silica materials containing copper, tin and germanium phthalocyanines were investigated. The initial step in all cases was to prepare silica sols by the sonogel method using tetramethoxy silane (TMOS), HCl and distilled water. Thereafter, the synthesis depended upon the specific Pc and its solubility characteristics. Copper phthalocyanine tetrasulfonic acid tetra sodium salt (CuPc4S) is soluble in water and various doping levels (1 x 10 (exp -4) M to 1 x 10 (exp -5) M) were added to the sol. The group IV Pc's, SnPc(OSi(n-hexyl)3)2 and GePc(OSi(n-hexyl)3)2, are insoluble in water and the process was changed accordingly. In these cases, the compounds were dissolved in THF and then added to the sol. The Pc concentration in the sol was 2 x 10(exp -5)M. The samples were then aged and dried in the standard method of making xerogel monoliths. Comparative nanosecond optical limiting experiments were performed on silica xerogels that were doped with the different metallophthalocyanines. The ratio of the net excited state absorption cross section (sigma(sub e)) to the ground state cross section (sigma(sub g)) is an important figure of merit that is used to characterize these materials. By this standard the SnPc sample exhibits the best limiting for the Pc doped sol-gel materials. Its cross section ratio of 19 compares favorably with the value of 22 that was measured in toluene. The GePc materials appear to not be as useful as those containing SnPc. The GePc doped solids exhibit a higher onset energy (2.5 mj and lower cross section ratio, 7. The CuPc4S sol-gel material has a still lower cross

Sol-gel coatings on carbon/carbon composites

International Nuclear Information System (INIS)

Sim, S.M.; Krabill, R.M.; Dalzell, W.J. Jr.; Chu, P.Y.; Clark, D.E.

1986-01-01

The need for structural materials that can withstand severe environments up to 4000 0 F has promulgated the investigation of sol-gel derived ceramic and composite coatings on carbon/carbon composite materials. Alumina and zirconia sols have been deposited via thermophoresis on carbon/carbon substrates

Sol-gel applications for ceramic membrane preparation

Science.gov (United States)

Erdem, I.

2017-02-01

Ceramic membranes possessing superior properties compared to polymeric membranes are more durable under severe working conditions and therefore their service life is longer. The ceramic membranes are composed of some layers. The support is the layer composed of coarser ceramic structure and responsible for mechanical durability under filtration pressure and it is prepared by consolidation of ceramic powders. The top layer is composed of a finer ceramic micro-structure mainly responsible for the separation of components present in the fluid to be filtered and sol-gel method is a versatile tool to prepare such a tailor-made ceramic filtration structure with finer pores. Depending on the type of filtration (e.g. micro-filtration, ultra-filtration, nano-filtration) aiming separation of components with different sizes, sols with different particulate sizes should be prepared and consolidated with varying precursors and preparation conditions. The coating of sol on the support layer and heat treatment application to have a stable ceramic micro-structure are also important steps determining the final properties of the top layer. Sol-gel method with various controllable parameters (e.g. precursor type, sol formation kinetics, heat treatment conditions) is a practical tool for the preparation of top layers of ceramic composite membranes with desired physicochemical properties.

Theoretical study of the low lying states of AmO{sub 2}{sup n+}, n = 1, 2, 3

Energy Technology Data Exchange (ETDEWEB)

Notter, F.P.; Dubillard, S.; Bolvin, H. [Institut de Chimie de Strasbourg, (France)

2007-07-01

the valence space and when possible, Fock-space coupled-cluster method. For each molecule, equilibrium distance is evaluated and the spectrum of low lying excited states is calculated. Furthermore, the results are discussed in terms of ligand field theory. References [1] R. G. Denning, T.R. Snellgrove, and D.R. Woodwark. Molec. Phys., 37, 1109, (1979); [2] Z. Zhang and R.M. Pitzer. J. Phys. Chem. A, 103, 6880, (1999); [3] S. Matsika and R.M. Pitzer. J. Phys. Chem. A, 105, 637, (2001); [4] C. Clavaguera-Sarrio, V. Vallet, D. Maynau, and C.J. Marsden. J. Chem. Phys., 123, 204309, (2005); [5] L. Gagliardi, B.O. Roos, P.A. Malmqvist, and J. M. Dyke. J. Phys. Chem. A, 105, 10602, (2001); [6] S. Matsika and R. M. Pitzer. J. Phys. Chem. A, 104, 4064, (2000); [7] L. Maron, T. Leininger, B. Schimmelpfennig, V. Vallet, J.L. Heully, C. Teichtel, O. Gropen, and U. Wahlgren. Chem. Phys., 244, 195, (1999); [8] C. Clavaguera-Sarrio, V. Vallet, D. Maynau, and C.J. Marsden. J. Chem. Phys., 121, 5312, (2004); [9] I. Invante, A. Severo Perera Gomes, and L. Visscher. J. Chem. Phys., 125, 074301, (2006)

Magnetic exchange couplings from noncollinear perturbation theory: dinuclear CuII complexes.

Science.gov (United States)

Phillips, Jordan J; Peralta, Juan E

2014-08-07

To benchmark the performance of a new method based on noncollinear coupled-perturbed density functional theory [J. Chem. Phys. 138, 174115 (2013)], we calculate the magnetic exchange couplings in a series of triply bridged ferromagnetic dinuclear Cu(II) complexes that have been recently synthesized [Phys. Chem. Chem. Phys. 15, 1966 (2013)]. We find that for any basis-set the couplings from our noncollinear coupled-perturbed methodology are practically identical to those of spin-projected energy-differences when a hybrid density functional approximation is employed. This demonstrates that our methodology properly recovers a Heisenberg description for these systems, and is robust in its predictive power of magnetic couplings. Furthermore, this indicates that the failure of density functional theory to capture the subtle variation of the exchange couplings in these complexes is not simply an artifact of broken-symmetry methods, but rather a fundamental weakness of current approximate density functionals for the description of magnetic couplings.

The role of the excited electronic states in the C++H2O reaction

International Nuclear Information System (INIS)

Flores, Jesus R.; Gonzalez, Adan B.

2008-01-01

The electronic excited states of the [COH 2 ] + system have been studied in order to establish their role in the dynamics of the C + +H 2 O→[COH] + +H reaction, which is a prototypical ion-molecule reaction. The most relevant minima and saddle points of the lowest excited state have been determined and energy profiles for the lowest excited doublet and quartet electronic states have been computed along the fragmentation and isomerization coordinates. Also, nonadiabatic coupling strengths between the ground and the first excited state have been computed where they can be large. Our analysis suggests that the first excited state could play an important role in the generation of the formyl isomer, which has been detected in crossed beam experiments [D. M. Sonnenfroh et al., J. Chem. Phys. 83, 3985 (1985)], but could not be explained in quasiclassical trajectory computations [Y. Ishikawa et al., Chem. Phys. Lett. 370, 490 (2003); J. R. Flores, J. Chem. Phys. 125, 164309 (2006)

ChemCam on MSL 2009: first laser induced breakdown spectrometer for space science

Energy Technology Data Exchange (ETDEWEB)

Wiens, Roger C [Los Alamos National Laboratory

2008-01-01

ChemCam is one of the 10 instrument suites on the Mars Science Laboratory, a martian rover being built by Jet Propulsion Laboratory, for the next NASA mission to Mars (MSL 2009). ChemCam is an instrument package consisting of two remote sensing instruments: a Laser-Induced Breakdown Spectrometer (LIBS) and a Remote Micro-Imager (RMI). LIBS provides elemental compositions of rocks and soils, while the RMI places the LIBS analyses in their geomorphologic context. Both instruments rely on an autofocus capability to precisely focus on the chosen target, located at distances from the rover comprised between 1 and 9 m for LIBS, and 2 m and infinity for RMI. ChemCam will help determine which samples, within the vicinity of the MSL rover, are of sufficient interest to use the contact and in-situ instruments for further characterization. It will provide valuable analyses of samples that are inaccessible to contact and in-situ instruments, and of a much larger number of samples than can be done with this kind of instrument. ChemCam also has a capability to provide passive spectroscopy data of rocks and soils on Mars. ChemCam hardware consists of a Mast Unit (MU), provided by France, and a Body Unit (BU) built and tested in the USA. The Flight Model of the MU is assembled, tested and now available in the USA, while the BU is currently being assembled and tested. Both will be connected by the end of year '08 for end-to-end functional and performance tests, before delivery to JPL and assembly on the MSL rover. Launch is scheduled for October 09. After describing the concept of ChemCam, this presentation focuses on its French part, Mast Unit. The results presented show that Mast Unit is able to generate a plasma and collect its light, over the full applicable ranges of distances and temperatures on Mars.

Sol-gel optical coatings for lasers: Part 1

International Nuclear Information System (INIS)

Floch, H.G.; Belleville, P.F.; Priotton, J.J.

1995-01-01

Many manufacturers and users claim that optical coatings are best prepared by physical vapor deposition technology. Others believe that sol-gel technology is an effective and competitive alternative. This article, the first of three, emphasizes sol-gel thin-film history and relates it to high-power laser technology, chemistry of the sol-gel process, production of optical coatings and deposition techniques. The second and third articles describe the preparation and performance of antireflective and highly reflective sol-gel optical coatings, respectively, that have been developed for the 1.8-MJ/500-TW (351-nm) pulsed neodymium-glass laser. This powerful laser is to be used in France's Inertial Confinement Fusion (ICF) program. It will demonstrate, at the laboratory scale, ignition of deuterium-tritium fusion fuel

Self-Healing Corrosion Protective Sol-Gel Coatings

NARCIS (Netherlands)

Abdolah Zadeh, M.

2016-01-01

Inspired by the state of the art and the recent advances in the field of self-healing corrosion protective coatings, the thesis entitled “Self-healing corrosion protective sol-gel coatings” addresses novel routes to self-healing corrosion protective sol-gel coatings via extrinsic and intrinsic

Screen-printable sol-gel enzyme-containing carbon inks.

Science.gov (United States)

Wang, J; Pamidi, P V; Park, D S

1996-08-01

Enzymes usually cannot withstand the high-temperature curing associated with the thick-film fabrication process and require a separate immobilization step in connection with the production of single-use biosensors. We report on the development of sol-gel-derived enzyme-containing carbon inks that display compatibility with the screen-printing process. Such coupling of sol-gel and thick-film technologies offers a one-step fabrication of disposable enzyme electrodes, as it obviates the need for thermal curing. The enzyme-containing sol-gel carbon ink, prepared by dispersing the biocatalyst, along with the graphite powder and a binder, within the sol-gel precursors, is cured very rapidly (10 min) at low temperature (4 °C). The influence of the ink preparation conditions is explored, and the sensor performance is evaluated in connection with the incorporation of glucose oxidase or horseradish peroxidase. The resulting strips are stable for at least 3 months. Such sol-gel-derived carbon inks should serve as hosts for other heat-sensitive biomaterials in connection with the microfabrication of various thick-film biosensors.

Sol-gel based oxidation catalyst and coating system using same

Science.gov (United States)

Watkins, Anthony N. (Inventor); Leighty, Bradley D. (Inventor); Oglesby, Donald M. (Inventor); Patry, JoAnne L. (Inventor); Schryer, Jacqueline L. (Inventor)

2010-01-01

An oxidation catalyst system is formed by particles of an oxidation catalyst dispersed in a porous sol-gel binder. The oxidation catalyst system can be applied by brush or spray painting while the sol-gel binder is in its sol state.

Fast temperature fluctuation measurements in SOL of tokamak TCV

DEFF Research Database (Denmark)

Horacek, J.; Nielsen, Anders Henry; Pitts, R.A.

to compare the statistical character of turbulence in the SOL particle flux on TCV with results from the 2D fluid electrostatic model ESEL [2][4]. Using results from the fast sweeping, similar comparisons can now be made with the fluctuating Te and will be described in this contribution. We also present...... basic statistics derived from the Te time series obtained at different radii in the SOL plasma and show, in particular, that the relationship between higher moments of the probability distribution function from both experimental and simulated Te’s may be well described by the Beta probability...... distribution function, introduced for SOL turbulence in [5]. The fast Te capability also allows the SOL response to Edge Localised Modes (ELMs) to be studied and new results will be presented for the far SOL Te response during Type III ELMs....

New insights into uranium (VI) sol-gel processing

International Nuclear Information System (INIS)

King, C.M.; Thompson, M.C.; Buchanan, B.R.; King, R.B.; Garber, A.R.

1990-01-01

Nuclear Magnetic Resonance (NMR) investigations on the Oak Ridge National Laboratory process for sol-gel synthesis of microspherical nuclear fuel (UO 2 ), has been extremely useful in sorting out the chemical mechanism in the sol-gel steps. 13 C, 15 N, and 1 H NMR studies on the HMTA gelation agent (Hexamethylene tetramine, C 6 H 12 N 4 ) has revealed near quantitative stability of this adamantane-like compound in the sol-gel process, contrary to its historical role as an ammonia source for gelation from the worldwide technical literature. 17 O NMR of uranyl (UO 2 ++ ) hydrolysis fragments produced in colloidal sols has revealed the selective formation of a uranyl trimer, [(UO 2 ) 3 (μ 3 -O)(μ 2 -OH) 3 ] + , induced by basic hydrolysis with the HMTA gelation agent. Spectroscopic results will be presented to illustrate that trimer condensation occurs during sol-gel processing leading to layered polyanionic hydrous uranium oxides in which HMTAH + is occluded as an ''intercalation'' cation. Subsequent sol-gel processing of microspheres by ammonia washing results in in-situ exchange and formation of a layered hydrous ammonium uranate with a proposed structural formula of (NH 4 ) 2 [(UO 2 ) 8 O 4 (OH) 10 ] · 8H 2 O. This compound is the precursor to sintered UO 2 ceramic fuel. 23 refs., 10 figs

[Basic Studies on Locoregional Injection of a Newly Designed Chitin Sol].

Science.gov (United States)

Chiba, Takehiro; Sugitachi, Akio; Kume, Kouhei; Segawa, Takenori; Nishinari, Yutaka; Ishida, Kaoru; Noda, Hironobu; Nishizuka, Satoshi; Kimura, Yusuke; Koeda, Keisuke; Sasaki, Akira

2015-11-01

Systemic chemotherapy in advanced cancer cases often provokes serious adverse events. We aimed to examine the fundamental properties and efficacy of a novel chitin sol, an anti-cancer agent with minor side effects designed to avoid the adverse effects of chemotherapy and enhance the QOL and ADL of patients. DAC-70 was used to create the novel agent termed DAC-70 sol. The anti-proliferative activity was assayed by the WST method using different types of cell lines. The anti-cancer efficacy of the novel agent was examined using cancer-bearing mice. DAC-70 sol was easily injectable through a 21-G needle. The sol suppressed proliferation of the cells in vitro. Intra-tumor injection of DAC-70 sol inhibited the rapid growth of solid tumors in the mice. CDDP-loaded DAC-70 sol, CDDP/DAC-70 sol, successfully controlled malignant ascites in the mice (psol and CDDP/DAC-70 sol is clinically useful as novel cancer chemotherapy for advanced cases. This warrants further clinical studies in cancer chemotherapy.

Radiation hardening in sol-gel derived Er3+-doped silica glasses

International Nuclear Information System (INIS)

Hari Babu, B.; León Pichel, Mónica; Ollier, Nadège; El Hamzaoui, Hicham; Bigot, Laurent; Savelii, Inna; Bouazaoui, Mohamed; Poumellec, Bertrand; Lancry, Matthieu; Ibarra, Angel

2015-01-01

The aim of the present paper is to report the effect of radiation on the Er 3+ -doped sol-gel silica glasses. A possible application of these sol-gel glasses could be their use in harsh radiation environments. The sol-gel glasses are fabricated by densification of erbium salt-soaked nanoporous silica xerogels through polymeric sol-gel technique. The radiation-induced attenuation of Er 3+ -doped sol-gel silica is found to increase with erbium content. Electron paramagnetic resonance studies reveal the presence of E′ δ point defects. This happens in the sol-gel aluminum-silica glass after an exposure to γ-rays (kGy) and in sol-gel silica glass after an exposure to electrons (MGy). The concentration levels of these point defects are much lower in γ-ray irradiated sol-gel silica glasses. When the samples are co-doped with Al, the exposure to γ-ray radiation causes a possible reduction of the erbium valence from Er 3+ to Er 2+ ions. This process occurs in association with the formation of aluminum oxygen hole centers and different intrinsic point defects

Vanadium dioxide formed by the sol-gel process

International Nuclear Information System (INIS)

Potember, R.S.; Speck, K.R.; Hu, H.S.

1990-01-01

This patent describes a process for the deposition of a crystalline vanadium dioxide thin film. It comprises: providing a solution comprising a vanadium tetraalkoxide and solvent; allowing hydrolysis and condensation reactions to progressively form a homogeneous sol from the solution, applying a coating of the sol to the substrate; allowing a gel to form from the sol on the substrate by evaporating the solvent; dehydrating the gel by heat treatment under an inert atmosphere to form the crystalline vanadium dioxide film

Silica scintillating materials prepared by sol-gel methods

International Nuclear Information System (INIS)

Werst, D.W.; Sauer, M.C. Jr.; Cromack, K.R.; Lin, Y.; Tartakovsky, E.A.; Trifunac, A.D.

1993-01-01

Silica was investigated as a rad-hard alternative to organic polymer hosts for organic scintillators. Silica sol-gels were prepared by hydrolysis of tetramethoxysilane in alcohol solutions. organic dyes were incorporated into the gels by dissolving in methanol at the sol stage of gel formation. The silica sol-gel matrix is very rad-hard. The radiation stability of silica scintillators prepared by this method is dye-limited. Transient radioluminescence was measured following excitation with 30 ps pulses of 20 MeV electrons

Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

DEFF Research Database (Denmark)

Svendsen, Casper Steinmann; Blædel, Kristoffer L.; Christensen, Anders Steen

2013-01-01

An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiq......An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules...

Nonadiabatic Eigenfunctions Can Have Amplitude, Signed Conical Nodes, or Signed Higher Order Nodes at a Conical Intersection with Circular Symmetry (Open Access Publisher’s Version)

Science.gov (United States)

2017-09-26

marked by black rings on the potential energy surfaces. In some sense, only about half of the zero point energy is available to each of the two...wheel at the bottom. The conical intersection at q1 = q2 = 0 and E = 0 is submerged below the zero-point energy of Ezp = 181 cm −1 ( black curve). The...J. Chem. Phys. 123, 044102 (2005)]. J. Chem. Phys. 2008, 128, 109902. (49) Clinton, W. L.; Rice , B. Reformulation of the Jahn-Teller Theorem. J

La microflore des sols du vignoble de Touraine

Directory of Open Access Journals (Sweden)

Claude Cuinier

1975-12-01

Full Text Available L'étude microbiologique des sols du vignoble porte sur trois années. Les déterminations quantitatives des bactéries, champignons, actinomycètes et des groupes fonctionnels des cycles de l'azote, du carbone et du soufre sont effectuées au cours de trois périodes du cycle végétatif de la vigne. Des variations saisonnières et annuelles sont observées. La microflore des sols viticoles est comparée à celle d'autres sols. Elle est au moins aussi riche et se distingue par son caractère plus aérobie. De grands écarts dans la composition microbiologique sont apparus entre des sols viticoles différant par leurs caractéristiques physiques et chimiques.

Turbulent transport regimes and the SOL heat flux width

Science.gov (United States)

Myra, J. R.; D'Ippolito, D. A.; Russell, D. A.

2014-10-01

Understanding the responsible mechanisms and resulting scaling of the scrape-off layer (SOL) heat flux width is important for predicting viable operating regimes in future tokamaks, and for seeking possible mitigation schemes. Simulation and theory results using reduced edge/SOL turbulence models have produced SOL widths and scalings in reasonable accord with experiments in many cases. In this work, we attempt to qualitatively and conceptually understand various regimes of edge/SOL turbulence and the role of turbulent transport in establishing the SOL heat flux width. Relevant considerations include the type and spectral characteristics of underlying instabilities, the location of the gradient drive relative to the SOL, the nonlinear saturation mechanism, and the parallel heat transport regime. Recent SOLT turbulence code results are employed to understand the roles of these considerations and to develop analytical scalings. We find a heat flux width scaling with major radius R that is generally positive, consistent with older results reviewed in. The possible relationship of turbulence mechanisms to the heuristic drift mechanism is considered, together with implications for future experiments. Work supported by US DOE grant DE-FG02-97ER54392.

Structure changes in the sol-gel systems of hydrated oxides

International Nuclear Information System (INIS)

Gaponov, Y.A.; Karakchiev, L.G.; Lyakhov, N.Z.; Tolochko, B.P.; Ito, K.; Amemiya, Y.

1998-01-01

Sols of hydrated aluminium oxide, hydrated zirconium oxide and their mixtures were investigated during the xerogel-amorphous-product-crystalline-product transition by SAXS using synchrotron radiation. In the different temperature regions certain changes in structure and morphology were observed. Some correlation between the characteristics of the initial sols and their mixtures (the size and shape of the pores) was observed. In the temperature region 298-1173 K the characteristics of the mixed sol are defined by the characteristics of the initial sols

Soil Diversity and Hydration as Observed by ChemCam at Gale Crater, Mars

Science.gov (United States)

Meslin, P.-Y.; Gasnault, O.; Forni, O.; Schröder, S.; Cousin, A.; Berger, G.; Clegg, S. M.; Lasue, J.; Maurice, S.; Sautter, V.; Le Mouélic, S.; Wiens, R. C.; Fabre, C.; Goetz, W.; Bish, D.; Mangold, N.; Ehlmann, B.; Lanza, N.; Harri, A.-M.; Anderson, R.; Rampe, E.; McConnochie, T. H.; Pinet, P.; Blaney, D.; Léveillé, R.; Archer, D.; Barraclough, B.; Bender, S.; Blake, D.; Blank, J. G.; Bridges, N.; Clark, B. C.; DeFlores, L.; Delapp, D.; Dromart, G.; Dyar, M. D.; Fisk, M.; Gondet, B.; Grotzinger, J.; Herkenhoff, K.; Johnson, J.; Lacour, J.-L.; Langevin, Y.; Leshin, L.; Lewin, E.; Madsen, M. B.; Melikechi, N.; Mezzacappa, A.; Mischna, M. A.; Moores, J. E.; Newsom, H.; Ollila, A.; Perez, R.; Renno, N.; Sirven, J.-B.; Tokar, R.; de la Torre, M.; d'Uston, L.; Vaniman, D.; Yingst, A.; Kemppinen, Osku; Minitti, Michelle; Cremers, David; Bell, James F.; Edgar, Lauren; Farmer, Jack; Godber, Austin; Wadhwa, Meenakshi; Wellington, Danika; McEwan, Ian; Newman, Claire; Richardson, Mark; Charpentier, Antoine; Peret, Laurent; King, Penelope; Weigle, Gerald; Schmidt, Mariek; Li, Shuai; Milliken, Ralph; Robertson, Kevin; Sun, Vivian; Baker, Michael; Edwards, Christopher; Farley, Kenneth; Griffes, Jennifer; Miller, Hayden; Newcombe, Megan; Pilorget, Cedric; Rice, Melissa; Siebach, Kirsten; Stack, Katie; Stolper, Edward; Brunet, Claude; Hipkin, Victoria; Marchand, Geneviève; Sánchez, Pablo Sobrón; Favot, Laurent; Cody, George; Steele, Andrew; Flückiger, Lorenzo; Lees, David; Nefian, Ara; Martin, Mildred; Gailhanou, Marc; Westall, Frances; Israël, Guy; Agard, Christophe; Baroukh, Julien; Donny, Christophe; Gaboriaud, Alain; Guillemot, Philippe; Lafaille, Vivian; Lorigny, Eric; Paillet, Alexis; Pérez, René; Saccoccio, Muriel; Yana, Charles; Armiens-Aparicio, Carlos; Rodríguez, Javier Caride; Blázquez, Isaías Carrasco; Gómez, Felipe Gómez; Gómez-Elvira, Javier; Hettrich, Sebastian; Malvitte, Alain Lepinette; Jiménez, Mercedes Marín; Martínez-Frías, Jesús; Martín-Soler, Javier; Martín-Torres, F. Javier; Jurado, Antonio Molina; Mora-Sotomayor, Luis; Caro, Guillermo Muñoz; López, Sara Navarro; Peinado-González, Verónica; Pla-García, Jorge; Manfredi, José Antonio Rodriguez; Romeral-Planelló, Julio José; Fuentes, Sara Alejandra Sans; Martinez, Eduardo Sebastian; Redondo, Josefina Torres; Urqui-O'Callaghan, Roser; Mier, María-Paz Zorzano; Chipera, Steve; Mauchien, Patrick; Manning, Heidi; Fairén, Alberto; Hayes, Alexander; Joseph, Jonathan; Squyres, Steven; Sullivan, Robert; Thomas, Peter; Dupont, Audrey; Lundberg, Angela; DeMarines, Julia; Grinspoon, David; Reitz, Günther; Prats, Benito; Atlaskin, Evgeny; Genzer, Maria; Haukka, Harri; Kahanpää, Henrik; Kauhanen, Janne; Kemppinen, Osku; Paton, Mark; Polkko, Jouni; Schmidt, Walter; Siili, Tero; Wray, James; Wilhelm, Mary Beth; Poitrasson, Franck; Patel, Kiran; Gorevan, Stephen; Indyk, Stephen; Paulsen, Gale; Gupta, Sanjeev; Schieber, Juergen; Geffroy, Claude; Baratoux, David; Cros, Alain; Lee, Qiu-Mei; Pallier, Etienne; Parot, Yann; Toplis, Mike; Brunner, Will; Heydari, Ezat; Achilles, Cherie; Oehler, Dorothy; Sutter, Brad; Cabane, Michel; Coscia, David; Israël, Guy; Szopa, Cyril; Robert, François; Nachon, Marion; Buch, Arnaud; Stalport, Fabien; Coll, Patrice; François, Pascaline; Raulin, François; Teinturier, Samuel; Cameron, James; Dingler, Robert; Jackson, Ryan Steele; Johnstone, Stephen; Little, Cynthia; Nelson, Tony; Williams, Richard B.; Jones, Andrea; Kirkland, Laurel; Treiman, Allan; Baker, Burt; Cantor, Bruce; Caplinger, Michael; Davis, Scott; Duston, Brian; Edgett, Kenneth; Fay, Donald; Hardgrove, Craig; Harker, David; Herrera, Paul; Jensen, Elsa; Kennedy, Megan R.; Krezoski, Gillian; Krysak, Daniel; Lipkaman, Leslie; Malin, Michael; McCartney, Elaina; McNair, Sean; Nixon, Brian; Posiolova, Liliya; Ravine, Michael; Salamon, Andrew; Saper, Lee; Stoiber, Kevin; Supulver, Kimberley; Van Beek, Jason; Van Beek, Tessa; Zimdar, Robert; French, Katherine Louise; Iagnemma, Karl; Miller, Kristen; Summons, Roger; Goesmann, Fred; Hviid, Stubbe; Johnson, Micah; Lefavor, Matthew; Lyness, Eric; Breves, Elly; Fassett, Caleb; Bristow, Thomas; DesMarais, David; Edwards, Laurence; Haberle, Robert; Hoehler, Tori; Hollingsworth, Jeff; Kahre, Melinda; Keely, Leslie; McKay, Christopher; Wilhelm, Mary Beth; Bleacher, Lora; Brinckerhoff, William; Choi, David; Conrad, Pamela; Dworkin, Jason P.; Eigenbrode, Jennifer; Floyd, Melissa; Freissinet, Caroline; Garvin, James; Glavin, Daniel; Harpold, Daniel; Jones, Andrea; Mahaffy, Paul; Martin, David K.; McAdam, Amy; Pavlov, Alexander; Raaen, Eric; Smith, Michael D.; Stern, Jennifer; Tan, Florence; Trainer, Melissa; Meyer, Michael; Posner, Arik; Voytek, Mary; Anderson, Robert C.; Aubrey, Andrew; Beegle, Luther W.; Behar, Alberto; Brinza, David; Calef, Fred; Christensen, Lance; Crisp, Joy A.; Feldman, Jason; Feldman, Sabrina; Flesch, Gregory; Hurowitz, Joel; Jun, Insoo; Keymeulen, Didier; Maki, Justin; Morookian, John Michael; Parker, Timothy; Pavri, Betina; Schoppers, Marcel; Sengstacken, Aaron; Simmonds, John J.; Spanovich, Nicole; Vasavada, Ashwin R.; Webster, Christopher R.; Yen, Albert; Cucinotta, Francis; Jones, John H.; Ming, Douglas; Morris, Richard V.; Niles, Paul; Nolan, Thomas; Radziemski, Leon; Berman, Daniel; Dobrea, Eldar Noe; Williams, Rebecca M. E.; Lewis, Kevin; Cleghorn, Timothy; Huntress, Wesley; Manhès, Gérard; Hudgins, Judy; Olson, Timothy; Stewart, Noel; Sarrazin, Philippe; Grant, John; Vicenzi, Edward; Wilson, Sharon A.; Bullock, Mark; Ehresmann, Bent; Hamilton, Victoria; Hassler, Donald; Peterson, Joseph; Rafkin, Scot; Zeitlin, Cary; Fedosov, Fedor; Golovin, Dmitry; Karpushkina, Natalya; Kozyrev, Alexander; Litvak, Maxim; Malakhov, Alexey; Mitrofanov, Igor; Mokrousov, Maxim; Nikiforov, Sergey; Prokhorov, Vasily; Sanin, Anton; Tretyakov, Vladislav; Varenikov, Alexey; Vostrukhin, Andrey; Kuzmin, Ruslan; Wolff, Michael; McLennan, Scott; Botta, Oliver; Drake, Darrell; Bean, Keri; Lemmon, Mark; Schwenzer, Susanne P.; Lee, Ella Mae; Sucharski, Robert; Hernández, Miguel Ángel de Pablo; Ávalos, Juan José Blanco; Ramos, Miguel; Kim, Myung-Hee; Malespin, Charles; Plante, Ianik; Muller, Jan-Peter; Navarro-González, Rafael; Ewing, Ryan; Boynton, William; Downs, Robert; Fitzgibbon, Mike; Harshman, Karl; Morrison, Shaunna; Dietrich, William; Kortmann, Onno; Palucis, Marisa; Sumner, Dawn Y.; Williams, Amy; Lugmair, Günter; Wilson, Michael A.; Rubin, David; Jakosky, Bruce; Balic-Zunic, Tonci; Frydenvang, Jens; Jensen, Jaqueline Kløvgaard; Kinch, Kjartan; Koefoed, Asmus; Stipp, Susan Louise Svane; Boyd, Nick; Campbell, John L.; Gellert, Ralf; Perrett, Glynis; Pradler, Irina; VanBommel, Scott; Jacob, Samantha; Owen, Tobias; Rowland, Scott; Atlaskin, Evgeny; Savijärvi, Hannu; Boehm, Eckart; Böttcher, Stephan; Burmeister, Sönke; Guo, Jingnan; Köhler, Jan; García, César Martín; Mueller-Mellin, Reinhold; Wimmer-Schweingruber, Robert; Bridges, John C.; Benna, Mehdi; Franz, Heather; Bower, Hannah; Brunner, Anna; Blau, Hannah; Boucher, Thomas; Carmosino, Marco; Atreya, Sushil; Elliott, Harvey; Halleaux, Douglas; Rennó, Nilton; Wong, Michael; Pepin, Robert; Elliott, Beverley; Spray, John; Thompson, Lucy; Gordon, Suzanne; Williams, Joshua; Vasconcelos, Paulo; Bentz, Jennifer; Nealson, Kenneth; Popa, Radu; Kah, Linda C.; Moersch, Jeffrey; Tate, Christopher; Day, Mackenzie; Kocurek, Gary; Hallet, Bernard; Sletten, Ronald; Francis, Raymond; McCullough, Emily; Cloutis, Ed; ten Kate, Inge Loes; Kuzmin, Ruslan; Arvidson, Raymond; Fraeman, Abigail; Scholes, Daniel; Slavney, Susan; Stein, Thomas; Ward, Jennifer; Berger, Jeffrey

2013-09-01

The ChemCam instrument, which provides insight into martian soil chemistry at the submillimeter scale, identified two principal soil types along the Curiosity rover traverse: a fine-grained mafic type and a locally derived, coarse-grained felsic type. The mafic soil component is representative of widespread martian soils and is similar in composition to the martian dust. It possesses a ubiquitous hydrogen signature in ChemCam spectra, corresponding to the hydration of the amorphous phases found in the soil by the CheMin instrument. This hydration likely accounts for an important fraction of the global hydration of the surface seen by previous orbital measurements. ChemCam analyses did not reveal any significant exchange of water vapor between the regolith and the atmosphere. These observations provide constraints on the nature of the amorphous phases and their hydration.

Soil diversity and hydration as observed by ChemCam at Gale crater, Mars

Science.gov (United States)

Meslin, P.-Y.; Gasnault, O.; Forni, O.; Schroder, S.; Cousin, A.; Berger, G.; Clegg, S.M.; Lasue, J.; Maurice, S.; Sautter, V.; Le Mouélic, S.; Wiens, R.C.; Fabre, C.; Goetz, W.; Bish, D.L.; Mangold, N.; Ehlmann, B.; Lanza, N.; Harri, A.-M.; Anderson, Ryan Bradley; Rampe, E.; McConnochie, T.H.; Pinet, P.; Blaney, D.; ,; Archer, D.; Barraclough, B.; Bender, S.; Blake, D.; Blank, J.G.; Bridges, N.; Clark, B. C.; DeFlores, L.; Delapp, D.; Dromart, G.; Dyar, M.D.; Fisk, M. R.; Gondet, B.; Grotzinger, J.; Herkenhoff, K.; Johnson, J.; Lacour, J.-L.; Langevin, Y.; Leshin, L.; Lewin, E.; Madsen, M.B.; Melikechi, N.; Mezzacappa, Alissa; Mischna, M.A.; Moores, J.E.; Newsom, H.; Ollila, A.; ,; Renno, N.; Sirven, J.B.; Tokar, R.; de la Torre, M.; d'Uston, L.; Vaniman, D.; Yingst, A.

2013-01-01

The ChemCam instrument, which provides insight into martian soil chemistry at the submillimeter scale, identified two principal soil types along the Curiosity rover traverse: a fine-grained mafic type and a locally derived, coarse-grained felsic type. The mafic soil component is representative of widespread martian soils and is similar in composition to the martian dust. It possesses a ubiquitous hydrogen signature in ChemCam spectra, corresponding to the hydration of the amorphous phases found in the soil by the CheMin instrument. This hydration likely accounts for an important fraction of the global hydration of the surface seen by previous orbital measurements. ChemCam analyses did not reveal any significant exchange of water vapor between the regolith and the atmosphere. These observations provide constraints on the nature of the amorphous phases and their hydration.

Sulfur Geochemical Analysis and Interpretation with ChemCam on the Curiosity Rover

Science.gov (United States)

Clegg, S. M.; Anderson, R. B.; Frydenvang, J.; Forni, O.; Newsom, H. E.; Blaney, D. L.; Maurice, S.; Wiens, R. C.

2017-12-01

The Curiosity rover has encountered many forms of sulfur including calcium sulfate veins [1], hydrated Mg sulfates, and Fe sulfates along the traverse through Gale crater. A new SO3 calibration model for the remote Laser-Induced Breakdown Spectroscopy (LIBS) technique used by the ChemCam instrument enables improved quantitative analysis of SO3, which has not been previously reported by ChemCam on a routine or quantitative basis. In this paper, the details of this new LIBS calibration model will be described and applied to many disparate Mars targets. Among them, Mavor contains a calcium sulfate vein surrounded by bedrock. In contrast, Jake M. is a float rock, Wernecke is a bedrock, Cumberland and Windjana are drill targets. In 2015 the ChemCam instrument team completed a re-calibration of major elements based on a significantly expanded set of >500 geochemical standards using the ChemCam testbed at Los Alamos National Laboratory [2]. In addition to these standards, the SO3 compositional range was recently extended with a series of doped samples containing various mixtures of Ca- and Mg-sulfate with basalt BHVO2. Spectra from these standards were processed per [4]. Calibration and Mars spectra were converted to peak-area-summed LIBS spectra that enables the SO3 calibration. These peak-area spectra were used to generate three overlapping partial least squares (PLS1) calibration sub-models as described by Anderson et al. [3, 5]. ChemCam analysis of Mavor involved a 3x3 raster in which locations 5 and 6 primarily probed Ca-sulfate material. The new ChemCam SO3 compositions for Mavor 5 and Mavor 6 are 48.6±1.2 and 50.3±1.2 wt% SO3, respectively. The LIBS spectra also recorded the presence of other elements that are likely responsible for the departure from pure Ca-sulfate chemistry. On the low-abundance side, the remaining 7 Mavor locations, Jake M., Cumberland, Windjana, and Wernecke all contain much lower SO3, between 1.4±0.5 wt% and 2.3±0.3 wt% SO3. [1] Nachon et

Biocatalysis with Sol-Gel Encapsulated Acid Phosphatase

Science.gov (United States)

Kulkarni, Suhasini; Tran, Vu; Ho, Maggie K.-M.; Phan, Chieu; Chin, Elizabeth; Wemmer, Zeke; Sommerhalter, Monika

2010-01-01

This experiment was performed in an upper-level undergraduate biochemistry laboratory course. Students learned how to immobilize an enzyme in a sol-gel matrix and how to perform and evaluate enzyme-activity measurements. The enzyme acid phosphatase (APase) from wheat germ was encapsulated in sol-gel beads that were prepared from the precursor…

ChemANDTM - a system health monitor for plant chemistry

International Nuclear Information System (INIS)

Turner, C.W.; Mitchel, G.R.; Balakrishnan, P.V.; Tosello, G.

1999-07-01

Effective management of plant systems throughout their lifetime requires much more than data acquisition and display - it requires that the plant's system health be continually monitored and managed. AECL has developed a System Health Monitor called ChemAND for CANDU plant chemistry. ChemAND, a Chemistry ANalysis and Diagnostic system, monitors key chemistry parameters in the heat transport system, moderator-cover gas, annulus gas, and the steam cycle during full-power operation and feeds these parameters to models that calculate the effect of current plant operating conditions on the present and future health of the system. Chemistry data from each of the systems are extracted on a regular basis from the plant's Historical Data Server and are sorted according to function, e.g., indicators for condenser in-leakage, air in-leakage, heavy water leakage into the annulus gas, fuel failure, etc. Each parameter is conveniently displayed and is trended along with its alarm limits. ChemAND currently has two analytical models developed for the balance-of-plant. CHEMSOLV calculates crevice chemistry conditions in the steam generator (SG) from either the SG blowdown chemistry conditions or from a simulated condenser leak. This information will be used by operations personnel to evaluate the potential for SG tube corrosion in the crevice region. CHEMSOLV also calculates chemistry conditions throughout the steam-cycle system, as determined by the transport of volatile species such as ammonia, hydrazine, morpholine, and oxygen. A second model, SLUDGE, calculates the deposit loading in the SG as a function of time, based on concentrations of corrosion product in the final feedwater and plant operating conditions. Operations personnel can use this information to predict where to inspect and when to clean. In a future development, SLUDGE will track deposit loading arising from start-up crud bursts and will be used in conjunction with the thermohydraulics code, THIRST, to predict

OrChem - An open source chemistry search engine for Oracle®

Science.gov (United States)

2009-01-01

Background Registration, indexing and searching of chemical structures in relational databases is one of the core areas of cheminformatics. However, little detail has been published on the inner workings of search engines and their development has been mostly closed-source. We decided to develop an open source chemistry extension for Oracle, the de facto database platform in the commercial world. Results Here we present OrChem, an extension for the Oracle 11G database that adds registration and indexing of chemical structures to support fast substructure and similarity searching. The cheminformatics functionality is provided by the Chemistry Development Kit. OrChem provides similarity searching with response times in the order of seconds for databases with millions of compounds, depending on a given similarity cut-off. For substructure searching, it can make use of multiple processor cores on today's powerful database servers to provide fast response times in equally large data sets. Availability OrChem is free software and can be redistributed and/or modified under the terms of the GNU Lesser General Public License as published by the Free Software Foundation. All software is available via http://orchem.sourceforge.net. PMID:20298521

OrChem - An open source chemistry search engine for Oracle(R).

Science.gov (United States)

Rijnbeek, Mark; Steinbeck, Christoph

2009-10-22

Registration, indexing and searching of chemical structures in relational databases is one of the core areas of cheminformatics. However, little detail has been published on the inner workings of search engines and their development has been mostly closed-source. We decided to develop an open source chemistry extension for Oracle, the de facto database platform in the commercial world. Here we present OrChem, an extension for the Oracle 11G database that adds registration and indexing of chemical structures to support fast substructure and similarity searching. The cheminformatics functionality is provided by the Chemistry Development Kit. OrChem provides similarity searching with response times in the order of seconds for databases with millions of compounds, depending on a given similarity cut-off. For substructure searching, it can make use of multiple processor cores on today's powerful database servers to provide fast response times in equally large data sets. OrChem is free software and can be redistributed and/or modified under the terms of the GNU Lesser General Public License as published by the Free Software Foundation. All software is available via http://orchem.sourceforge.net.

Preparation and characterization of sol-gel derived TiO2 films

International Nuclear Information System (INIS)

Hong, Y.J.; Brungs, M.P.; Chaplin, R.P.; Sizgek, E.

2001-01-01

Crack-free transparent titania films have been prepared through a new sol-gel process combined with hydrogen peroxide treatment. Hydrogen peroxide and HCl were used to dissolve amorphous titania powder which is obtained by drying common sol-gel titania sol. The peroxo-titania sol produced a thicker film than the common sol-gel titania sol due to a higher degree of condensation. Film thickness could be further increased by controlled drying conditions of the amorphous titania powder or 'aging' the sol. Polyethylene glycol (PEG) and chemical additives were effective in controlling condensation rate by preventing rapid condensation during curing of the film. When these two components were incorporated, it was possible to create a 0.5μm transparent film and PEG could also control the porosity of the film. The cured film was analysed by XRD and Raman spectroscopy. In order to measure the reflective index and thickness of the titania film, an ellipsometer was used. Copyright (2001) The Australian Ceramic Society

Silica- and germania-based dual-ligand sol-gel organic-inorganic hybrid sorbents combining superhydrophobicity and π-π interaction. The role of inorganic substrate in sol-gel capillary microextraction.

Science.gov (United States)

Seyyal, Emre; Malik, Abdul

2017-04-29

Principles of sol-gel chemistry were utilized to create silica- and germania-based dual-ligand surface-bonded sol-gel coatings providing enhanced performance in capillary microextraction (CME) through a combination of ligand superhydrophobicity and π-π interaction. These organic-inorganic hybrid coatings were prepared using sol-gel precursors with bonded perfluorododecyl (PF-C 12 ) and phenethyl (PhE) ligands. Here, the ability of the PF-C 12 ligand to provide enhanced hydrophobic interaction was advantageously combined with π-π interaction capability of the PhE moiety to attain the desired sorbent performance in CME. The effect of the inorganic sorbent component on microextraction performance of was explored by comparing microextraction characteristics of silica- and germania-based sol-gel sorbents. The germania-based dual-ligand sol-gel sorbent demonstrated superior CME performance compared to its silica-based counterpart. Thermogravimetric analysis (TGA) of the created silica- and germania-based dual-ligand sol-gel sorbents suggested higher carbon loading on the germania-based sorbent. This might be indicative of more effective condensation of the organic ligand-bearing sol-gel-active chemical species to the germania-based sol-gel network (than to its silica-based counterpart) evolving in the sol solution. The type and concentration of the organic ligands were varied in the sol-gel sorbents to fine-tune extraction selectivity toward different classes of analytes. Specific extraction (SE) values were used for an objective comparison of the prepared sol-gel CME sorbents. The sorbents with higher content of PF-C 12 showed remarkable affinity for aliphatic hydrocarbons. Compared to their single-ligand sol-gel counterparts, the dual-ligand sol-gel coatings demonstrated significantly superior CME performance in the extraction of alkylbenzenes, providing up to ∼65.0% higher SE values. The prepared sol-gel CME coatings provided low ng L -1 limit of detections (LOD

New Perspectives on the Search for a Parity Violation Effect in Chiral Molecules

Science.gov (United States)

Auguste, F.; Tokunaga, S. K.; Shelkovnikov, A.; Daussy, C.; Amy-Klein, A.; Chardonnet, C.; Darquie, B.

2013-06-01

Parity violation (PV) effects have so far never been observed in chiral molecules. Originating from the weak interaction, PV should lead to frequency differences in the rovibrational spectra of the two enantiomers of a chiral molecule. However the smallness of the effect represents a very difficult experimental challenge. We propose to compare the rovibrational spectra (around 10 μm) of two enantiomers, recorded using the ultra-high resolution spectroscopy technique of Doppler-free two-photon Ramsey interferometry in a supersonic molecular beam. With an alternate beam of left- and right-handed molecules and thanks to our expertise in the control of the absolute frequency of the probe CO_2 lasers, we should reach a fractional sensitivity better around 10^{-15} (a few tens of millihertz), on the frequency difference between enantiomers. We will review our latest results on the high-resolution spectroscopy, either in cell or in a supersonic beam, of methyltrioxorhenium. B. Darquié, C. Stoeffler, A. Shelkovnikov, C. Daussy, A. Amy-Klein, C. Chardonnet, S. Zrig, L. Guy, J. Crassous, P. Soulard, P. Asselin, T. R. Huet, P. Schwerdtfeger, R. Bast and T. Saue, Chirality 22, 870 (2010). C. Stoeffler, B. Darquié, A. Shelkovnikov, C. Daussy, A. Amy-Klein, C. Chardonnet, L. Guy, J. Crassous, T. R. Huet, P. Soulard and P. Asselin, Phys. Chem. Chem. Phys. 13, 854 (2011). N. Saleh, S. Zrig, L. Guy, R. Bast, T. Saue, B. Darquié and J. Crassous, submitted to Phys. Chem. Chem. Phys. (2013).

Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics

Science.gov (United States)

Burnham, Christian J.; Futera, Zdenek; English, Niall J.

2018-03-01

The force-matching method has been applied to parameterise an empirical potential model for water-water and water-hydrogen intermolecular interactions for use in clathrate-hydrate simulations containing hydrogen guest molecules. The underlying reference simulations constituted ab initio molecular dynamics (AIMD) of clathrate hydrates with various occupations of hydrogen-molecule guests. It is shown that the resultant model is able to reproduce AIMD-derived free-energy curves for the movement of a tagged hydrogen molecule between the water cages that make up the clathrate, thus giving us confidence in the model. Furthermore, with the aid of an umbrella-sampling algorithm, we calculate barrier heights for the force-matched model, yielding the free-energy barrier for a tagged molecule to move between cages. The barrier heights are reasonably large, being on the order of 30 kJ/mol, and are consistent with our previous studies with empirical models [C. J. Burnham and N. J. English, J. Phys. Chem. C 120, 16561 (2016) and C. J. Burnham et al., Phys. Chem. Chem. Phys. 19, 717 (2017)]. Our results are in opposition to the literature, which claims that this system may have very low barrier heights. We also compare results to that using the more ad hoc empirical model of Alavi et al. [J. Chem. Phys. 123, 024507 (2005)] and find that this model does very well when judged against the force-matched and ab initio simulation data.

Anion embedded sol-gel films on Al for corrosion protection

International Nuclear Information System (INIS)

Sheffer, Mari; Groysman, Alec; Starosvetsky, David; Savchenko, Natali; Mandler, Daniel

2004-01-01

We report here on the successful incorporation of organic anions into a sol-gel film on Al as a means of enhancing the protection against corrosion. Following our previous study where we showed that hydrophobic sol-gel films provided pronounced corrosion inhibition, we studied the corrosion inhibition that phenylphosphonic acid (PPA) has when embedded inside a thin sol-gel coating on Al. The anion of this organic anion tends to stay inside a phenyltrimethoxysilane (PTMOS) based sol-gel film due to π-interactions. Our findings, which are derived primarily from potentiodynamic polarization measurements, electrochemical noise, scanning electron microscopy measurements and Auger electron spectroscopy (AES), clearly show that the organic phosphonate adds to the protection efficiency of the sol-gel film

Sol-Gel Manufactured Energetic Materials

Science.gov (United States)

Simpson, Randall L.; Lee, Ronald S.; Tillotson, Thomas M.; Hrubesh, Lawrence W.; Swansiger, Rosalind W.; Fox, Glenn A.

2005-05-17

Sol-gel chemistry is used for the preparation of energetic materials (explosives, propellants and pyrotechnics) with improved homogeneity, and/or which can be cast to near-net shape, and/or made into precision molding powders. The sol-gel method is a synthetic chemical process where reactive monomers are mixed into a solution, polymerization occurs leading to a highly cross-linked three dimensional solid network resulting in a gel. The energetic materials can be incorporated during the formation of the solution or during the gel stage of the process. The composition, pore, and primary particle sizes, gel time, surface areas, and density may be tailored and controlled by the solution chemistry. The gel is then dried using supercritical extraction to produce a highly porous low density aerogel or by controlled slow evaporation to produce a xerogel. Applying stress during the extraction phase can result in high density materials. Thus, the sol-gel method can be used for precision detonator explosive manufacturing as well as producing precision explosives, propellants, and pyrotechnics, along with high power composite energetic materials.

CASSINI S MIMI CHEMS SENSOR CALIBRATED DATA V1.0

Data.gov (United States)

National Aeronautics and Space Administration — The Cassini Magnetospheric Imaging Instrument(MIMI) Charge Energy Mass Spectrometer (CHEMS) contains a deflection system and an overall field of view of 159 x 4 deg....

Spatially resolved speckle-correlometry of sol-gel transition

Science.gov (United States)

Isaeva, A. A.; Isaeva, E. A.; Pantyukov, A. V.; Zimnyakov, D. A.

2018-04-01

Sol-gel transition was studied using the speckle correlometry method with a localized light source and spatial filtering of backscattered radiation. Water solutions of technical or food gelatin with added TiO2 nanoparticles were used as studied objects. Structural transformation of "sol-gel" system was studied at various temperatures from 25°C to 50°C using analysis of the correlation and structure functions of speckle intensity fluctuations. The characteristic temperatures of "sol - gel" transition were evaluated for studied systems. Obtained results can be used for various applications in biomedicine and food industry.

Time for a Change; Spirit's View on Sol 1843

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Spirit used its navigation camera to take the images that have been combined into this full-circle view of the rover's surroundings during the 1,843rd Martian day, or sol, of Spirit's surface mission (March 10, 2009). South is in the middle. North is at both ends. The rover had driven 36 centimeters downhill earlier on Sol 1854, but had not been able to get free of ruts in soft material that had become an obstacle to getting around the northeastern corner of the low plateau called 'Home Plate.' The Sol 1854 drive, following two others in the preceding four sols that also achieved little progress in the soft ground, prompted the rover team to switch to a plan of getting around Home Plate counterclockwise, instead of clockwise. The drive direction in subsequent sols was westward past the northern edge of Home Plate. This view is presented as a cylindrical projection with geometric seam correction.

Abstracts of International Conference on Sol-Gel Materials' 04

International Nuclear Information System (INIS)

2004-01-01

International Conference on Sol-Gel Materials '04 was an important forum for discussion on problems related to sol-gel processes applied for preparation materials with special physical properties and assignment. The application of sol-gel materials as phosphors, surface coatings, sensors, waveguides, medical implants, joints etc. has been presented. Preparation conditions, methods of physical characterization as well as optimal chemical composition of such materials have been also discussed in detail

Ir Spectroscopic Studies on Microsolvation of HCl by Water

Science.gov (United States)

Mani, Devendra; Schwan, Raffael; Fischer, Theo; Dey, Arghya; Kaufmann, Matin; Redlich, Britta; van der Meer, Lex; Schwaab, Gerhard; Havenith, Martina

2016-06-01

Acid dissociation reactions are at the heart of chemistry. These reactions are well understood at the macroscopic level. However, a microscopic level understanding is still in the early stages of development. Questions such as 'how many H_2O molecules are needed to dissociate one HCl molecule?' have been posed and explored both theoretically and experimentally.1-5 Most of the theoretical calculations predict that four H_2O molecules are sufficient to dissociate one HCl molecule, resulting in the formation of a solvent separated H_3O+(H_2O)3Cl- cluster.1-3 IR spectroscopy in helium nanodroplets has earlier been used to study this dissociation process.3-5 However, these studies were carried out in the region of O-H and H-Cl stretch, which is dominated by the spectral features of undissociated (HCl)m-(H_2O)n clusters. This contributed to the ambiguity in assigning the spectral features arising from the dissociated cluster.4,5 Recent predictions from Bowman's group, suggest the presence of a broad spectral feature (1300-1360 wn) for the H_3O+(H_2O)3Cl- cluster, corresponding to the umbrella motion of H_3O+ moiety.6 This region is expected to be free from the spectral features due to the undissociated clusters. In conjunction with the FELIX laboratory, we have performed experiments on the (HCl)m(H_2O)n (m=1-2, n≥4) clusters, aggregated in helium nanodroplets, in the 900-1700 wn region. Mass selective measurements on these clusters revealed the presence of a weak-broad feature which spans between 1000-1450 wn and depends on both HCl as well as H_2O concentration. Measurements are in progress for the different deuterated species. The details will be presented in the talk. References: 1) C.T. Lee et al., J. Chem. Phys., 104, 7081 (1996). 2) H. Forbert et al., J. Am. Chem. Soc., 133, 4062 (2011). 3) A. Gutberlet et al., Science, 324, 1545 (2009). 4) S. D. Flynn et al., J. Phys. Chem. Lett., 1, 2233 (2010). 5) M. Letzner et al., J. Chem. Phys., 139, 154304 (2013). 6) J. M

Data mining a small molecule drug screening representative subset from NIH PubChem.

Science.gov (United States)

Xie, Xiang-Qun; Chen, Jian-Zhong

2008-03-01

PubChem is a scientific showcase of the NIH Roadmap Initiatives. It is a compound repository created to facilitate information exchange and data sharing among the NIH Roadmap-funded Molecular Library Screening Center Network (MLSCN) and the scientific community. However, PubChem has more than 10 million records of compound information. It will be challenging to conduct a drug screening of the whole database of millions of compounds. Thus, the purpose of the present study was to develop a data mining cheminformatics approach in order to construct a representative and structure-diverse sublibrary from the large PubChem database. In this study, a new chemical diverse representative subset, rePubChem, was selected by whole-molecule chemistry-space matrix calculation using the cell-based partition algorithm. The representative subset was generated and was then subjected to evaluations by compound property analyses based on 1D and 2D molecular descriptors. The new subset was also examined and assessed for self-similarity analysis based on 2D molecular fingerprints in comparing with the source compound library. The new subset has a much smaller library size (540K compounds) with minimum similarity and redundancy without loss of the structural diversity and basic molecular properties of its parent library (5.3 million compounds). The new representative subset library generated could be a valuable structure-diverse compound resource for in silico virtual screening and in vitro HTS drug screening. In addition, the established subset generation method of using the combined cell-based chemistry-space partition metrics with pairwised 2D fingerprint-based similarity search approaches will also be important to a broad scientific community interested in acquiring structurally diverse compounds for efficient drug screening, building representative virtual combinatorial chemistry libraries for syntheses, and data mining large compound databases like the PubChem library in general.

Opportunity's Surroundings on Sol 1818

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this full-circle view of the rover's surroundings during the 1,818th Martian day, or sol, of Opportunity's surface mission (March 5, 2009). South is at the center; north at both ends. The rover had driven 80.3 meters (263 feet) southward earlier on that sol. Tracks from the drive recede northward in this view. The terrain in this portion of Mars' Meridiani Planum region includes dark-toned sand ripples and lighter-toned bedrock. This view is presented as a cylindrical projection with geometric seam correction.

Sol-gel materials for optofluidics - process and applications

DEFF Research Database (Denmark)

Mikkelsen, Morten Bo Lindholm

2011-01-01

This Ph.D. thesis is concerned with the use of sol-gel materials in optofluidic applications and the physics of DNA molecules in nanoconfinement. The bottom-up formation of solid material, which is provided by the sol-gel process, enables control of the chemical composition and porosity...... of the material. At early stages of gelation, thin gel coatings can be structured by nanoimprint lithography, and purely inorganic silica materials can be obtained by subsequent thermal annealing. The sol-gel process thus constitutes a unique method for nanofabrication of silica materials of special properties....... In this work, sol-gel silica is introduced as a new material class for the fabrication of lab-on-a-chip devices for DNA analysis. An imprint process with a rigid, non-permeable stamp was developed, which enabled fabrication of micro- and nanofluidic silica channels in a single process step without use of any...

Characterisation of a new alkoxide sol-gel hydroxyapatite

International Nuclear Information System (INIS)

Green, D.D.; Kannangara, G.S.K.; Milev, A.; Ben-Nissan, B.

1999-01-01

Hydroxyapatite (HAp) coatings have been used to promote bone growth and fixation towards implant surfaces to encourage faster recovery times for the recipient. Current coating processing techniques, capable of producing thin HAp layers are pulsed-laser deposition and sputtering (high-temperature processing). Other technologies are in vitro methods, electrodeposition and sol-gel, due to the fact that these techniques utilise lower processing temperatures they avoid structural instabilities of HAp at elevated temperatures. The term sol-gel encompasses any process of producing ceramic materials (single and mixed oxides, as well as non-oxides e.g. nitrides) from solutions. The sol-gel process was first identified by Ebelman, and has been used to produce ceramic powders, coatings, and bulk materials including glasses. The implementation of a sol-gel methodology enables increased stoichiometry and homogeneity, while having the ability to coat complex shapes. Sol-gel hydroxyapatite reported by Chai et al. employed tri ethyl phosphite [ P(OEt) 3 ] as the staring phosphorus alkoxide precursor, whereby it was established that in order to obtain monophasic hydroxyapatite upon firing there must be a 24 hour ripening period. The ripening period was determined to be an equilibrium step whereby the equilibrium intermediate phase lied in favour of a diethyl phosphite arrangement (species) within the sol. Therefore, the work here under taken was to produce hydroxyapatite using diethyl phosphite [HOP(OEt) 2 ] as a starting alkoxide precursor with a final aim to reduce or eliminate the ageing period as observed by Chai et al in P(OEt) 3 solutions

Development and Performance of the Modularized, High-performance Computing and Hybrid-architecture Capable GEOS-Chem Chemical Transport Model

Science.gov (United States)

Long, M. S.; Yantosca, R.; Nielsen, J.; Linford, J. C.; Keller, C. A.; Payer Sulprizio, M.; Jacob, D. J.

2014-12-01

The GEOS-Chem global chemical transport model (CTM), used by a large atmospheric chemistry research community, has been reengineered to serve as a platform for a range of computational atmospheric chemistry science foci and applications. Development included modularization for coupling to general circulation and Earth system models (ESMs) and the adoption of co-processor capable atmospheric chemistry solvers. This was done using an Earth System Modeling Framework (ESMF) interface that operates independently of GEOS-Chem scientific code to permit seamless transition from the GEOS-Chem stand-alone serial CTM to deployment as a coupled ESM module. In this manner, the continual stream of updates contributed by the CTM user community is automatically available for broader applications, which remain state-of-science and directly referenceable to the latest version of the standard GEOS-Chem CTM. These developments are now available as part of the standard version of the GEOS-Chem CTM. The system has been implemented as an atmospheric chemistry module within the NASA GEOS-5 ESM. The coupled GEOS-5/GEOS-Chem system was tested for weak and strong scalability and performance with a tropospheric oxidant-aerosol simulation. Results confirm that the GEOS-Chem chemical operator scales efficiently for any number of processes. Although inclusion of atmospheric chemistry in ESMs is computationally expensive, the excellent scalability of the chemical operator means that the relative cost goes down with increasing number of processes, making fine-scale resolution simulations possible.

Structural Evolution and Stability of Sol-Gel Biocatalysts

International Nuclear Information System (INIS)

Rodgers, L.E.; Foster, L.J.R.; Holden, P.J.; Knott, R.B.; Bartlett, J.B.

2005-01-01

Full text: Immobilisation strategies for catalytic enzymes are important as they allow reuse of the biocatalysts. Sol-gel materials have been used to immobilise Candida antarctica lipase B (CALB), a commonly used industrial enzyme with a known crystal structure. The sol-gel bioencapsulate is produced through the condensation of suitable metal alkoxides in the presence of CALB, yielding materials with controlled pore sizes, volume and surface chemistry. Sol-gel matrices have been shown to prolong the catalytic life and enhance the activity of CALB, although the molecular basis for this effect has yet to be elucidated due to the limitations of analysis techniques applied to date. Small angle neutron scattering (SANS) allows such multicomponent systems to be characterised through contrast matching. In the sol-gel bioencapsulate system, at the contrast match point for silica, residual scattering intensity is due to the CALB and density fluctuations in the matrix. A SANS contrast variation series found the match point for the silica matrix, both with and without enzyme present, to be around 35 percent. The model presented here proposes a mechanism for the interaction between CALB and the surrounding sol-gel matrix, and the observed improvement in enzyme activity and matrix strength. The SANS protocol developed here may be applied more generally to bioencapsulates. (authors)

NutriChem: a systems chemical biology resource to explore the medicinal value of plant-based foods

DEFF Research Database (Denmark)

Jensen, Kasper; Panagiotou, Gianni; Kouskoumvekaki, Irene

2015-01-01

million MEDLINE abstracts for information thatlinks plant-based foods with their small moleculecomponents and human disease phenotypes. Nu-triChem contains text-mined data for 18478 pairs of1772 plant-based foods and 7898 phytochemicals,and 6242 pairs of 1066 plant-based foods and 751diseases. In addition......,there is currently no exhaustive resource on thehealth benefits associated to specific dietary inter-ventions, or a resource covering the broad molecu-lar content of food. Here we present the first releaseof NutriChem, available athttp://cbs.dtu.dk/services/NutriChem-1.0, a database generated by text miningof 21...

Comb-e-Chem: an e-science research project

OpenAIRE

Frey, Jeremy G.

2003-01-01

The background to the Comb-e-Chem e-Science pilot project funded under the UK -Science Programme is presented and the areas being addresses within chemistry and more specifically combinatorial chemistry are disucssed. The ways in which the ideas underlying the application of computer technology can improve the production, analysis and dissemination of chemical information and knowledge in a collaborative environment are discussed.

New developments on ChemCam laser transmitter and potential applications for other planetology programs

Science.gov (United States)

Faure, Benoît; Durand, Eric; Maurice, Sylvestre; Bruneau, Didier; Montmessin, Franck

2017-11-01

ChemCam is a LIBS Instrument mounted on the MSL 2011 NASA mission. The laser transmitter of this Instrument has been developed by the French society Thales Optronique (former Thales Laser) with a strong technical support from CNES. The paper will first rapidly present the performance of this laser and will then describe the postChemCam developments realized on and around this laser for new planetology programs.

A CNES remote operations center for the MSL ChemCam instrument

Energy Technology Data Exchange (ETDEWEB)

Wiens, Roger C [Los Alamos National Laboratory; Lafaille, Vivian [CNES; Lorgny, Eric [CNES; Baroukh, Julien [CNES; Gaboriaud, Alain [CNES; Saccoccio, Muriel [CNES; Perez, Rene [CNES; Gasnault, Olivier [CNRS/CESR; Maurice, Sylvestre [CNRS/CESR; Blaney, Diana [JPL

2010-01-01

For the first time, a CNES remote operations center in Toulouse will be involved in the tactical operations of a Martian rover in order to operate the ChemCam science instrument in the framework of the NASA MSL (Mars Science Laboratory) mission in 2012. CNES/CESR and LANL have developed and delivered to JPL the ChemCam (Chemistry Camera) instrument located on the top of mast and in the body of the rover. This instrument incorporates a Laser-Induced Breakdown Spectrometer (LIBS) and a Remote Micro-Imager (RMI) for determining elemental compositions of rock targets or soil samples at remote distances from the rover (2-7 m). An agreement has been achieved for operating ChemCam, alternatively, from Toulouse (FR) and Los Alamos (NM, USA), through the JPL ground data system in Pasadena (CA, USA) for a complete Martian year (2 years on Earth). After a brief overview of the MSL mission, this paper presents the instrument, the mission operational system and JPL organization requirements for the scientific investigators (PI and Co-Is). This paper emphasizes innovations applied on the ground segment components and on the operational approach to satisfy the requirements and constraints due to these shared and distributed operations over the world.

Self-assembly of azobenzene based side-chain liquid crystalline ...

Indian Academy of Sciences (India)

. Grimsdale A C and Müllen K 2005 Angew. Chem. Int. Ed. 44 5592. 20. Serpe M J and Craig S L 2007 Langmuir 23 1626. 21. Delphia Shalini Rosalyn P, Senthil S, Kannan P, Vinitha. G and Ramalingam A 2007 J. Phys. Chem. Solids 68. 1812.

Cage Compounds as Potential Energetic Oxidizers: A Theoretical Study of a Cage Isomer of N2O3

Science.gov (United States)

2014-07-01

Laboratory. References [1] P. W. M. Jacobs, H. M. Whitehead, Decomposition and Combustion of Ammonium Perchlorate, Chem. Rev., 1969, 69 551- 590 . [2...and Symmetric Dinitrogen Trioxide in Nitric-Oxide Matrices by Raman and Infrared- Spectroscopy, J. Phys. Chem. 1983, 87, 1113- 1120. [14] a) X. Wang

CHEM2D-OPP: A new linearized gas-phase ozone photochemistry parameterization for high-altitude NWP and climate models

Directory of Open Access Journals (Sweden)

J. P. McCormack

2006-01-01

Full Text Available The new CHEM2D-Ozone Photochemistry Parameterization (CHEM2D-OPP for high-altitude numerical weather prediction (NWP systems and climate models specifies the net ozone photochemical tendency and its sensitivity to changes in ozone mixing ratio, temperature and overhead ozone column based on calculations from the CHEM2D interactive middle atmospheric photochemical transport model. We evaluate CHEM2D-OPP performance using both short-term (6-day and long-term (1-year stratospheric ozone simulations with the prototype high-altitude NOGAPS-ALPHA forecast model. An inter-comparison of NOGAPS-ALPHA 6-day ozone hindcasts for 7 February 2005 with ozone photochemistry parameterizations currently used in operational NWP systems shows that CHEM2D-OPP yields the best overall agreement with both individual Aura Microwave Limb Sounder ozone profile measurements and independent hemispheric (10°–90° N ozone analysis fields. A 1-year free-running NOGAPS-ALPHA simulation using CHEM2D-OPP produces a realistic seasonal cycle in zonal mean ozone throughout the stratosphere. We find that the combination of a model cold temperature bias at high latitudes in winter and a warm bias in the CHEM2D-OPP temperature climatology can degrade the performance of the linearized ozone photochemistry parameterization over seasonal time scales despite the fact that the parameterized temperature dependence is weak in these regions.

ChemNet: A Transferable and Generalizable Deep Neural Network for Small-Molecule Property Prediction

Energy Technology Data Exchange (ETDEWEB)

Goh, Garrett B.; Siegel, Charles M.; Vishnu, Abhinav; Hodas, Nathan O.

2017-12-08

With access to large datasets, deep neural networks through representation learning have been able to identify patterns from raw data, achieving human-level accuracy in image and speech recognition tasks. However, in chemistry, availability of large standardized and labelled datasets is scarce, and with a multitude of chemical properties of interest, chemical data is inherently small and fragmented. In this work, we explore transfer learning techniques in conjunction with the existing Chemception CNN model, to create a transferable and generalizable deep neural network for small-molecule property prediction. Our latest model, ChemNet learns in a semi-supervised manner from inexpensive labels computed from the ChEMBL database. When fine-tuned to the Tox21, HIV and FreeSolv dataset, which are 3 separate chemical tasks that ChemNet was not originally trained on, we demonstrate that ChemNet exceeds the performance of existing Chemception models, contemporary MLP models that trains on molecular fingerprints, and it matches the performance of the ConvGraph algorithm, the current state-of-the-art. Furthermore, as ChemNet has been pre-trained on a large diverse chemical database, it can be used as a universal “plug-and-play” deep neural network, which accelerates the deployment of deep neural networks for the prediction of novel small-molecule chemical properties.

Optimal control of open quantum systems: a combined surrogate hamiltonian optimal control theory approach applied to photochemistry on surfaces.

Science.gov (United States)

Asplund, Erik; Klüner, Thorsten

2012-03-28

In this paper, control of open quantum systems with emphasis on the control of surface photochemical reactions is presented. A quantum system in a condensed phase undergoes strong dissipative processes. From a theoretical viewpoint, it is important to model such processes in a rigorous way. In this work, the description of open quantum systems is realized within the surrogate hamiltonian approach [R. Baer and R. Kosloff, J. Chem. Phys. 106, 8862 (1997)]. An efficient and accurate method to find control fields is optimal control theory (OCT) [W. Zhu, J. Botina, and H. Rabitz, J. Chem. Phys. 108, 1953 (1998); Y. Ohtsuki, G. Turinici, and H. Rabitz, J. Chem. Phys. 120, 5509 (2004)]. To gain control of open quantum systems, the surrogate hamiltonian approach and OCT, with time-dependent targets, are combined. Three open quantum systems are investigated by the combined method, a harmonic oscillator immersed in an ohmic bath, CO adsorbed on a platinum surface, and NO adsorbed on a nickel oxide surface. Throughout this paper, atomic units, i.e., ℏ = m(e) = e = a(0) = 1, have been used unless otherwise stated.

Opportunity's View After Long Drive on Sol 1770

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this full-circle view of the rover's surroundings just after driving 104 meters (341 feet) on the 1,770th Martian day, or sol, of Opportunity's surface mission (January 15, 2009). Tracks from the drive extend northward across dark-toned sand ripples and light-toned patches of exposed bedrock in the Meridiani Planum region of Mars. For scale, the distance between the parallel wheel tracks is about 1 meter (about 40 inches). Prior to the Sol 1770 drive, Opportunity had driven less than a meter since Sol 1713 (November 17, 2008), while it used the tools on its robotic arm first to examine a meteorite called 'Santorini' during weeks of restricted communication while the sun was nearly in line between Mars and Earth, then to examine bedrock and soil targets near Santorini. The rover's position after the Sol 1770 drive was about 1.1 kilometer (two-thirds of a mile) south southwest of Victoria Crater. Cumulative odometry was 13.72 kilometers (8.53 miles) since landing in January 2004, including 1.94 kilometers (1.21 miles) since climbing out of Victoria Crater on the west side of the crater on Sol 1634 (August 28, 2008). This view is presented as a cylindrical projection with geometric seam correction.

Automation and semantics: the CombeChem experience

OpenAIRE

Frey, Jeremy G.

2004-01-01

Some of the experiences of the CombeChem e-Science project in relation to both automation and the need for semantics in combining modern computer science techniques and chemistry are discussed. In particular the aspects of the smart laboratory, large scale data handling and the way this impacts on the necessary database technology are discussed. In addition some of the ways in which the grid can enable greater user interaction with services such as the National Crystallography Service and imp...

Comment on 'Asymptotic form of the Kohn-Sham correlation potential'

International Nuclear Information System (INIS)

Holas, A.

2008-01-01

For finite systems that have the energetically highest-occupied molecular orbital (HOMO) with an asymptotic nodal surface, Joubert demonstrated recently [Phys. Rev. A 76, 012501 (2007)] strongly anisotropic behavior (in the asymptotic large-r region) of the exact correlation potential of density-functional theory. As is shown by us, this result is a direct and simple consequence of the strong anisotropy of the exact exchange potential obtained by Della Sala and Goerling [Phys. Rev. Lett. 89, 033003 (2002); Della Sala and GoerlingJ. Chem. Phys. 116, 5374 (2002)] and the assumption about the asymptotic isotropy of the Kohn-Sham (KS) potential (based on the investigation of Almbladh and von Barth [Phys. Rev. B 31, 3231 (1985)] for atoms). Joubert's result remains a hypothesis only, because the last assumption is in contradiction with the asymptotic strong anisotropy of the KS potential for systems with asymptotic nodal surface of the HOMO, demonstrated by Wu, Ayers, and Yang [J. Chem. Phys. 119, 2978 (2003)]. The correlation potential in the asymptotic region, stemming from their results, is given

Benchmarking Ligand-Based Virtual High-Throughput Screening with the PubChem Database

Directory of Open Access Journals (Sweden)

Mariusz Butkiewicz

2013-01-01

Full Text Available With the rapidly increasing availability of High-Throughput Screening (HTS data in the public domain, such as the PubChem database, methods for ligand-based computer-aided drug discovery (LB-CADD have the potential to accelerate and reduce the cost of probe development and drug discovery efforts in academia. We assemble nine data sets from realistic HTS campaigns representing major families of drug target proteins for benchmarking LB-CADD methods. Each data set is public domain through PubChem and carefully collated through confirmation screens validating active compounds. These data sets provide the foundation for benchmarking a new cheminformatics framework BCL::ChemInfo, which is freely available for non-commercial use. Quantitative structure activity relationship (QSAR models are built using Artificial Neural Networks (ANNs, Support Vector Machines (SVMs, Decision Trees (DTs, and Kohonen networks (KNs. Problem-specific descriptor optimization protocols are assessed including Sequential Feature Forward Selection (SFFS and various information content measures. Measures of predictive power and confidence are evaluated through cross-validation, and a consensus prediction scheme is tested that combines orthogonal machine learning algorithms into a single predictor. Enrichments ranging from 15 to 101 for a TPR cutoff of 25% are observed.

Structure and intermolecular vibrations of 7-azaindole-water 2:1 ...

Indian Academy of Sciences (India)

Crespo-Hernández C E, Cohen B, Hare P M and Kohler. B 2004 Chem. Rev. 104 1977. 37. Löwdin P D 1966 Adv. Quant. Chem. 2 213. 38. Folmer D E, Poth L, Wisniewski E S and Castleman Jr. A W 1998 Chem. Phys. Lett. 287 1. 39. Folmer D E, Wisniewski E S, Hurley S M and Castleman. Jr A W 1999 Proc. Natl. Acad.

Strength of interactions between immobilized dye molecules and sol-gel matrices.

Science.gov (United States)

Ismail, Fanya; Schoenleber, Monika; Mansour, Rolan; Bastani, Behnam; Fielden, Peter; Goddard, Nicholas J

2011-02-21

In this paper we present a new theory to re-examine the immobilization technique of dye doped sol-gel films, define the strength and types of possible bonds between the immobilized molecule and sol-gel glass, and show that the immobilized molecule is not free inside the pores as was previously thought. Immobilizing three different pH sensitive dyes with different size and functional groups inside the same sol-gel films revealed important information about the nature of the interaction between the doped molecule and the sol-gel matrix. The samples were characterized by means of ultraviolet-visible spectrophotometer (UV-VIS), thermal gravimetric analysis (TGA), mercury porosimetry (MP), nuclear magnetic resonance spectroscopy ((29)Si NMR) and field-emission environmental scanning electron microscopy (ESEM-FEG). It was found that the doped molecule itself has a great effect on the strength and types of the bonds. A number of factors were identified, such as number and types of the functional groups, overall charge, size, pK(a) and number of the silanol groups which surround the immobilized molecule. These results were confirmed by the successful immobilization of bromocresol green (BCG) after a completely polymerized sol-gel was made. The sol-gel consisted of 50% tetraethoxysilane (TEOS) and 50% methyltriethoxysilane (MTEOS) (w/w). Moreover, the effect of the immobilized molecule on the structure of the sol-gel was studied by means of a leaky waveguide (LW) mode for doped films made before and after polymerization of the sol-gel.

Slow Release of Plant Volatiles Using Sol-Gel Dispensers.

Science.gov (United States)

Bian, L; Sun, X L; Cai, X M; Chen, Z M

2014-12-01

The black citrus aphid, also known as the tea aphid, (Toxoptera aurantii Boyer) attacks economically important crops, including tea (Camellia sinensis (L.) O. Kuntze). In the current study, silica sol-gel formulations were screened to find one that could carry and release C. sinensis plant volatiles to lure black citrus aphids in a greenhouse. The common plant volatile trans-2-hexen-1-al was used as a model molecule to screen for suitable sol-gel formulations. A zNose (Electronic Sensor Technology, Newbury Park, CA) transportable gas chromatograph was used to continuously monitor the volatile emissions. A sol-gel formulation containing tetramethyl orthosilicate and methyltrimethoxysilane in an 8:2 (vol:vol) ratio was selected to develop a slow-release dispenser. The half-life of trans-2-hexen-1-al in the sol-gel dispenser increased slightly with the volume of this compound in the dispenser. Ten different volatiles were tested in the sol-gel dispenser. Alcohols of 6-10 carbons had the longest half-lives (3.01-3.77 d), while esters of 6-12 carbons had the shortest (1.53-2.28 d). Release of these volatiles from the dispensers could not be detected by the zNose after 16 d (cis-3-hexenyl acetate) to 26 d (3,7-dimethylocta-1,6-dien-3-ol). In greenhouse experiments, trans-2-hexen-1-al and cis-3-hexen-1-ol released from the sol-gel dispensers attracted aphids for ≍17 d, and release of these volatiles could not be detected by the zNose after ≍24 d. The sol-gel dispensers performed adequately for the slow release of plant volatiles to trap aphids in the greenhouse. © 2014 Entomological Society of America.

Sol-gel encapsulation for controlled drug release and biosensing

Science.gov (United States)

Fang, Jonathan

The main focus of this dissertation is to investigate the use of sol-gel encapsulation of biomolecules for controlled drug release and biosensing. Controlled drug release has advantages over conventional therapies in that it maintains a constant, therapeutic drug level in the body for prolonged periods of time. The anti-hypertensive drug Captopril was encapsulated in sol-gel materials of various forms, such as silica xerogels and nanoparticles. The primary objective was to show that sol-gel silica materials are promising drug carriers for controlled release by releasing Captopril at a release rate that is within a therapeutic range. We were able to demonstrate desired release for over a week from Captopril-doped silica xerogels and overall release from Captopril-doped silica nanoparticles. As an aside, the antibiotic Vancomycin was also encapsulated in these porous silica nanoparticles and desired release was obtained for several days in-vitro. The second part of the dissertation focuses on immobilizing antibodies and proteins in sol-gel to detect various analytes, such as hormones and amino acids. Sol-gel competitive immunoassays on antibody-doped silica xerogels were used for hormone detection. Calibration for insulin and C-peptide in standard solutions was obtained in the nM range. In addition, NASA-Ames is also interested in developing a reagentless biosensor using bacterial periplasmic binding proteins (bPBPs) to detect specific biomarkers, such as amino acids and phosphate. These bPBPs were doubly labeled with two different fluorophores and encapsulated in silica xerogels. Ligand-binding experiments were performed on the bPBPs in solution and in sol-gel. Ligand-binding was monitored by fluorescence resonance energy transfer (FRET) between the two fluorophores on the bPBP. Titration data show that one bPBP has retained its ligand-binding properties in sol-gel.

Pemodelan Desain Sol Sepatu dengan Inovasi Penambahan Wave Spring

Directory of Open Access Journals (Sweden)

Redyarsa Dharma Bintara

2015-07-01

Full Text Available Desain sepatu sport berkembang pesat dengan tujuan mengurangi cedera dan meningkatkankenyamanan pengguna. Pengurangan cedera dilakukan dengan cara memperbesar energi yangdiserap dari beban akibat pengguna berlari atau melompat. Pada penelitian ini dilakukanpenambahan wave spring yang digunakan sebagai mekanisme penyerap beban.Pemodelandilakukan pada sol sepatu dengan menggunakan bantuan software finite element method (FEMAnsys 14.5 Academic. Model awal dilakukan untuk mengetahui batas deformasi sol sepatu yangakan dimanfaatkan sebagai input model berikutnya yaitu model dengan diberikan inovasipenambahan wave spring. Analisa difokuskan pada sol sepatu bagian belakang (tumit kaki.Darihasil simulasi, didapatkan bahwa penyerapan energi sol sepatu dengan penambahan wave springlebih besar daripada penyerapan energi sol sepatu tanpa penambahan wave spring, sehinggapenambahan wave spring memungkinkan untuk diaplikasikan pada sol sepatu sport.Kata kunci: Penyerapan energi, wave spring, sol sepatu. Sport shoe design had been developed rapidly with the purpose to reduce injuries and increaseuser comfort. Reduction of injury is done by enlarging the energy absorbed from the user running orjumping load. In this study, the addition of the wave spring is used as the load absorbingmechanism. The shoes sole is modeled by using finite element method (FEM software Ansys 14.5Academic. Initial model was conducted to determine the deformation boundary in soles which willbe used as input to the next model for the wave spring addition innovation. Analysis focused onshoe sole on heel foot. From the simulation results, it was found that the energy absorption shoessoles with the addition of the wave spring is greater than the energy absorption soles without theaddition of wave spring. It can be concluded that the addition of a spring wave can be applied to thesoles of sports shoes.Keywords: Energy absorb, wave spring, shoe sole, deformation boundary

Time for a Change; Spirit's View on Sol 1843 (Polar)

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Spirit used its navigation camera to take the images that have been combined into this full-circle view of the rover's surroundings during the 1,843rd Martian day, or sol, of Spirit's surface mission (March 10, 2009). South is in the middle. North is at both ends. This view is presented as a polar projection with geometric seam correction. North is at the top. The rover had driven 36 centimeters downhill earlier on Sol 1854, but had not been able to get free of ruts in soft material that had become an obstacle to getting around the northeastern corner of the low plateau called 'Home Plate.' The Sol 1854 drive, following two others in the preceding four sols that also achieved little progress in the soft ground, prompted the rover team to switch to a plan of getting around Home Plate counterclockwise, instead of clockwise. The drive direction in subsequent sols was westward past the northern edge of Home Plate.

Time for a Change; Spirit's View on Sol 1843 (Vertical)

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Spirit used its navigation camera to take the images that have been combined into this full-circle view of the rover's surroundings during the 1,843rd Martian day, or sol, of Spirit's surface mission (March 10, 2009). South is in the middle. North is at both ends. This view is presented as a vertical projection with geometric seam correction. North is at the top. The rover had driven 36 centimeters downhill earlier on Sol 1854, but had not been able to get free of ruts in soft material that had become an obstacle to getting around the northeastern corner of the low plateau called 'Home Plate.' The Sol 1854 drive, following two others in the preceding four sols that also achieved little progress in the soft ground, prompted the rover team to switch to a plan of getting around Home Plate counterclockwise, instead of clockwise. The drive direction in subsequent sols was westward past the northern edge of Home Plate.

Water-based sol-gel synthesis of hydroxyapatite: process development.

Science.gov (United States)

Liu, D M; Troczynski, T; Tseng, W J

2001-07-01

Hydroxyapatite (HA) ceramics were synthesized using a sol-gel route with triethyl phosphite and calcium nitrate as phosphorus and calcium precursors, respectively. Two solvents, water and anhydrous ethanol, were used as diluting media for HA sol preparation. The sols were stable and no gelling occurred in ambient environment for over 5 days. The sols became a white gel only after removal of the solvents at 60 degrees C. X-ray diffraction showed that apatitic structure first appeared at a temperature as low as 350 degrees C. The crystal size and the HA content in both gels increase with increasing calcination temperature. The type of initial diluting media (i.e., water vs. anhydrous ethanol) did not affect the microstructural evolution and crystallinity of the resulting HA ceramic. The ethanol-based sol dip-coated onto a Ti substrate, followed by calcination at 450 degrees C, was found to be porous with pore size ranging from 0.3 to 1 microm. This morphology is beneficial to the circulation of physiological fluid when the coating is used for biomedical applications. The satisfactory adhesion between the coating and substrate suggests its suitability for load-bearing uses.

Production of continuous mullite fiber via sol-gel processing

Science.gov (United States)

Tucker, Dennis S.; Sparks, J. Scott; Esker, David C.

1990-01-01

The development of a continuous ceramic fiber which could be used in rocket engine and rocket boosters applications was investigated at the Marshall Space Flight Center. Methods of ceramic fiber production such as melt spinning, chemical vapor deposition, and precursor polymeric fiber decomposition are discussed and compared with sol-gel processing. The production of ceramics via the sol-gel method consists of two steps, hydrolysis and polycondensation, to form the preceramic, followed by consolidation into the glass or ceramic structure. The advantages of the sol-gel method include better homogeneity and purity, lower preparation temperature, and the ability to form unique compositions. The disadvantages are the high cost of raw materials, large shrinkage during drying and firing which can lead to cracks, and long processing times. Preparation procedures for aluminosilicate sol-gel and for continuous mullite fibers are described.

Ultrasound-assisted sol-gel synthesis of ZrO2.

Science.gov (United States)

Guel, Marlene Lariza Andrade; Jiménez, Lourdes Díaz; Hernández, Dora Alicia Cortés

2017-03-01

Synthesis of tetragonal ZrO 2 by both conventional sol-gel and ultrasound-assisted sol-gel methods and using a non-ionic surfactant Tween-20, was performed. A porous microstructure composed of nanometric particles was observed. Tetragonal ZrO 2 was obtained using a low heat treatment temperature of powders, 500°C by both methods. A higher crystallinity and a shorter reaction time were observed when ultrasound was used in the sol-gel method due to the cavitation phenomenon. Copyright © 2016 Elsevier B.V. All rights reserved.

Ceramic protective coatings applied by sol-gel or electrophoresis

International Nuclear Information System (INIS)

Stoch, A.

1993-01-01

Sol-gel and electrophoresis are the complementary techniques which may be used for obtaining the ceramic coatings. The composition of such a coatings depends on the composition of electrophoresis bath or sol solution. Thermal treatment is used for densifying the coating and promoting the adherence of coating to the substrate. In presented work silica, silica-alumina or alumina coatings are applied by sol-gel dip coating procedure on steel, aluminium or ceramic substrates. Electrophoresis is employed for obtaining zirconia, alumina or hydroxyapatite coatings on stainless steel. (author). 7 refs

Effects on Student Achievement in General Chemistry Following Participation in an Online Preparatory Course. ChemPrep, a Voluntary, Self-Paced, Online Introduction to Chemistry

Science.gov (United States)

Botch, Beatrice; Day, Roberta; Vining, William; Stewart, Barbara; Rath, Kenneth; Peterfreund, Alan; Hart, David

2007-03-01

ChemPrep was developed to be a stand-alone preparatory short-course to help students succeed in general chemistry. It is Web-based and delivered using the OWL system. Students reported that the ChemPrep materials (short information pages, parameterized questions with detailed feedback, tutorials, and answers to questions through the OWL message system) permitted them to work independently without the need for textbook or lecture. On average, students who completed ChemPrep had higher grades in the subsequent GenChem, Nursing, and Honors chemistry courses, with a greater percentage achieving a grade of C- or higher. Participation in ChemPrep was voluntary, and more women than men responded. Students in the Honors course enrolled in ChemPrep in higher percentages than students in GenChem and Nursing. SAT and departmental math placement exam scores were used as proxy measures of prior achievement and ability. Based on these, Honors chemistry ChemPrep users were on par with their peers but performed better in the course than non-users. In GenChem and Nursing chemistry courses, ChemPrep helped students of high prior achievement and ability perform better than their achievement scores would predict. Weaker or less motivated students did not respond to the voluntary offerings of ChemPrep in the same numbers as stronger or more motivated students, and we are seeking alternate ways to reach this population.

Opportunity's View After Drive on Sol 1806

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this full-circle view of the rover's surroundings just after driving 60.86 meters (200 feet) on the 1,806th Martian day, or sol, of Opportunity's surface mission (Feb. 21, 2009). North is at the center; south at both ends. Tracks from the drive extend northward across dark-toned sand ripples and light-toned patches of exposed bedrock in the Meridiani Planum region of Mars. For scale, the distance between the parallel wheel tracks is about 1 meter (about 40 inches). Engineers designed the Sol 1806 drive to be driven backwards as a strategy to redistribute lubricant in the rovers wheels. The right-front wheel had been showing signs of increased friction. The rover's position after the Sol 1806 drive was about 2 kilometer (1.2 miles) south southwest of Victoria Crater. Cumulative odometry was 14.74 kilometers (9.16 miles) since landing in January 2004, including 2.96 kilometers (1.84 miles) since climbing out of Victoria Crater on the west side of the crater on Sol 1634 (August 28, 2008). This view is presented as a cylindrical projection with geometric seam correction.

Opportunity's Surroundings on Sol 1798

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this 180-degree view of the rover's surroundings during the 1,798th Martian day, or sol, of Opportunity's surface mission (Feb. 13, 2009). North is on top. The rover had driven 111 meters (364 feet) southward on the preceding sol. Tracks from that drive recede northward in this view. For scale, the distance between the parallel wheel tracks is about 1 meter (about 40 inches). The terrain in this portion of Mars' Meridiani Planum region includes dark-toned sand ripples and lighter-toned bedrock. This view is presented as a cylindrical projection with geometric seam correction.

Investigation of ZPE and temperature effects on the Eley-Rideal recombination of hydrogen atoms on graphene using a multidimensional graphene-H-H potential

Science.gov (United States)

Sizun, M.; Bachellerie, D.; Aguillon, F.; Sidis, V.

2010-09-01

We study the Eley-Rideal recombination of H atoms on graphene under the physical conditions of the interstellar medium. Effects of the ZPE motions of the chemisorbed H atom and of the graphene thermal motions are investigated. Classical molecular dynamics calculations undertaken with the multidimensional potential of Bachellerie et al. [Phys. Chem. Chem. Phys. 11 (2009) 2715] are reported. The ZPE effects are the strongest. The closer the collision energy is to the classical reaction threshold the more sizeable the effects. The quantum reaction cross section is also estimated below and above the classical threshold using a capture model.

Rotational Spectroscopy Unveils Eleven Conformers of Adrenaline

Science.gov (United States)

Cabezas, C.; Cortijo, V.; Mata, S.; Lopez, J. C.; Alonso, J. L.

2013-06-01

Recent improvements in our LA-MB-FTMW instrumentation have allowed the characterization of eleven and eight conformers for the neurotransmitters adrenaline and noradrenaline respectively. The observation of this rich conformational behavior is in accordance with the recent observation of seven conformers for dopamine and in sharp contrast with the conformational reduction proposed for catecholamines. C. Cabezas, I. Peña, J. C. López, J. L. Alonso J. Phys. Chem. Lett. 2013, 4, 486. H. Mitsuda, M. Miyazaki, I. B. Nielsen, P. Carcabal,C. Dedonder, C. Jouvet, S. Ishiuchi, M. Fujii J. Phys. Chem. Lett. 2010, 1, 1130.

Neutron detector based on lithiated sol-gel glass

CERN Document Server

Wallace, S; Miller, L F; Dai, S

2002-01-01

A neutron detector technology is demonstrated based on sup 6 Li/ sup 1 sup 0 B doped sol-gel glass. The detector is a sol-gel glass film coated silicon surface barrier detector (SBD). The ionized charged particles from (n, alpha) reactions in the sol-gel film enter the SBD and are counted. Data showing that gamma-ray pulse amplitudes interfere with identifying charged particles that exit the film layer with energies below the gamma-ray energy is presented. Experiments were performed showing the effect of sup 1 sup 3 sup 7 Cs and sup 6 sup 0 Co gamma rays on the SBD detector. The reaction product energies of the triton and alpha particles from sup 6 Li are significantly greater than the energies of the Compton electrons from high-energy gamma rays, allowing the measurement of neutrons in a high gamma background. The sol-gel radiation detection technology may be applicable to the characterization of transuranic waste, spent nuclear fuel and to the monitoring of stored plutonium.

‘PhysTrack’: a Matlab based environment for video tracking of kinematics in the physics laboratory

Science.gov (United States)

Umar Hassan, Muhammad; Sabieh Anwar, Muhammad

2017-07-01

In the past two decades, several computer software tools have been developed to investigate the motion of moving bodies in physics laboratories. In this article we report a Matlab based video tracking library, PhysTrack, primarily designed to investigate kinematics. We compare PhysTrack with other commonly available video tracking tools and outline its salient features. The general methodology of the whole video tracking process is described with a step by step explanation of several functionalities. Furthermore, results of some real physics experiments are also provided to demonstrate the working of the automated video tracking, data extraction, data analysis and presentation tools that come with this development environment. We believe that PhysTrack will be valuable for the large community of physics teachers and students already employing Matlab.

Sol-gel derived zinc oxide films alloyed with cobalt and aluminium

International Nuclear Information System (INIS)

Sharma, Mamta; Mehra, R.M.

2010-01-01

ZnO films codoped with 5 at.% Co and 1 at.% Al were prepared by sol-gel technique on corning glass and silicon substrates with precursor sols of different pH values. The pH was varied from 5.4 to 11 by adding varying amounts of monoethanolamine to the sol. Since pH plays an important role in controlling the properties of films, we discuss in detail the effect of pH value on the structural, morphological and optical properties of the grown films. X-ray diffraction and atomic force microscopy images reveal that the size of crystallites increases with pH of the sol. The variation of pH in the reaction system influences the density of homogeneous nucleation and the crystal growth along the c-axis. High quality Co and Al codoped ZnO films annealed at 600 o C have been obtained using a sol with pH = 9. These sol-gel derived films find their suitability to be used as dilute magnetic semiconductors.

Sol-gel derived zinc oxide films alloyed with cobalt and aluminium

Energy Technology Data Exchange (ETDEWEB)

Sharma, Mamta [Department of Electronic Science, University of Delhi South Campus, Benito Juarez Road, New Delhi 110 021 (India); Mehra, R.M., E-mail: rammehra2003@yahoo.co [Department of Electronic Science, University of Delhi South Campus, Benito Juarez Road, New Delhi 110 021 (India)

2010-05-03

ZnO films codoped with 5 at.% Co and 1 at.% Al were prepared by sol-gel technique on corning glass and silicon substrates with precursor sols of different pH values. The pH was varied from 5.4 to 11 by adding varying amounts of monoethanolamine to the sol. Since pH plays an important role in controlling the properties of films, we discuss in detail the effect of pH value on the structural, morphological and optical properties of the grown films. X-ray diffraction and atomic force microscopy images reveal that the size of crystallites increases with pH of the sol. The variation of pH in the reaction system influences the density of homogeneous nucleation and the crystal growth along the c-axis. High quality Co and Al codoped ZnO films annealed at 600 {sup o}C have been obtained using a sol with pH = 9. These sol-gel derived films find their suitability to be used as dilute magnetic semiconductors.

Studies on electron transfer reactions: Reduction of heteropoly 10 ...

Indian Academy of Sciences (India)

Administrator

, Amat E, Genestar C and Palou J 1987 J. Radioanalytical and Nuclear Chem. 116 459. 9. Martin J F and Spence J T 1970 J. Phys. Chem. 74. 3589. 10. Ayoko G A and Olatunji M A 1983 Polyhedron 2. 577. 11. Sun J and Stanbury D M 2002 J.

Sol-Gel Chemistry for Carbon Dots.

Science.gov (United States)

Malfatti, Luca; Innocenzi, Plinio

2018-03-14

Carbon dots are an emerging class of carbon-based nanostructures produced by low-cost raw materials which exhibit a widely-tunable photoluminescence and a high quantum yield. The potential of these nanomaterials as a substitute of semiconductor quantum dots in optoelectronics and biomedicine is very high, however they need a customized chemistry to be integrated in host-guest systems or functionalized in core-shell structures. This review is focused on recent advances of the sol-gel chemistry applied to the C-dots technology. The surface modification, the fine tailoring of the chemical composition and the embedding into a complex nanostructured material are the main targets of combining sol-gel processing with C-dots chemistry. In addition, the synergistic effect of the sol-gel precursor combined with the C-dots contribute to modify the intrinsic chemo-physical properties of the dots, empowering the emission efficiency or enabling the tuning of the photoluminescence over a wide range of the visible spectrum. © 2018 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Opportunity's Surroundings on Sol 1687 (Stereo)

Science.gov (United States)

2009-01-01

[figure removed for brevity, see original site] Left-eye view of a color stereo pair for PIA11739 [figure removed for brevity, see original site] Right-eye view of a color stereo pair for PIA11739 NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this stereo, 360-degree view of the rover's surroundings on the 1,687th Martian day, or sol, of its surface mission (Oct. 22, 2008). The view appears three-dimensional when viewed through red-blue glasses. Opportunity had driven 133 meters (436 feet) that sol, crossing sand ripples up to about 10 centimeters (4 inches) tall. The tracks visible in the foreground are in the east-northeast direction. Opportunity's position on Sol 1687 was about 300 meters southwest of Victoria Crater. The rover was beginning a long trek toward a much larger crater, Endeavour, about 12 kilometers (7 miles) to the southeast. This panorama combines right-eye and left-eye views presented as cylindrical-perspective projections with geometric seam correction.

Sol-gel growth of vanadium dioxide

International Nuclear Information System (INIS)

Speck, K.R.

1990-01-01

This thesis examines the chemical reactivity of vanadium (IV) tetrakis(t-butoxide) as a precursor for the sol-gel synthesis of vanadium dioxide. Hydrolysis and condensation of the alkoxide was studied by FTIR spectroscopy. Chemical modification of the vanadium tetraalkoxide by alcohol interchange was studied using 51 V NMR and FTIR. Vanadium dioxide thin films and powders were made from vanadium tetrakis(t-butoxide) by standard sol-gel techniques. Post-deposition heating under nitrogen was necessary to transform amorphous gels into vanadium dioxide. Crystallization of films and powders was studied by FTIR, DSC, TGA, and XRD. Gel-derived vanadium dioxide films undergo a reversible semiconductor-to-metal phase transition near 68C, exhibiting characteristic resistive and spectral changes. The electrical resistance decreased by two to three orders of magnitude and the infrared transmission sharply dropped as the material was cycled through this thermally induced phase transition. The sol-gel method was also used to make doped vanadium dioxide films. Films were doped with tungsten and molybdenum ions to effectively lower the temperature at which the transition occurs

Comment on “Theoretical analysis of high-field transport in graphene on a substrate” [J. Appl. Phys. 116, 034507 (2014)

International Nuclear Information System (INIS)

Tan, Michael L. P.; Arora, Vijay K.

2014-01-01

In a recent article, Serov et al. [J. Appl. Phys. 116, 034507 (2014)] claim: “This study represents the first time that the high-field behavior in graphene on a substrate was investigated taking into account intrinsic graphene properties,” ignoring the most recent anisotropic distribution function [V. K. Arora et al., J. Appl. Phys. 112, 114330 (2012)] also published in J. Appl. Phys., targeting the same experimental data [V. E. Dorgan et al., Appl. Phys. Lett. 97, 082112 (2010)]. The claim of Serov et al. of being first is refuted and many shortcomings of the hydrodynamic model for a highly quantum and degenerate graphene nanolayer are pointed out

New Record Five-Wheel Drive, Spirit's Sol 1856 (Stereo)

Science.gov (United States)

2009-01-01

[figure removed for brevity, see original site] Left-eye view of a color stereo pair for PIA11962 [figure removed for brevity, see original site] Right-eye view of a color stereo pair for PIA11962 NASA's Mars Exploration Rover Spirit used its navigation camera to take the images that have been combined into this stereo, 180-degree view of the rover's surroundings during the 1,856th Martian day, or sol, of Spirit's surface mission (March 23, 2009). The center of the view is toward the west-southwest. This view combines images from the left-eye and right-eye sides of the navigation camera. It appears three-dimensional when viewed through red-blue glasses with the red lens on the left. The rover had driven 25.82 meters (84.7 feet) west-northwestward earlier on Sol 1856. This is the longest drive on Mars so far by a rover using only five wheels. Spirit lost the use of its right-front wheel in March 2006. Before Sol 1856, the farthest Spirit had covered in a single sol's five-wheel drive was 24.83 meters (81.5 feet), on Sol 1363 (Nov. 3, 2007). The Sol 1856 drive made progress on a route planned for taking Spirit around the western side of the low plateau called 'Home Plate.' A portion of the northwestern edge of Home Plate is prominent in the left quarter of this image, toward the south. This view is presented as a cylindrical-perspective projection with geometric seam correction.

Optical Sensors for Biomolecules Using Nanoporous Sol-Gel Materials

Science.gov (United States)

Fang, Jonathan; Zhou, Jing C.; Lan, Esther H.; Dunn, Bruce; Gillman, Patricia L.; Smith, Scott M.

2004-01-01

An important consideration for space missions to Mars is the ability to detect biosignatures. Solid-state sensing elements for optical detection of biological entities are possible using sol-gel based biologically active materials. We have used these materials as optical sensing elements in a variety of bioassays, including immunoassays and enzyme assays. By immobilizing an appropriate biomolecule in the sol-gel sensing element, we have successfully detected analytes such as amino acids and hormones. In the case of the amino acid glutamate, the enzyme glutamate dehydrogenase was the immobilized molecule, whereas in the case of the hormone cortisol, an anti-cortisol antibody was immobilized in the sensing element. In this previous work with immobilized enzymes and antibodies, excellent sensitivity and specificity were demonstrated in a variety of formats including bulk materials, thin films and fibers. We believe that the sol-gel approach is an attractive platform for bioastronautics sensing applications because of the ability to detect a wide range of entities such as amino acids, fatty acids, hopanes, porphyrins, etc. The sol-gel approach produces an optically transparent 3D silica matrix that forms around the biomolecule of interest, thus stabilizing its structure and functionality while allowing for optical detection. This encapsulation process protects the biomolecule and leads to a more "rugged" sensor. The nanoporous structure of the sol-gel matrix allows diffusion of small target molecules but keeps larger, biomolecules immobilized in the pores. We are currently developing these biologically active sol-gel materials into small portable devices for on-orbit cortisol detection

Environmentally benign sol-gel antifouling and foul-releasing coatings.

Science.gov (United States)

Detty, Michael R; Ciriminna, Rosaria; Bright, Frank V; Pagliaro, Mario

2014-02-18

Biofouling on ships and boats, characterized by aquatic bacteria and small organisms attaching to the hull, is an important global issue, since over 80000 tons of antifouling paint is used annually. This biofilm, which can form in as little as 48 hours depending on water temperature, increases drag on watercraft, which greatly reduces their fuel efficiency. In addition, biofouling can lead to microbially induced corrosion (MIC) due to H2S formed by the bacteria, especially sulfate-reducing bacteria. When the International Maritime Organization (IMO) international convention banned the use of effective but environmentally damaging coatings containing tributyl tin in 2008, the development of clean and effective antifouling systems became more important than ever. New nonbiocidal coatings are now in high demand. Scientists have developed new polymers, materials, and biocides, including new elastomeric coatings that they have obtained by improving the original silicone (polydimethylsiloxane) formulation patented in 1975. However, the high cost of silicones, especially of fluoropolymer-modified silicones, has generally prevented their large-scale diffusion. In 2009, traditional antifouling coatings using cuprous oxide formulated in copolymer paints still represented 95% of the global market volume of anti-fouling paints. The sol-gel nanochemistry approach to functional materials has emerged as an attractive candidate for creating low fouling surfaces due to the unique structure and properties of silica-based coatings and of hybrid inorganic-organic silicas in particular. Sol-gel formulations easily bind to all types of surfaces, such as steel, fiberglass, aluminum, and wood. In addition, they can cure at room temperature and form thin glassy coatings that are markedly different from thick silicone elastomeric foul-releasing coatings. Good to excellent performance against biofouling, low cure temperatures, enhanced and prolonged chemical and physical stability, ease of

Durable flame retardant finish for silk fabric using boron hybrid silica sol

Energy Technology Data Exchange (ETDEWEB)

Zhang, Qiang-hua; Gu, Jiali; Chen, Guo-qiang [National Engineering Laboratory for Modern Silk, Soochow University (China); Xing, Tie-ling, E-mail: xingtieling@suda.edu.cn [National Engineering Laboratory for Modern Silk, Soochow University (China); Jiangsu HuaJia Group (China)

2016-11-30

Highlights: • Highly homogeneous boron hybrid silica sol flame retardant system was prepared through sol-gel method. • The silk samples treated and cross-linked by this hybrid sol and BTCA solution showed a higher limiting oxygen index (LOI) more than 31.0% and a better washing durability for more than 30 times washing. • The smoke suppression, combustion performance and thermal stability properties of the treated samples have a significant improvement. - Abstract: A hybrid silica sol was prepared via sol gel method using tetraethoxysilane (TEOS) as a precursor and boric acid (H{sub 3}BO{sub 3}) as flame retardant additive and then applied to silk fabric. In order to endow silk fabric with durable flame retardancy, 1,2,3,4-butanetetracarboxylic acid (BTCA) was used as cross-linking agent for the sake of strong linkage formation between the hybrid silica sol and silk fabric. The FT-IR and XPS analysis demonstrated the Si-O-B formation in the sol system, as well as the linkage between the sol and silk after the treatment. The limiting oxygen index (LOI) and smoke density test indicated good flame retardancy and smoke suppression of the treated silk fabrics. The micro calorimeter combustion (MCC) test and thermo gravimetric (TG) analysis showed that the treated samples had less weight loss in the high temperature and lower heat release rate when burning. The washing durability evaluation results indicated that there was a distinct improvement for the silk samples treated with BTCA even after 30 times washing. In addition, the influence of the processing order of BTCA and silica sol treatment on the limiting oxygen index (LOI) of the finished silk fabric was also investigated. And the results demonstrated that the sample treated with BTCA first and then with the silica sol exhibited better LOI value (32.3%) than that of the sample by the conversed treatment order. Moreover the tensile property of treated samples was nearly unchanged, but the handle of sol treated

WRF-Chem Model Simulations of Arizona Dust Storms

Science.gov (United States)

Mohebbi, A.; Chang, H. I.; Hondula, D.

2017-12-01

The online Weather Research and Forecasting model with coupled chemistry module (WRF-Chem) is applied to simulate the transport, deposition and emission of the dust aerosols in an intense dust outbreak event that took place on July 5th, 2011 over Arizona. Goddard Chemistry Aerosol Radiation and Transport (GOCART), Air Force Weather Agency (AFWA), and University of Cologne (UoC) parameterization schemes for dust emission were evaluated. The model was found to simulate well the synoptic meteorological conditions also widely documented in previous studies. The chemistry module performance in reproducing the atmospheric desert dust load was evaluated using the horizontal field of the Aerosol Optical Depth (AOD) from Moderate Resolution Imaging Spectro (MODIS) radiometer Terra/Aqua and Aerosol Robotic Network (AERONET) satellites employing standard Dark Target (DT) and Deep Blue (DB) algorithms. To assess the temporal variability of the dust storm, Particulate Matter mass concentration data (PM10 and PM2.5) from Arizona Department of Environmental Quality (AZDEQ) ground-based air quality stations were used. The promising performance of WRF-Chem indicate that the model is capable of simulating the right timing and loading of a dust event in the planetary-boundary-layer (PBL) which can be used to forecast approaching severe dust events and to communicate an effective early warning.

Proyecto integral Marina del Sol S.A.

Directory of Open Access Journals (Sweden)

Alfredo Palacios Barra

2008-11-01

Full Text Available El megaproyecto Marina del Sol del Gran Concepción, se emplaza en el sector del canal Ifarle a espaldas del Aeropuerto Carriel Sur en la comuna de Talcahuano. Recientemente entró a funcionar el Casino Marina del Sol, el que está inscrito en el marco de los 15 proyectos autorizados en el 2006 por la Superintendencia de Juego que buscan promover el desarrollo de este sector a nivel del país.

Analysis of Cl…Cl and C–H…Cl intermolecular interactions ...

Indian Academy of Sciences (India)

Administrator

Rae A D and Desiraju G R 1993 J. Chem. Soc. Perkin. Trans. 2 2353. 7. Choudhury A R and Row T N G 2004 Cryst. Growth. Des. 4 47; Thalladi V R, Weiss H-C, Blдser D, Boese. R, Nangia A and Desiraju G R 1998 J. Am. Chem. Soc. 120 8702. 8. Chopra D, Cameron T S, Ferrara J D and Row T N G. 2006 J. Phys. Chem.

Asymmetric SOL Current in Vertically Displaced Plasma

Science.gov (United States)

Cabrera, J. D.; Navratil, G. A.; Hanson, J. M.

2017-10-01

Experiments at the DIII-D tokamak demonstrate a non-monotonic relationship between measured scrape-off layer (SOL) currents and vertical displacement event (VDE) rates with SOL currents becoming largely n=1 dominant as plasma is displaced by the plasma control system (PCS) at faster rates. The DIII-D PCS is used to displace the magnetic axis 10x slower than the intrinsic growth time of similar instabilities in lower single-null plasmas. Low order (n VDE instabilities observed when vertical control is disabled. Previous inquiry shows VDE asymmetry characterized by SOL current fraction and geometric parameters of tokamak plasmas. We note that, of plasmas displaced by the PCS, short displacement time scales near the limit of the PCS temporal control appear to result in larger n=1/n=2 asymmetries. Work supported under USDOE Cooperative Agreement DE-FC02-04ER54698 and DE-FG02-04ER54761.

Spirit Beside 'Home Plate,' Sol 1809

Science.gov (United States)

2009-01-01

NASA Mars Exploration Rover Spirit used its navigation camera to take the images assembled into this 120-degree view southward after a short drive during the 1,809th Martian day, or sol, of Spirit's mission on the surface of Mars (February 3, 2009). Spirit had driven about 2.6 meters (8.5 feet) that sol, continuing a clockwise route around a low plateau called 'Home Plate.' In this image, the rocks visible above the rovers' solar panels are on the slope at the northern edge of Home Plate. This view is presented as a cylindrical projection with geometric seam correction.

Optical sensing of HCl with phenol red doped sol-gels

International Nuclear Information System (INIS)

Wang Enju; Chow, Kwok-Fan; Wang Wenqun; Wong, Crystal; Yee, Cynthia; Persad, Alvin; Mann, Jonathan; Bocarsly, Andrew

2005-01-01

A dye doped sol-gel for the sensing of hydrochloric acid in solution and/or gaseous phase is described. The sol-gel is obtained by acidic hydrolysis of tetraethoxysilane (TEOS) and phenyltriethoxysilane (Ph-TriEOS) in the presence of phenol red (PR) and further spin-coating onto glass slides. The sensitive response is based on an increase of the absorption band at 510 nm of phenol red entrapped in the sol-gel casting when exposed to HCl solution or gas, due to protonation of the dye. The detection limit of the sol-gel response to moisturized gaseous HCl is below 12 ppm, and its response to HCl in solution falls in the range of 0.01-6 M. The sol-gel coating has a response time of less than 40 s in steady-state, and life-time of more than a year. Weak acids such as acetic acid, benzoic acid, salicylate acid, citrate acid, and carbonic acid do not interfere the response. The responses in acid solutions are completely reversible. In the gaseous phase, response of HCl appears to be moisture sensitive

Optical sensing of HCl with phenol red doped sol-gels

Energy Technology Data Exchange (ETDEWEB)

Wang Enju [Department of Chemistry, St. John' s University, 8000 Utopia Parkway, Jamaica, NY 11439 (United States)]. E-mail: wange@stjohns.edu; Chow, Kwok-Fan [Department of Chemistry, St. John' s University, 8000 Utopia Parkway, Jamaica, NY 11439 (United States); Wang Wenqun [Department of Chemistry, St. John' s University, 8000 Utopia Parkway, Jamaica, NY 11439 (United States); Wong, Crystal [Department of Chemistry, St. John' s University, 8000 Utopia Parkway, Jamaica, NY 11439 (United States); Yee, Cynthia [Department of Chemistry, St. John' s University, 8000 Utopia Parkway, Jamaica, NY 11439 (United States); Persad, Alvin [Department of Chemistry, St. John' s University, 8000 Utopia Parkway, Jamaica, NY 11439 (United States); Mann, Jonathan [Department of Chemistry, Princeton University, Princeton, NJ 08540 (United States); Bocarsly, Andrew [Department of Chemistry, Princeton University, Princeton, NJ 08540 (United States)

2005-04-08

A dye doped sol-gel for the sensing of hydrochloric acid in solution and/or gaseous phase is described. The sol-gel is obtained by acidic hydrolysis of tetraethoxysilane (TEOS) and phenyltriethoxysilane (Ph-TriEOS) in the presence of phenol red (PR) and further spin-coating onto glass slides. The sensitive response is based on an increase of the absorption band at 510 nm of phenol red entrapped in the sol-gel casting when exposed to HCl solution or gas, due to protonation of the dye. The detection limit of the sol-gel response to moisturized gaseous HCl is below 12 ppm, and its response to HCl in solution falls in the range of 0.01-6 M. The sol-gel coating has a response time of less than 40 s in steady-state, and life-time of more than a year. Weak acids such as acetic acid, benzoic acid, salicylate acid, citrate acid, and carbonic acid do not interfere the response. The responses in acid solutions are completely reversible. In the gaseous phase, response of HCl appears to be moisture sensitive.

Cleanup of metals and hydrocarbons contaminated soils using the ChemTech process

International Nuclear Information System (INIS)

Stephenson, R.; Yan, V.; Lim, S.

1997-01-01

The ChemTech soil treatment process, an on-site ex-situ system, comprised of a three-phase fluidized bed to scour, emulsify and chemically leach soil contaminants into a process water, was described. The cleaned soils are then removed from the process circuit by means of a hydrodynamic classifier. At this point they are suitable for return to the excavation site. The process was demonstrated on a pilot scale in January 1997 by Klohn-Crippen Consultants at a demonstration program of emerging and innovative technologies sponsored by the Bay Area Defence Conversion Action Team (BADCAT), to assist with the remediation of twelve closing military bases in the San Francisco area. The ChemTest demonstration involved the removal of copper, chromium, lead and zinc from the Hunter Point Naval Reserve, plus treatability tests on a number of other contaminated soil samples. The ChemTech process was selected by federal and state regulatory agencies from 21 proposed technologies on the basis of performance, effectiveness, low cost, and absence of secondary environmental impacts. This paper provides details of the demonstration program, addresses the applicability of the technology to other sites, and provides cost estimates of unit cleanup costs. 3 refs., 4 tabs., 4 figs

Mécanique des sols et des roches

CERN Document Server

Vullier, Laurent; Zhao, Jian

2016-01-01

La mécanique des sols et la mécanique des roches sont des disciplines généralement traitées séparément dans la littérature. Pour la première fois, un traité réunit ces deux spécialités, en intégrant également les connaissances en lien avec les écoulements souterrains et les transferts thermiques. A la fois théorique et pratique, cet ouvrage propose tout d'abord une description détaillée de la nature et de la composition des sols et des roches, puis s'attache à la modélisation de problèmes aux conditions limites et présente les essais permettant de caractériser les sols et les roches, tant d'un point de vue mécanique qu'hydraulique et thermique. La problématique des sols non saturés et des écoulements multiphasiques est également abordée. Une attention particulière est portée aux lois de comportement mécanique et à la détermination de leurs paramètres par des essais in situ et en laboratoire, et l'ouvrage offre également une présentation détaillée des systèmes de classi...

Fabrication of indium tin oxide (ITO) thin film with pre-treated sol coating

International Nuclear Information System (INIS)

Hong, Sung-Jei; Han, Jeong-In

2004-01-01

A new pre-treated sol-coating method to fabricate an indium tin oxide (ITO) thin film is introduced in this paper. The pre-treatment sol-coating method is to form a seed layer on the substrate before spin coating of ITO sol. The pre-treatment was carried out at room temperature in order not to damage the substrate during the pre-treatment. It is effective to enhance the formation of the ITO sol film on the substrate, owing to the seed layer. The seed layer consists of ultrafine grains, which are observed at the pre-treated substrate. For the optimal pre-treatment condition, we used pre-treatment times of 24, 48, 72, and 96 hours to observe the effect on the characteristics of ITO sol film. As a result, the lowest resistance could be achieved with a pre-treatment time of 72 hours. The optical transmittance of the ITO sol film with the pre-treatment time of 72 hours exceeded 80 % at a wavelength of 400 nm. So, an ITO sol film with good electrical and optical properties could be fabricated by using the pretreatment sol coating.

ChemInform Abstract: The Palladium-Catalyzed Aerobic Kinetic Resolution of Secondary Alcohols: Reaction Development, Scope, and Applications.

KAUST Repository

Ebner, David C.; Bagdanoff, Jeffrey T.; Ferreira, Eric M.; McFadden, Ryan; Caspi, Daniel D.; Trend, Raissa M.; Stoltz, Brian M.

2010-01-01

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.

ChemInform Abstract: The Palladium-Catalyzed Aerobic Kinetic Resolution of Secondary Alcohols: Reaction Development, Scope, and Applications.

KAUST Repository

Ebner, David C.

2010-03-30

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.

Analyses of laser and furnace treated sol-gel coatings

NARCIS (Netherlands)

De Hosson, JT; De Haas, M; Sudarshan, TS; Jeandin, M; Khor, KA

1998-01-01

Here we explore a new method that allows thin films to be made with almost any composition and degree of porosity by means of a combination of sol-gel and laser technology. Results are presented for furnace and laser treated TEOTI-(tetraethylorthotitanate as sol precursor) coated silicon samples.

Bactericidal micron-thin sol-gel films prevent pin tract and periprosthetic infection.

Science.gov (United States)

Qu, Haibo; Knabe, Christine; Burke, Megan; Radin, Shula; Garino, Jonathan; Schaer, Thomas; Ducheyne, Paul

2014-08-01

Orthopedic injuries constitute the majority of wounds sustained by U.S. soldiers in recent conflicts. The risk of infection is considerable with fracture fixation devices. In this pilot study, we examined the use of unique bactericidal micron-thin sol-gel films on fracture fixation devices and their ability to prevent and eradicate infections. External fixation was studied with micron-thin sol-gel coated percutaneous pins releasing triclosan and inserted medially into rabbit tibiae. A total of 11 rabbits received percutaneous pins that were either uncoated or sol-gel/triclosan coated. Internal fracture fixation was also studied using sol-gel coated intramedullary (IM) nails releasing vancomycin in the intramedullary tibiae. Six sheep received IM nails that were coated with a sol-gel film that either contained vancomycin or did not contain vancomycin. All animals were challenged with Staphylococcus aureus around the implant. Animals were euthanized at 1 month postoperative. Rabbits receiving triclosan/sol-gel coated percutaneous pins did not show signs of infection. Uncoated percutaneous pins had a significantly higher infection rate. In the sheep study, there were no radiographic signs of osteomyelitis with vancomycin/sol-gel coated IM nails, in contrast to the observations in the control cohort. Hence, the nanostructured sol-gel controlled release technology offers the promise of a reliable and continuous delivery system of bactericidals from orthopedic devices to prevent and treat infection. Reprint & Copyright © 2014 Association of Military Surgeons of the U.S.

Sol, Tierra y Luna. Movimientos relativos y sus consecuencias

Directory of Open Access Journals (Sweden)

Sebastián Cardenete García

2011-01-01

Full Text Available Cuando se pregunta a los estudiantes por la causa de las estaciones suelen responder: "en verano estamos más próximos al Sol y en invierno estamos más lejos del Sol". La persistencia de esta idea y el hecho de su generalización entre los estudiantes y muchos adultos me ha inducido a escribir este artículo, en el cual se trata de explicar, de una forma clara y simple, el motivo de este y otros fenómenos debidos al movimiento de la Luna alrededor de la Tierra y de ésta alrededor del Sol.

Ionogel Electrolytes through Sol-Gel Processing

Science.gov (United States)

Horowitz, Ariel I.

Electrical energy needs have intensified due to the ubiquity of personal electronics, the decarbonization of energy services through electrification, and the use of intermittent renewable energy sources. Despite developments in mechanical and thermal methods, electrochemical technologies are the most convenient and effective means of storing electrical energy. These technologies include both electrochemical cells, commonly called batteries, and electrochemical double-layer capacitors, or "supercapacitors", which store energy electrostatically. Both device types require an ion-conducting electrolyte. Current devices use solutions of complex salts in organic solvents, leading to both toxicity and flammability concerns. These drawbacks can be avoided by replacing conventional electrolytes with room-temperature molten salts, known as ionic liquids (ILs). ILs are non-volatile, non-flammable, and offer high conductivity and good electrochemical stability. Device mass can be reduced by combining ILs with a solid scaffold material to form an "ionogel," further improving performance metrics. In this work, sol-gel chemistry is explored as a means of forming ionogel electrolytes. Sol-gel chemistry is a solution-based, industrially-relevant, well-studied technique by which solids such as silica can be formed in situ. Previous works used a simple acid-catalyzed sol-gel reaction to create brittle, glassy ionogels. Here, both the range of products that can be accomplished through sol-gel processing and the understanding of interactions between ILs and the sol-gel reaction network are greatly expanded. This work introduces novel ionogel materials, including soft and compliant silica-supported ionogels and PDMS-supported ionogels. The impacts of the reactive formulation, IL identity, and casting time are detailed. It is demonstrated that variations in formulation can lead to rapid gelation and open pore structures in the silica scaffold or slow gelation and more dense silica

ChemSession'09 - 6. Warsaw Seminar of the PhD Students in Chemistry - Abstracts; ChemSession'09 - 6. Warszawskie Seminarium Doktorantow Chemikow - Streszczenia

Energy Technology Data Exchange (ETDEWEB)

NONE

2009-07-01

Book of Abstracts contains short descriptions of presentations 3 lectures and 105 posters presented during ChemSession'09 - 6{sup th} Warsaw Seminar of the PhD Students in Chemistry. Several posters were devoted to the radiochemistry, radiochemical analysis, radiation chemistry and radiobiology. Some posters on the material science dealing with materials important to nuclear sciences can be also found.

ChemSession'08 - 5. Warsaw Seminar of the PhD Students in Chemistry - Abstracts; ChemSession'08 - 5. Warszawskie Seminarium Doktorantow Chemikow - Streszczenia

Energy Technology Data Exchange (ETDEWEB)

Madura, I [ed.

2008-07-01

Book of Abstracts consists of short descriptions of presentations: 5 lectures and 127 posters presented during ChemSession'08 - 5{sup th} Warsaw Seminar of the PhD Students in Chemistry. Several posters were devoted to the radiochemistry, radiochemical analysis, radiation chemistry and radiobiology. Some posters on the material science dealing with materials important to nuclear sciences can be also found.

Sol-gel bonding of silicon wafers

International Nuclear Information System (INIS)

Barbe, C.J.; Cassidy, D.J.; Triani, G.; Latella, B.A.; Mitchell, D.R.G.; Finnie, K.S.; Bartlett, J.R.; Woolfrey, J.L.; Collins, G.A.

2005-01-01

Low temperature bonding of silicon wafers was achieved using sol-gel technology. The initial sol-gel chemistry of the coating solution was found to influence the mechanical properties of the resulting bonds. More precisely, the influence of parameters such as the alkoxide concentration, water-to-alkoxide molar ratio, pH, and solution aging on the final bond morphologies and interfacial fracture energy was studied. The thickness and density of the sol-gel coating were characterised using ellipsometry. The corresponding bonded specimens were investigated using attenuated total reflectance Fourier transformed infrared spectroscopy to monitor their chemical composition, infrared imaging to control bond integrity, and cross-sectional transmission electron microscopy to study their microstructure. Their interfacial fracture energy was measured using microindentation. An optimum water-to-alkoxide molar ratio of 10 and hydrolysis water at pH = 2 were found. Such conditions led to relatively dense films (> 90%), resulting in bonds with a fracture energy of 3.5 J/m 2 , significantly higher than those obtained using classical hydrophilic bonding (typically 1.5-2.5 J/m 2 ). Ageing of the coating solution was found to decrease the bond strength

The semantics of Chemical Markup Language (CML for computational chemistry : CompChem

Directory of Open Access Journals (Sweden)

Phadungsukanan Weerapong

2012-08-01

Full Text Available Abstract This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.

The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem.

Science.gov (United States)

Phadungsukanan, Weerapong; Kraft, Markus; Townsend, Joe A; Murray-Rust, Peter

2012-08-07

: This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.

Shape, size and temperature dependency of thermal expansion ...

Indian Academy of Sciences (India)

M GOYAL

2018-05-19

May 19, 2018 ... Oriental J. Chem.32(4), 2193 (2016), is extended in the present study using Qi and Wang model [Mater. Chem. Phys. ... Nanomaterials; shape factor; size effect; thermal expansion; equation of state. ... als are different from that of their bulk material. ..... and 1c along with the present calculated results. It is.

Opportunity's View After Long Drive on Sol 1770 (Vertical)

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this full-circle view of the rover's surroundings just after driving 104 meters (341 feet) on the 1,770th Martian day, or sol, of Opportunity's surface mission (January 15, 2009). This view is presented as a vertical projection with geometric seam correction. North is at the top. Tracks from the drive extend northward across dark-toned sand ripples and light-toned patches of exposed bedrock in the Meridiani Planum region of Mars. For scale, the distance between the parallel wheel tracks is about 1 meter (about 40 inches). Prior to the Sol 1770 drive, Opportunity had driven less than a meter since Sol 1713 (November 17, 2008), while it used the tools on its robotic arm first to examine a meteorite called 'Santorini' during weeks of restricted communication while the sun was nearly in line between Mars and Earth, then to examine bedrock and soil targets near Santorini. The rover's position after the Sol 1770 drive was about 1.1 kilometer (two-thirds of a mile) south southwest of Victoria Crater. Cumulative odometry was 13.72 kilometers (8.53 miles) since landing in January 2004, including 1.94 kilometers (1.21 miles) since climbing out of Victoria Crater on the west side of the crater on Sol 1634 (August 28, 2008).

Opportunity's View After Long Drive on Sol 1770 (Polar)

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this full-circle view of the rover's surroundings just after driving 104 meters (341 feet) on the 1,770th Martian day, or sol, of Opportunity's surface mission (January 15, 2009). This view is presented as a polar projection with geometric seam correction. North is at the top. Tracks from the drive extend northward across dark-toned sand ripples and light-toned patches of exposed bedrock in the Meridiani Planum region of Mars. For scale, the distance between the parallel wheel tracks is about 1 meter (about 40 inches). Prior to the Sol 1770 drive, Opportunity had driven less than a meter since Sol 1713 (November 17, 2008), while it used the tools on its robotic arm first to examine a meteorite called 'Santorini' during weeks of restricted communication while the sun was nearly in line between Mars and Earth, then to examine bedrock and soil targets near Santorini. The rover's position after the Sol 1770 drive was about 1.1 kilometer (two-thirds of a mile) south southwest of Victoria Crater. Cumulative odometry was 13.72 kilometers (8.53 miles) since landing in January 2004, including 1.94 kilometers (1.21 miles) since climbing out of Victoria Crater on the west side of the crater on Sol 1634 (August 28, 2008).

Human SolCD39 Inhibits Injury-induced Development of Neointimal Hyperplasia

Science.gov (United States)

Drosopoulos, Joan H. F.; Kraemer, Rosemary; Shen, Hao; Upmacis, Rita K.; Marcus, Aaron J.; Musi, Elgilda

2010-01-01

SUMMARY Blood platelets provide the initial response to vascular endothelial injury, becoming activated as they adhere to the injured site. Activated platelets recruit leukocytes, and initiate proliferation and migration of vascular smooth muscle cells (SMC) within the injured vessel wall, leading to development of neointimal hyperplasia. Endothelial CD39/NTPDase1 and recombinant solCD39 rapidly metabolize nucleotides, including stimulatory ADP released from activated platelets, thereby suppressing additional platelet reactivity. Using a murine model of vascular endothelial injury, we investigated whether circulating human solCD39 could reduce platelet activation and accumulation, thus abating leukocyte infiltration and neointimal formation following vascular damage. Intraperitoneally-administered solCD39 ADPase activity in plasma peaked 1 hr post-injection, with an elimination half-life of 43 hr. Accordingly, mice were administered solCD39 or saline 1 hr prior to vessel injury, then either sacrificed 24 hr post-injury or treated with solCD39 or saline (3X weekly) for an additional 18 days. 24 hr post-injury, solCD39-treated mice displayed a reduction in platelet activation and recruitment, P-selectin expression, and leukocyte accumulation in the arterial lumen. Furthermore, repeated administration of solCD39 modulated the late stage of vascular injury by suppressing leukocyte deposition, macrophage infiltration and SMC proliferation/migration, resulting in abrogation of neointimal thickening. In contrast, injured femoral arteries of saline-injected mice exhibited massive platelet thrombus formation, marked P-selectin expression, and leukocyte infiltration. Pronounced neointimal growth with macrophage and SMC accretion was also observed (intimal-to-medial area ratio 1.56±0.34 at 19 days). Thus, systemic administration of solCD39 profoundly affects injury-induced cellular responses, minimizing platelet deposition and leukocyte recruitment, and suppressing

Permanent Habitats in Earth-Sol/Mars-Sol Orbit Positions

Science.gov (United States)

Greenspon, J.

Project Outpost is a manned Earth-Sol/Mars-Sol platform that enables permanent occupation in deep space. In order to develop the program elements for this complex mission, Project Outpost will rely primarily on existing/nearterm technology and hardware for the construction of its components. For the purposes of this study, four mission requirements are considered: 1. Outpost - Man's 1st purpose-produced effort of space engineering, in which astructure is developed/constructed in an environment completely alien to currentpractices for EVA guidelines. 2. Newton - a concept study developed at StarGate Research, for the development ofa modified Hohmann personnel orbital transport operating between Earth andMars. Newton would serve as the primary crew delivery apparatus throughrepeatable transfer scheduling for all Earth-Lpoint-Mars activities. Thispermanent "transit system" would establish the foundations for Solar systemcolonization. 3. Cruis - a concept study developed at StarGate Research, for the development of amodified Hohmann cargo orbital transport operating between Earth and Mars.Cruis would serve as the primary equipment delivery apparatus throughrepeatable transfer scheduling for all Earth-Lpoint-Mars activities. Thispermanent "transit system" would establish the foundations for Solar systemcolonization, and 4. Ares/Diana - a more conventional space platform configuration for Lunar andMars orbit is included as a construction baseline. The operations of these assetsare supported, and used for the support, of the outpost. Outpost would be constructed over a 27-year period of launch opportunities into Earth-Sol or Mars-Sol Lagrange orbit (E-S/M-S L1, 4 or 5). The outpost consists of an operations core with a self-contained power generation ability, a docking and maintenance structure, a Scientific Research complex and a Habitation Section. After achieving initial activation, the core will provide the support and energy required to operate the outpost in a 365

Optimal control of open quantum systems: A combined surrogate Hamiltonian optimal control theory approach applied to photochemistry on surfaces

International Nuclear Information System (INIS)

Asplund, Erik; Kluener, Thorsten

2012-01-01

In this paper, control of open quantum systems with emphasis on the control of surface photochemical reactions is presented. A quantum system in a condensed phase undergoes strong dissipative processes. From a theoretical viewpoint, it is important to model such processes in a rigorous way. In this work, the description of open quantum systems is realized within the surrogate Hamiltonian approach [R. Baer and R. Kosloff, J. Chem. Phys. 106, 8862 (1997)]. An efficient and accurate method to find control fields is optimal control theory (OCT) [W. Zhu, J. Botina, and H. Rabitz, J. Chem. Phys. 108, 1953 (1998); Y. Ohtsuki, G. Turinici, and H. Rabitz, J. Chem. Phys. 120, 5509 (2004)]. To gain control of open quantum systems, the surrogate Hamiltonian approach and OCT, with time-dependent targets, are combined. Three open quantum systems are investigated by the combined method, a harmonic oscillator immersed in an ohmic bath, CO adsorbed on a platinum surface, and NO adsorbed on a nickel oxide surface. Throughout this paper, atomic units, i.e., (ℎ/2π)=m e =e=a 0 = 1, have been used unless otherwise stated.

Impact of a new wavelength-dependent representation of methane photolysis branching ratios on the modeling of Titan’s atmospheric photochemistry

Science.gov (United States)

Gans, B.; Peng, Z.; Carrasco, N.; Gauyacq, D.; Lebonnois, S.; Pernot, P.

2013-03-01

A new wavelength-dependent model for CH4 photolysis branching ratios is proposed, based on the values measured recently by Gans et al. (Gans, B. et al. [2011]. Phys. Chem. Chem. Phys. 13, 8140-8152). We quantify the impact of this representation on the predictions of a photochemical model of Titan’s atmosphere, on their precision, and compare to earlier representations. Although the observed effects on the mole fraction of the species are small (never larger than 50%), it is possible to draw some recommendations for further studies: (i) the Ly-α branching ratios of Wang et al. (Wang, J.H. et al. [2000]. J. Chem. Phys. 113, 4146-4152) used in recent models overestimate the CH2:CH3 ratio, a factor to which a lot of species are sensitive; (ii) the description of out-of-Ly-α branching ratios by the “100% CH3” scenario has to be avoided, as it can bias significantly the mole fractions of some important species (C3H8); and (iii) complementary experimental data in the 130-140 nm range would be useful to constrain the models in the Ly-α deprived 500-700 km altitude range.

Opportunity's Surroundings on Sol 1818 (Vertical)

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this full-circle view of the rover's surroundings during the 1,818th Martian day, or sol, of Opportunity's surface mission (March 5, 2009). South is at the center; north at both ends. This view is presented as a vertical projection with geometric seam correction. North is at the top. The rover had driven 80.3 meters (263 feet) southward earlier on that sol. Tracks from the drive recede northward in this view. The terrain in this portion of Mars' Meridiani Planum region includes dark-toned sand ripples and lighter-toned bedrock.

Opportunity's Surroundings on Sol 1818 (Polar)

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this full-circle view of the rover's surroundings during the 1,818th Martian day, or sol, of Opportunity's surface mission (March 5, 2009). South is at the center; north at both ends. This view is presented as a polar projection with geometric seam correction. North is at the top. The rover had driven 80.3 meters (263 feet) southward earlier on that sol. Tracks from the drive recede northward in this view. The terrain in this portion of Mars' Meridiani Planum region includes dark-toned sand ripples and lighter-toned bedrock.

Neutron detector using sol-gel absorber

Science.gov (United States)

Hiller, John M.; Wallace, Steven A.; Dai, Sheng

1999-01-01

An neutron detector composed of fissionable material having ions of lithium, uranium, thorium, plutonium, or neptunium, contained within a glass film fabricated using a sol-gel method combined with a particle detector is disclosed. When the glass film is bombarded with neutrons, the fissionable material emits fission particles and electrons. Prompt emitting activated elements yielding a high energy electron contained within a sol-gel glass film in combination with a particle detector is also disclosed. The emissions resulting from neutron bombardment can then be detected using standard UV and particle detection methods well known in the art, such as microchannel plates, channeltrons, and silicon avalanche photodiodes.

Integrated simulation of ELM energy loss determined by pedestal MHD and SOL transport

International Nuclear Information System (INIS)

Hayashi, N.; Takizuka, T.; Ozeki, T.; Aiba, N.; Oyama, N.

2007-01-01

An integrated simulation code TOPICS-IB based on a transport code with a stability code for the peeling-ballooning modes and a scrape-off-layer (SOL) model has been developed to clarify self-consistent effects of edge localized modes (ELMs) and the SOL on the plasma performance. Experimentally observed collisionality dependence of the ELM energy loss is found to be caused by both the edge bootstrap current and the SOL transport. The bootstrap current decreases with an increase in collisionality and intensifies the magnetic shear at the pedestal region. The increase in the magnetic shear reduces the width of eigenfunctions of unstable modes, which results in the reduction of both the area of the ELM enhanced transport and the ELM enhanced transport near the separatrix. On the other hand, when an ELM crash occurs, the energy flows into the SOL and the SOL temperature rapidly increases. The increase in the SOL temperature lowers the ELM energy loss due to the flattening of the radial edge gradient. The parallel electron heat conduction determines how the SOL temperature increases. For higher collisionality, the conduction becomes lower and the SOL electron temperature increases more. By the above two mechanisms, the ELM energy loss decreases with increasing collisionality

Electron Energy Deposition in Atomic Nitrogen

Science.gov (United States)

1987-10-06

Jackman , and A.E.S. Green, J. Chem. Phys. 65, 154 (1976). 10. R.H. Garvey, H.S. Porter, and A.E.S. Green, J. Appl. Phys. 48, 4353 (1977). 11. R.B...Stolarski, J. Atmos. Terr. Phys. 34, 1703 (1972). 29. A.E.S. Green and T. Savada, J. Atmos. Terr. Phys. 34, 1719 (1972). 30. C.H. Jackman , R.1...S.E. Albuquerque, H 87106 Physics International, Inc. Attn: Dr. Brendan Godfrey 2700 Merced Street Dr. Thomas Hughes San Leandro, CA. 94577 Dr

Mesure de la vitesse d'infiltration des eaux dans le sol : Cas des sols ...

African Journals Online (AJOL)

SARAH

30 avr. 2016 ... Pour ceux, il est nécessaire d'opter pour une agriculture moderne ... à une telle agriculture. Mots clés : mesure, vitesse, infiltration, sols, pollutions, eau, Niari, Congo .... une porosité tubulaire d'origine biologique. Toutes ces.

Catalytic Activity and Structure Properties of Doped VOHPO4 ·0.5H2O with Nanosized Ru, Au, Fe and Mn in Benzene Hydroxylation

CSIR Research Space (South Africa)

Makgwane, PR

2013-01-01

Full Text Available . Taufiq-Yap, S. Nor Asrina, G. J. Hutchings, N. F. Dummer, and J. K. Bartley, J. Natural Gas 162, 31 (1996). 26. M. Choi, C. Han, I. T. Kim, J. C. An, J. J. Lee, H. K. Lee, and J. Shim, J. Nanosci. Nanotechnol. 11, 838 (2011). 27. K. Ki-Joong, S. Jae-Koon.... Today 111, 22 (2006). 35. R. Tanner, P. Gill, R. Wells, J. E. Bailie, G. Kelly, S. D. Jackson, and G. J. Hutchings, Phys. Chem. Chem. Phys. 2, 688 (2002). 36. C.-C. Yang, Y.-J. Lee, and J. M. Yang, J. Power Sources 188, 30 (2009). Received: 31 October...

Interactive Gaussian Graphical Models for Discovering Depth Trends in ChemCam Data

Science.gov (United States)

Oyen, D. A.; Komurlu, C.; Lanza, N. L.

2018-04-01

Interactive Gaussian graphical models discover surface compositional features on rocks in ChemCam targets. Our approach visualizes shot-to-shot relationships among LIBS observations, and identifies the wavelengths involved in the trend.

Role of the first coordination shell in determining the equilibrium structure and dynamics of simple liquids

DEFF Research Database (Denmark)

Toxværd, Søren; Dyre, J. C.

2011-01-01

. Lett. 103, 170601 (2009);10.1103/PhysRevLett.103.170601 J. Chem. Phys. 134, 214503 (2011)10.1063/1.3592709] . We present simulations of the standard Lennard-Jones liquid at several condensed-fluid state points, including a fairly low density state and a very high density state, as well as simulations...

ChemAND{sup TM} - a system health monitor for plant chemistry

Energy Technology Data Exchange (ETDEWEB)

Turner, C.W.; Mitchel, G.R.; Balakrishnan, P.V.; Tosello, G

1999-07-01

Effective management of plant systems throughout their lifetime requires much more than data acquisition and display - it requires that the plant's system health be continually monitored and managed. AECL has developed a System Health Monitor called ChemAND for CANDU plant chemistry. ChemAND, a Chemistry ANalysis and Diagnostic system, monitors key chemistry parameters in the heat transport system, moderator-cover gas, annulus gas, and the steam cycle during full-power operation and feeds these parameters to models that calculate the effect of current plant operating conditions on the present and future health of the system. Chemistry data from each of the systems are extracted on a regular basis from the plant's Historical Data Server and are sorted according to function, e.g., indicators for condenser in-leakage, air in-leakage, heavy water leakage into the annulus gas, fuel failure, etc. Each parameter is conveniently displayed and is trended along with its alarm limits. ChemAND currently has two analytical models developed for the balance-of-plant. CHEMSOLV calculates crevice chemistry conditions in the steam generator (SG) from either the SG blowdown chemistry conditions or from a simulated condenser leak. This information will be used by operations personnel to evaluate the potential for SG tube corrosion in the crevice region. CHEMSOLV also calculates chemistry conditions throughout the steam-cycle system, as determined by the transport of volatile species such as ammonia, hydrazine, morpholine, and oxygen. A second model, SLUDGE, calculates the deposit loading in the SG as a function of time, based on concentrations of corrosion product in the final feedwater and plant operating conditions. Operations personnel can use this information to predict where to inspect and when to clean. In a future development, SLUDGE will track deposit loading arising from start-up crud bursts and will be used in conjunction with the thermohydraulics code, THIRST, to

The zinc fingers of the Small Optic Lobes (SOL) calpain bind polyubiquitin.

Science.gov (United States)

Hastings, Margaret H; Qiu, Alvin; Zha, Congyao; Farah, Carole A; Mahdid, Yacine; Ferguson, Larissa; Sossin, Wayne S

2018-05-28

The Small Optic Lobes (SOL) calpain is a highly conserved member of the calpain family expressed in the nervous system. A dominant negative form of the SOL calpain inhibited consolidation of one form of synaptic plasticity, non-associative facilitation, in sensory-motor neuronal cultures in Aplysia, presumably by inhibiting cleavage of protein kinase Cs (PKCs) into constitutively active protein kinase Ms (PKMs) (Hu et al, 2017a). SOL calpains have a conserved set of 5-6 N-terminal zinc fingers. Bioinformatic analysis suggests that these zinc fingers could bind to ubiquitin. In this study, we show that both the Aplysia and mouse SOL calpain (also known as Calpain 15) zinc fingers bind ubiquitinated proteins, and we confirm that Aplysia SOL binds poly- but not mono or di-ubiquitin. No specific zinc finger is required for polyubiquitin binding. Neither polyubiquitin nor calcium was sufficient to induce purified Aplysia SOL calpain to autolyse or to cleave the atypical PKC to PKM in vitro. In Aplysia, overexpression of the atypical PKC in sensory neurons leads to an activity-dependent cleavage event and an increase in nuclear ubiquitin staining. Activity-dependent cleavage is partially blocked by a dominant negative SOL calpain, but not by a dominant negative classical calpain. The cleaved PKM was stabilized by the dominant negative classical calpain and destabilized by a dominant negative form of the PKM stabilizing proteinKIdney/BRAin protein(KIBRA). These studies provide new insight into SOL calpain's function and regulation. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Evolution of heterogeneity accompanying sol-gel transitions in a supramolecular hydrogel.

Science.gov (United States)

Matsumoto, Yuji; Shundo, Atsuomi; Ohno, Masashi; Tsuruzoe, Nobutomo; Goto, Masahiro; Tanaka, Keiji

2017-10-18

When a peptide amphiphile is dispersed in water, it self-assembles into a fibrous network, leading to a supramolecular hydrogel. When the gel is physically disrupted by shaking, it transforms into a sol state. After aging at room temperature for a while, it spontaneously returns to the gel state, called sol-gel transition. However, repeating the sol-gel transition often causes a change in the rheological properties of the gel. To gain a better understanding of the sol-gel transition and its reversibility, we herein examined the thermal motion of probe particles at different locations in a supramolecular hydrogel. The sol obtained by shaking the gel was heterogeneous in terms of the rheological properties and the extent decreased with increasing aging time. This time course of heterogeneity, or homogeneity, which corresponded to the sol-to-gel transition, was observed for the 1st cycle. However, this was not the case for the 2nd and 3rd cycles; the heterogeneity was preserved even after aging. Fourier-transform infrared spectroscopy, small-angle X-ray scattering, and atomic force and confocal laser scanning microscopies revealed that, although the molecular aggregation states of amphiphiles both in the gel and sol remained unchanged with the cycles, the fibril density diversified to high and low density regions even after aging. The tracking of particles with different sizes indicated that the partial mesh size in the high density region and the characteristic length scale of the density fluctuation were smaller than 50 nm and 6 μm, respectively.

Entrapment of subtilisin in ceramic sol-gel coating for antifouling applications.

Science.gov (United States)

Regina, Viduthalai Rasheedkhan; Søhoel, Helmer; Lokanathan, Arcot Raghupathi; Bischoff, Claus; Kingshott, Peter; Revsbech, Niels Peter; Meyer, Rikke Louise

2012-11-01

Enzymes with antifouling properties are of great interest in developing nontoxic antifouling coatings. A bottleneck in developing enzyme-based antifouling coatings is to immobilize the enzyme in a suitable coating matrix without compromising its activity and stability. Entrapment of enzymes in ceramics using the sol-gel method is known to have several advantages over other immobilization methods. The sol-gel method can be used to make robust coatings, and the aim of this study was to explore if sol-gel technology can be used to develop robust coatings harboring active enzymes for antifouling applications. We successfully entrapped a protease, subtilisin (Savinase, Novozymes), in a ceramic coating using a sol-gel method. The sol-gel formulation, when coated on a stainless steel surface, adhered strongly and cured at room temperature in less than 8 h. The resultant coating was smoother and less hydrophobic than stainless steel. Changes in the coating's surface structure, thickness and chemistry indicate that the coating undergoes gradual erosion in aqueous medium, which results in release of subtilisin. Subtilisin activity in the coating increased initially, and then gradually decreased. After 9 months, 13% of the initial enzyme activity remained. Compared to stainless steel, the sol-gel-coated surfaces with active subtilisin were able to reduce bacterial attachment of both Gram positive and Gram negative bacteria by 2 orders of magnitude. Together, our results demonstrate that the sol-gel method is a promising coating technology for entrapping active enzymes, presenting an interesting avenue for enzyme-based antifouling solutions.

ChemProt: A disease chemical biology database

DEFF Research Database (Denmark)

Taboureau, Olivier; Oprea, Tudor I.

2013-01-01

The integration of chemistry, biology, and informatics to study drug actions across multiple biological targets, pathways, and biological systems is an emerging paradigm in drug discovery. Rather than reducing a complex system to simplistic models, fields such as chemogenomics and translational...... informatics are seeking to build a holistic model for a better understanding of the drug pharmacology and clinical effects. Here we will present a webserver called ChemProt that can assist, in silico, the drug actions in the context of cellular and disease networks and contribute in the field of disease...... chemical biology, drug repurposing, and off-target effects prediction....

Collisionality dependent transport in TCV SOL plasmas

DEFF Research Database (Denmark)

Garcia, Odd Erik; Pitts, R.A.; Horacek, J.

2007-01-01

Results are presented from probe measurements in the low field side scrape-off layer (SOL) region of TCV during plasma current scan experiments. It is shown that with decreasing plasma current the radial particle density profile becomes broader and the fluctuation levels and turbulence driven...... radial particle flux increase. In the far SOL the fluctuations exhibit a high degree of statistical similarity and the particle density and flux at the wall radius scale inversely with the plasma current. Together with previous TCV density scan experiments, this indicates that plasma fluctuations...

Opportunity's View After Drive on Sol 1806 (Polar)

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this full-circle view of the rover's surroundings just after driving 60.86 meters (200 feet) on the 1,806th Martian day, or sol, of Opportunity's surface mission (Feb. 21, 2009). North is at the center; south at both ends. Tracks from the drive extend northward across dark-toned sand ripples and light-toned patches of exposed bedrock in the Meridiani Planum region of Mars. For scale, the distance between the parallel wheel tracks is about 1 meter (about 40 inches). Engineers designed the Sol 1806 drive to be driven backwards as a strategy to redistribute lubricant in the rovers wheels. The right-front wheel had been showing signs of increased friction. The rover's position after the Sol 1806 drive was about 2 kilometer (1.2 miles) south southwest of Victoria Crater. Cumulative odometry was 14.74 kilometers (9.16 miles) since landing in January 2004, including 2.96 kilometers (1.84 miles) since climbing out of Victoria Crater on the west side of the crater on Sol 1634 (August 28, 2008). This view is presented as a polar projection with geometric seam correction.

Opportunity's View After Drive on Sol 1806 (Vertical)

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this full-circle view of the rover's surroundings just after driving 60.86 meters (200 feet) on the 1,806th Martian day, or sol, of Opportunity's surface mission (Feb. 21, 2009). North is at the center; south at both ends. Tracks from the drive extend northward across dark-toned sand ripples and light-toned patches of exposed bedrock in the Meridiani Planum region of Mars. For scale, the distance between the parallel wheel tracks is about 1 meter (about 40 inches). Engineers designed the Sol 1806 drive to be driven backwards as a strategy to redistribute lubricant in the rovers wheels. The right-front wheel had been showing signs of increased friction. The rover's position after the Sol 1806 drive was about 2 kilometer (1.2 miles) south southwest of Victoria Crater. Cumulative odometry was 14.74 kilometers (9.16 miles) since landing in January 2004, including 2.96 kilometers (1.84 miles) since climbing out of Victoria Crater on the west side of the crater on Sol 1634 (August 28, 2008). This view is presented as a vertical projection with geometric seam correction.

Sol-gel open tubular ODS columns with reversed electroosmotic flow for capillary electrochromatography.

Science.gov (United States)

Hayes, J D; Malik, A

2001-03-01

Sol-gel chemistry was successfully used for the fabrication of open tubular columns with surface-bonded octadecylsilane (ODS) stationary-phase coating for capillary electrochromatography (OT-CEC). Following column preparations, a series of experiments were performed to investigate the performance of the sol-gel coated ODS columns in OT-CEC. The incorporation of N-octadecyldimethyl[3-(trimethoxysilyl)propyl]ammonium chloride as one of the sol-gel precursors played an important role in the electrochromatographic performance of the prepared columns. This chemical reagent possesses a chromatographically favorable, bonded ODS moiety, in conjunction with three methoxy groups allowing for sol-gel reactivity. In addition, a positively charged nitrogen atom is present in the molecular structure of this reagent and provides a positively charged capillary surface responsible for the reversed electroosmotic flow (EOF) in the columns during CEC operation. Comparative studies involving the EOF within such sol-gel ODS coated and uncoated capillaries were performed using acetonitrile and methanol as the organic modifiers in the mobile phase. The use of a deactivating reagent, phenyldimethylsilane, in the sol-gel solution was evaluated. Efficiency values of over 400,000 theoretical plates per meter were achieved in CEC on a 64 cm x 25 microm i.d. sol-gel ODS open tubular column. Test mixtures of polycyclic aromatic hydrocarbons, benzene derivatives, and aromatic aldehydes and ketones were used to evaluate the CEC performances of both nondeactivated and deactivated open tubular sol-gel columns. The effects of mobile-phase organic modifier contents and pH on EOF in such columns were evaluated. The prepared sol-gel ODS columns are characterized by switchable electroosmotic flow. A pH value of approximately 8.5 was found correspond to the isoelectric point for the prepared sol-gel ODS coatings.

Texto e imagen en España de sol a sol de Alfonso Armada

Directory of Open Access Journals (Sweden)

Champeau, Geneviève

2011-06-01

Full Text Available España de sol a sol (2001 by Alfonso Armada gives an example of the development of the «travel narrative» genre in Spain today. Faced with the «end of travel» (Marc Augé, he proposes a renovation of the perception of the familiar by travelling across Spain and Portugal and by substituting «endotic» (Georges Pérec for exotic.The poetics in the narrative differs greatly from that by travelling writers of «social realism», in the Spain of the sixties. Interpretation replaces information, the poetic image prevails over the referential function of language, and polysemy, omnipresent intertexuality and metatextuality play an important part. The change also affects the links between text and image, which are now more complementary than redundant. Playing with stereotypes, the photography actively contributes to establishing argumentative strategies meant to make the reader-viewer adhere to the message, all while affirming itself as an autonomous aesthetic experience.España de sol a sol (2001 de Alfonso Armada proporciona una muestra de la evolución del género del «libro de viajes» en la España contemporánea. Ante la imposibilidad del viaje (Marc Augé, propone renovar la percepción de lo familiar recorriendo el espacio nacional y sustituyendo el «endotismo» (Georges Pérec al exotismo. La poética del viaje que propone el relato difiere profundamente de la de los escritores viajeros del «realismo social», en la España de los años sesenta, anteponiendo la interpretación a la información, la imagen poética a la función referencial del lenguaje, cultivando la polisemia, una intertextualidad masiva y una reflexión metatextual. Distintos son también los vínculos que se establecen entre texto e imagen, de complementariedad más que de redundancia. La fotografía participa activamente, por la reelaboración de tópicos, del dispositivo argumentativo destinado a favorecer la adhesión del lector-espectador al mensaje y se afirma

Molecular Engineering of Liquid Crystalline Polymers

Science.gov (United States)

1992-03-27

Szasz , N. Sheppard and D. H. Rank, J. Chem. Phys., 1948, 16..704 119. P. B. Woller and E. W. Garbisch, Jr., J. Am. Chem. Soc., 1972, 94, 53 10 120. A. L...schematic representation of a sanidic (from Greek for boardlike) mesophase.202 Figure 15. a) Layer spacing d calculated according to Bragg’s law

Incorporation of a Chemical Equilibrium Equation of State into LOCI-Chem

Science.gov (United States)

Cox, Carey F.

2005-01-01

Renewed interest in development of advanced high-speed transport, reentry vehicles and propulsion systems has led to a resurgence of research into high speed aerodynamics. As this flow regime is typically dominated by hot reacting gaseous flow, efficient models for the characteristic chemical activity are necessary for accurate and cost effective analysis and design of aerodynamic vehicles that transit this regime. The LOCI-Chem code recently developed by Ed Luke at Mississippi State University for NASA/MSFC and used by NASA/MSFC and SSC represents an important step in providing an accurate, efficient computational tool for the simulation of reacting flows through the use of finite-rate kinetics [3]. Finite rate chemistry however, requires the solution of an additional N-1 species mass conservation equations with source terms involving reaction kinetics that are not fully understood. In the equilibrium limit, where the reaction rates approach infinity, these equations become very stiff. Through the use of the assumption of local chemical equilibrium the set of governing equations is reduced back to the usual gas dynamic equations, and thus requires less computation, while still allowing for the inclusion of reacting flow phenomenology. The incorporation of a chemical equilibrium equation of state module into the LOCI-Chem code was the primary objective of the current research. The major goals of the project were: (1) the development of a chemical equilibrium composition solver, and (2) the incorporation of chemical equilibrium solver into LOCI-Chem. Due to time and resource constraints, code optimization was not considered unless it was important to the proper functioning of the code.

Retraction: On the origin of power-law distributions in systems with constrained phase space [Condens. Matter Phys., 2013, vol. 16, 43802

Directory of Open Access Journals (Sweden)

Editorial Board

2014-03-01

Full Text Available The article Condens. Matter Phys., 2013, vol. 16, 43802 ( DOI:10.5488/CMP.16.43802 has been retracted by the decision of the Editorial Board. There is a significant overlap with an article: Phys. Rev. E, 2006, vol. 74, 036120 ( DOI:10.1103/PhysRevE.74.036120. Appologies are offered to readers of the journal that this was not detected during the submission process.

SOL: A Library for Scalable Online Learning Algorithms

OpenAIRE

Wu, Yue; Hoi, Steven C. H.; Liu, Chenghao; Lu, Jing; Sahoo, Doyen; Yu, Nenghai

2016-01-01

SOL is an open-source library for scalable online learning algorithms, and is particularly suitable for learning with high-dimensional data. The library provides a family of regular and sparse online learning algorithms for large-scale binary and multi-class classification tasks with high efficiency, scalability, portability, and extensibility. SOL was implemented in C++, and provided with a collection of easy-to-use command-line tools, python wrappers and library calls for users and develope...

Spirit Near 'Stapledon' on Sol 1802

Science.gov (United States)

2009-01-01

NASA Mars Exploration Rover Spirit used its navigation camera for the images assembled into this full-circle view of the rover's surroundings during the 1,802nd Martian day, or sol, (January 26, 2009) of Spirit's mission on the surface of Mars. South is at the center; north is at both ends. Spirit had driven down off the low plateau called 'Home Plate' on Sol 1782 (January 6, 2009) after spending 12 months on a north-facing slope on the northern edge of Home Plate. The position on the slope (at about the 9-o'clock position in this view) tilted Spirit's solar panels toward the sun, enabling the rover to generate enough electricity to survive its third Martian winter. Tracks at about the 11-o'clock position of this panorama can be seen leading back to that 'Winter Haven 3' site from the Sol 1802 position about 10 meters (33 feet) away. For scale, the distance between the parallel wheel tracks is about one meter (40 inches). Where the receding tracks bend to the left, a circular pattern resulted from Spirit turning in place at a soil target informally named 'Stapledon' after William Olaf Stapledon, a British philosopher and science-fiction author who lived from 1886 to 1950. Scientists on the rover team suspected that the soil in that area might have a high concentration of silica, resembling a high-silica soil patch discovered east of Home Plate in 2007. Bright material visible in the track furthest to the right was examined with Spirit's alpha partical X-ray spectrometer and found, indeed, to be rich in silica. The team laid plans to drive Spirit from this Sol 1802 location back up onto Home Plate, then southward for the rover's summer field season. This view is presented as a cylindrical projection with geometric seam correction.

Regional modelling of polycyclic aromatic hydrocarbons: WRF-Chem-PAH model development and East Asia case studies

Science.gov (United States)

Mu, Qing; Lammel, Gerhard; Gencarelli, Christian N.; Hedgecock, Ian M.; Chen, Ying; Přibylová, Petra; Teich, Monique; Zhang, Yuxuan; Zheng, Guangjie; van Pinxteren, Dominik; Zhang, Qiang; Herrmann, Hartmut; Shiraiwa, Manabu; Spichtinger, Peter; Su, Hang; Pöschl, Ulrich; Cheng, Yafang

2017-10-01

Polycyclic aromatic hydrocarbons (PAHs) are hazardous pollutants, with increasing emissions in pace with economic development in East Asia, but their distribution and fate in the atmosphere are not yet well understood. We extended the regional atmospheric chemistry model WRF-Chem (Weather Research Forecast model with Chemistry module) to comprehensively study the atmospheric distribution and the fate of low-concentration, slowly degrading semivolatile compounds. The WRF-Chem-PAH model reflects the state-of-the-art understanding of current PAHs studies with several new or updated features. It was applied for PAHs covering a wide range of volatility and hydrophobicity, i.e. phenanthrene, chrysene and benzo[a]pyrene, in East Asia. Temporally highly resolved PAH concentrations and particulate mass fractions were evaluated against observations. The WRF-Chem-PAH model is able to reasonably well simulate the concentration levels and particulate mass fractions of PAHs near the sources and at a remote outflow region of East Asia, in high spatial and temporal resolutions. Sensitivity study shows that the heterogeneous reaction with ozone and the homogeneous reaction with the nitrate radical significantly influence the fate and distributions of PAHs. The methods to implement new species and to correct the transport problems can be applied to other newly implemented species in WRF-Chem.

Core-SOL modelling of neon seeded JET discharges with the ITER-like wall

Energy Technology Data Exchange (ETDEWEB)

Telesca, G. [Department of Applied Physics, Ghent University (Belgium); EUROfusion Consortium, JET, Culham Science Centre, Abingdon (United Kingdom); Ivanova-Stanik, I.; Zagoerski, R.; Czarnecka, A. [Institute of Plasma Physics and Laser Microfusion, Warsaw (Poland); EUROfusion Consortium, JET, Culham Science Centre, Abingdon (United Kingdom); Brezinsek, S.; Huber, A.; Wiesen, S. [Forschungszentrum Juelich GmbH, Institut fuer Klima- und Energieforschung-Plasmaphysik, Juelich (Germany); EUROfusion Consortium, JET, Culham Science Centre, Abingdon (United Kingdom); Drewelow, P. [Max-Planck-Institut fuer Plasmaphysik, Greifswald (Germany); EUROfusion Consortium, JET, Culham Science Centre, Abingdon (United Kingdom); Giroud, C. [CCFE Culham, Abingdon (United Kingdom); EUROfusion Consortium, JET, Culham Science Centre, Abingdon (United Kingdom); Collaboration: JET EFDA contributors

2016-08-15

Five ELMy H-mode Ne seeded JET pulses have been simulated with the self-consistent core-SOL model COREDIV. In this five pulse series only the Ne seeding rate was changed shot by shot, allowing a thorough study of the effect of Ne seeding on the total radiated power and of its distribution between core and SOL tobe made. The increase in the simulations of the Ne seeding rate level above that achieved in experiments shows saturation of the total radiated power at a relatively low radiated-heating power ratio (f{sub rad} = 0.60) and a further increase of the ratio of SOL to core radiation, in agreement with the reduction of W release at high Ne seeding level. In spite of the uncertainties caused by the simplified SOL model of COREDIV (neutral model, absence of ELMs and slab model for the SOL), the increase of the perpendicular transport in the SOL with increasing Ne seeding rate, which allows to reproduce numerically the experimental distribution core-SOL of the radiated power, appears to be of general applicability. (copyright 2016 The Authors. Contributions to Plasma Physics published by Wiley-VCH Verlag GmbH and Co. KGaA Weinheim. This)

The SOL-2/Neto auxiliary protein modulates the function of AMPA-subtype ionotropic glutamate receptors.

Science.gov (United States)

Wang, Rui; Mellem, Jerry E; Jensen, Michael; Brockie, Penelope J; Walker, Craig S; Hoerndli, Frédéric J; Hauth, Linda; Madsen, David M; Maricq, Andres V

2012-09-06

The neurotransmitter glutamate mediates excitatory synaptic transmission by gating ionotropic glutamate receptors (iGluRs). AMPA receptors (AMPARs), a subtype of iGluR, are strongly implicated in synaptic plasticity, learning, and memory. We previously discovered two classes of AMPAR auxiliary proteins in C. elegans that modify receptor kinetics and thus change synaptic transmission. Here, we have identified another auxiliary protein, SOL-2, a CUB-domain protein that associates with both the related auxiliary subunit SOL-1 and with the GLR-1 AMPAR. In sol-2 mutants, behaviors dependent on glutamatergic transmission are disrupted, GLR-1-mediated currents are diminished, and GLR-1 desensitization and pharmacology are modified. Remarkably, a secreted variant of SOL-1 delivered in trans can rescue sol-1 mutants, and this rescue depends on in cis expression of SOL-2. Finally, we demonstrate that SOL-1 and SOL-2 have an ongoing role in the adult nervous system to control AMPAR-mediated currents. Copyright © 2012 Elsevier Inc. All rights reserved.

Mechanical compatibility of sol-gel annealing with titanium for orthopaedic prostheses.

Science.gov (United States)

Greer, Andrew I M; Lim, Teoh S; Brydone, Alistair S; Gadegaard, Nikolaj

2016-01-01

Sol-gel processing is an attractive method for large-scale surface coating due to its facile and inexpensive preparation, even with the inclusion of precision nanotopographies. These are desirable traits for metal orthopaedic prostheses where ceramic coatings are known to be osteoinductive and the effects may be amplified through nanotexturing. However there are a few concerns associated with the application of sol-gel technology to orthopaedics. Primarily, the annealing stage required to transform the sol-gel into a ceramic may compromise the physical integrity of the underlying metal. Secondly, loose particles on medical implants can be carcinogenic and cause inflammation so the coating needs to be strongly bonded to the implant. These concerns are addressed in this paper. Titanium, the dominant material for orthopaedics at present, is examined before and after sol-gel processing for changes in hardness and flexural modulus. Wear resistance, bending and pull tests are also performed to evaluate the ceramic coating. The findings suggest that sol-gel coatings will be compatible with titanium implants for an optimum temperature of 500 °C.

Characterization of the allergen Sol gem 2 from the fire ant venom, Solenopsis geminata

Directory of Open Access Journals (Sweden)

S Sukprasert

2012-01-01

Full Text Available Sol i 2 is a potent allergen in Solenopsis invicta venom, and most humans exhibit reactivity to it. The Sol gem 2 allergen found in the venom of the Thai tropical fire ant Solenopsis geminata was analysed in the present study. The protein was present in higher amounts than other proteins, as determined by SDS-PAGE, and presumably has allergenic properties similar to those of Sol i 2. Sol gem 2 molecular weight is 28 and 15 kDa, respectively, under non-reducing and reducing conditions, indicating that its native form is a dimer. LC-MS/MS analysis confirmed its similarity to Sol i 2. The mono/dimeric form of Sol gem 2 was determined to be relevant by proteomic approach and immunoblotting. An anti-Sol gem 2 antibody was produced in mice, with a titer greater than 1:800 according to the Western blotting analysis. The Sol gem 2-neutralising activity of this antibody was determined in crickets. The paralytic dose 50 (PD50 of crude S. geminata venom was elevated from 0.18 mg/g of body weight to more than 0.90 mg/g of body weight after preincubation with antibody at a ratio of 1:1. These results suggest that Sol gem 2 plays an important role in mediating the effects of the piperidine derivatives in the venom.

Opportunity's Surroundings on Sol 1798 (Polar)

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this 180-degree view of the rover's surroundings during the 1,798th Martian day, or sol, of Opportunity's surface mission (Feb. 13, 2009). North is on top. This view is presented as a polar projection with geometric seam correction. The rover had driven 111 meters (364 feet) southward on the preceding sol. Tracks from that drive recede northward in this view. For scale, the distance between the parallel wheel tracks is about 1 meter (about 40 inches). The terrain in this portion of Mars' Meridiani Planum region includes dark-toned sand ripples and lighter-toned bedrock.

Opportunity's Surroundings on Sol 1798 (Vertical)

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this 180-degree view of the rover's surroundings during the 1,798th Martian day, or sol, of Opportunity's surface mission (Feb. 13, 2009). North is on top. This view is presented as a vertical projection with geometric seam correction. The rover had driven 111 meters (364 feet) southward on the preceding sol. Tracks from that drive recede northward in this view. For scale, the distance between the parallel wheel tracks is about 1 meter (about 40 inches). The terrain in this portion of Mars' Meridiani Planum region includes dark-toned sand ripples and lighter-toned bedrock.

Structure of hybrid organic-inorganic sols for the preparation of hydrothermally stable membranes

Energy Technology Data Exchange (ETDEWEB)

Castricum, H.L.; Sah, A; Blank, D.H.A.; Ten Elshof, J.E. [Inorganic Materials Science, MESA Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Geenevasen, J.A.J. [Van ' t Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam (Netherlands); Kreiter, R.; Vente, J.F. [ECN Energy Efficiency in the Industry, Petten (Netherlands)

2008-06-15

A procedure for the preparation of hybrid sols for the synthesis of organic-inorganic microporous materials and thin film membranes is reported. We describe silane reactivity and sol structure for acid-catalysed colloidal sols from mixtures of either tetraethylorthosilicate (TEOS) and methyltriethoxysilane (MTES), or bis(triethoxysilyl)ethane (BTESE) and MTES. Early-stage hydrolysis and condensation rates of the individual silane precursors were followed with 29Si liquid NMR and structural characteristics of more developed sols were studied with Dynamic Light Scattering. Condensation was found to proceed at more or less similar rates for the different precursors. Homogeneously mixed hybrid colloids can therefore be formed from precursor mixtures. The conditions of preparation under which clear sols with low viscosity could be formed from BTESE/MTES were determined. These sols were synthesised at moderate water/silane and acid/silane ratios and could be applied for the coating of defect-free microporous membranes for molecular separations under hydrothermal conditions.

One-step sol-gel imprint lithography for guided-mode resonance structures.

Science.gov (United States)

Huang, Yin; Liu, Longju; Johnson, Michael; C Hillier, Andrew; Lu, Meng

2016-03-04

Guided-mode resonance (GMR) structures consisting of sub-wavelength periodic gratings are capable of producing narrow-linewidth optical resonances. This paper describes a sol-gel-based imprint lithography method for the fabrication of submicron 1D and 2D GMR structures. This method utilizes a patterned polydimethylsiloxane (PDMS) mold to fabricate the grating coupler and waveguide for a GMR device using a sol-gel thin film in a single step. An organic-inorganic hybrid sol-gel film was selected as the imprint material because of its relatively high refractive index. The optical responses of several sol-gel GMR devices were characterized, and the experimental results were in good agreement with the results of electromagnetic simulations. The influence of processing parameters was investigated in order to determine how finely the spectral response and resonant wavelength of the GMR devices could be tuned. As an example potential application, refractometric sensing experiments were performed using a 1D sol-gel device. The results demonstrated a refractive index sensitivity of 50 nm/refractive index unit. This one-step fabrication process offers a simple, rapid, and low-cost means of fabricating GMR structures. We anticipate that this method can be valuable in the development of various GMR-based devices as it can readily enable the fabrication of complex shapes and allow the doping of optically active materials into sol-gel thin film.

Sol-Gel Production; Proceedings of the First International Conference on Application and Commercialization of Sol-Gel Processing Held in Saarbruecken, Germany on 24-25 May 1993

National Research Council Canada - National Science Library

Schmidt, Helmut

1998-01-01

...; Sol-Gel Coatings on Large Glass Substrates for Multilayer Interference Systems; A SiO2-ZrO2 Gel Film doped with Organic Pigments Made by the Sol-Gel Method for Contrast Enhancement of Color Picture Tubes...

Impurity enrichment and radiative enhancement using induced SOL flow in DIII-D

International Nuclear Information System (INIS)

Wade, M.R.; West, W.P.; Wood, R.D.

1998-07-01

Experiments on DIII-D have demonstrated the efficacy of using induced scrap-off-layer (SOL) flow to preferentially enrich impurities in the divertor plasma. This SOL floe is produced through simultaneous deuterium gas injection at the midplane and divertor exhaust. Using this SOL flow, an improvement in enrichment (defined as the ratio of impurity fraction in the divertor to that in the plasma core) has been observed for all impurities in trace-level experiments (i.e., impurity level is non-perturbative), with the degree of improvement increasing with impurity atomic number. In the case of argon, exhaust gas enrichment using modest SOL flow is as high as 17. Using this induced SOL flow technique and argon injection, radiative plasmas have been produced that combine high radiation losses (P rad /P input > 70%), low core fuel dilution (Z eff E > 1.0 τ E,ITER93H )

Precision Measurement of the Rovibrational Energy-Level Structure of ^{4}He^{+}_{2}

Science.gov (United States)

Semeria, Luca; Jansen, Paul; Agner, Josef A.; Schmutz, Hansjürg; Merkt, Frederic

2017-06-01

He_{2}^{+} is a three-electron system for which highly accurate ab initio calculations are possible. The latest calculations of the rovibrational energies of He_{2}^{+} by Tung et al. have a reported accuracy of 120 MHz, although they do not include relativistic and quantum electrodynamics (QED) effects. We determined the rovibrational structure of ^{4}He^{+}_{2} from measurements of the Rydberg spectrum of metastable a ^3Σ_u^+ He_{2} (He^{*}_{2} hereafter) and Rydberg-series extrapolation using multichannel quantum-defect-theory. He^{*}_{2} molecules are produced in supersonic beams with velocities tunable down to about 100 m/s by combining a cryogenic supersonic-beam source with a multistage Zeeman decelerator. They are then excited to high-np Rydberg states by single-photon excitation. In the experiments, we use a pulsed uv laser system, with a near Fourier-transform-limited bandwidth of 150 MHz. The Zeeman deceleration reduces the systematic uncertainty arising from a possible Doppler shift and greatly simplifies the spectral assignment because of its spin-rotational state selectivity. Results will be presented on the rotational structure of the lowest three vibrational levels of He^{+}_{2}. The unprecedented accuracy that we have obtained for the v^{+}=0 rotational intervals of He_{2}^{+} enables the quantification of the relativistic and QED corrections by comparison with the results of Tung et al.^a W.-C. Tung, M. Pavanello and L. Adamowicz, J. Chem. Phys., 136, 104309, 2012. C. Jungen, Elements of Quantum Defect Theory, in : Handbook of High-resolution Spectroscopy, 2001. D. Sprecher, J. Liu, T. Krähenmann, M. Schäfer, and F. Merkt, J. Chem. Phys., 140, 064304, 2014. A. W. Wiederkehr, S. D. Hogan, M. Andrist, H. Schmutz, B. Lambillotte, J. A. Agner, and F. Merkt., J. Chem. Phys., 135, 214202, 2011. M. Motsch, P. Jansen, J. A. Agner, H. Schmutz, and F. Merkt, Phys. Rev. A, 89, 043420, 2014. P. Jansen, L. Semeria, L. E. Hofer, S. Scheidegger, J. A. Agner

Laboratory Testing of Silica Sol Grout in Coal Measure Mudstones

Directory of Open Access Journals (Sweden)

Dongjiang Pan

2016-11-01

Full Text Available The effectiveness of silica sol grout on mudstones is reported in this paper. Using X-ray diffraction (XRD, the study investigates how the silica sol grout modifies mudstone mineralogy. Micropore sizes and mechanical properties of the mudstone before and after grouting with four different materials were determined with a surface area/porosity analyser and by uniaxial compression. Tests show that, after grouting, up to 50% of the mesopore volumes can be filled with grout, the dominant pore diameter decreases from 100 nm to 10 nm, and the sealing capacity is increased. Uniaxial compression tests of silica sol grouted samples shows that their elastic modulus is 21%–38% and their uniaxial compressive strength is 16%–54% of the non-grouted samples. Peak strain, however, is greater by 150%–270%. After grouting, the sample failure mode changes from brittle to ductile. This paper provides an experimental test of anti-seepage and strengthening properties of silica sol.

A utilização de materiais obtidos pelo processo de sol-gel na construção de biossensores The utilization of materials obtained by the sol-gel process in biosensors construction

Directory of Open Access Journals (Sweden)

Antonio A. S. Alfaya

2002-09-01

Full Text Available The use of sol-gel materials to develop new biosensors has received great attention due to its characteristics and versatility of sol-gel process. An overview is presented of the state-of-the-art of electrochemical biosensors employing sol-gel materials. Low-temperature, porous sol-gel ceramics represent a new class for the immobilization of biomolecules. The rational design of sol-gel sensing materials, based on the judicious choice of the starting alkoxide, encapsulated reagents, and preparation conditions, allows tailoring of material properties in a wide range, and offers great potential for the development of electrochemical biosensors.

Comment on “Stationary self-focusing of Gaussian laser beam in relativistic thermal quantum plasma” [Phys. Plasmas 20, 072703 (2013)

International Nuclear Information System (INIS)

Habibi, M.; Ghamari, F.

2014-01-01

Patil and Takale in their recent article [Phys. Plasmas 20, 072703 (2013)], by evaluating the quantum dielectric response in thermal quantum plasma, have modeled the relativistic self-focusing of Gaussian laser beam in a plasma. We have found that there are some important shortcomings and fundamental mistakes in Patil and Takale [Phys. Plasmas 20, 072703 (2013)] that we give a brief description about them and refer readers to important misconception about the use of the Fermi temperature in quantum plasmas, appearing in Patil and Takale [Phys. Plasmas 20, 072703 (2013)

Reply to the 'Comment on "Revisiting the definition of local hardness and hardness kernel"' by C. Morell, F. Guégan, W. Lamine, and H. Chermette, Phys. Chem. Chem. Phys., 2018, 20, DOI.

Science.gov (United States)

Franco-Pérez, Marco; Polanco-Ramírez, Carlos A; Gázquez, José L; Ayers, Paul W

2018-03-28

This reply complements the comment of Guégan et al. about our recent work on the revision of the local hardness and the hardness kernel concepts. Guegan et al. analyze our work using a Taylor series expansion of the energy as a functional of the electron density, to show that our procedure opens a new way to define local descriptors. In this contribution we show that the strategy we followed for the local hardness and the hardness kernel is even more general, and that it can be used to derive from a global response function its corresponding local and non-local counterparts by: (1) requiring that the integral over one of the two variables that characterizes the non-local function leads to the local function, and that the integral over the local function leads to the global response index, and (2) assuming that the global and local functions are related through the electronic density, by making use of the chain rule for functional derivatives.

A New WRF-Chem Treatment for Studying Regional Scale Impacts of Cloud-Aerosol Interactions in Parameterized Cumuli

Energy Technology Data Exchange (ETDEWEB)

Berg, Larry K.; Shrivastava, ManishKumar B.; Easter, Richard C.; Fast, Jerome D.; Chapman, Elaine G.; Liu, Ying

2015-01-01

A new treatment of cloud-aerosol interactions within parameterized shallow and deep convection has been implemented in WRF-Chem that can be used to better understand the aerosol lifecycle over regional to synoptic scales. The modifications to the model to represent cloud-aerosol interactions include treatment of the cloud dropletnumber mixing ratio; key cloud microphysical and macrophysical parameters (including the updraft fractional area, updraft and downdraft mass fluxes, and entrainment) averaged over the population of shallow clouds, or a single deep convective cloud; and vertical transport, activation/resuspension, aqueous chemistry, and wet removal of aerosol and trace gases in warm clouds. Thesechanges have been implemented in both the WRF-Chem chemistry packages as well as the Kain-Fritsch cumulus parameterization that has been modified to better represent shallow convective clouds. Preliminary testing of the modified WRF-Chem has been completed using observations from the Cumulus Humilis Aerosol Processing Study (CHAPS) as well as a high-resolution simulation that does not include parameterized convection. The simulation results are used to investigate the impact of cloud-aerosol interactions on the regional scale transport of black carbon (BC), organic aerosol (OA), and sulfate aerosol. Based on the simulations presented here, changes in the column integrated BC can be as large as -50% when cloud-aerosol interactions are considered (due largely to wet removal), or as large as +35% for sulfate in non-precipitating conditions due to the sulfate production in the parameterized clouds. The modifications to WRF-Chem version 3.2.1 are found to account for changes in the cloud drop number concentration (CDNC) and changes in the chemical composition of cloud-drop residuals in a way that is consistent with observations collected during CHAPS. Efforts are currently underway to port the changes described here to WRF-Chem version 3.5, and it is anticipated that they

Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions

Directory of Open Access Journals (Sweden)

João Manuel Marques Cordeiro

1998-11-01

Full Text Available Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 (1983 926] to reproduce the newest structural picture of liquid water. The results were compared with recent neutron diffraction data [Soper; Bruni and Ricci; J. Chem. Phys., 106 (1997 247]. The influence of the computational conditions on the thermodynamic and structural results obtained with this model was also analyzed. The findings were compared with the original ones from Jorgensen et al [above-cited reference plus Mol. Phys., 56 (1985 1381]. It is notice that the thermodynamic results are dependent on the boundary conditions used, whereas the usual radial distribution functions g(O/O(r and g(O/H(r do not depend on them.

Effect of sol concentration on the structural, morphological, optical and photoluminescence properties of zirconia thin films

International Nuclear Information System (INIS)

Joy, K.; Maneeshya, L.V.; Thomas, Jijimon K.; Thomas, P.V.

2012-01-01

ZrO 2 thin films were deposited on quartz substrates from 10 wt.%, 20 wt.% and 40 wt.% solutions of Zirconium-n-butoxide in isopropanol by sol–gel dip-coating technique. Higher concentrated sols of 20 wt.% and 40 wt.% exhibited faster gelation, where as 10 wt.% sol remained stable for two months and films synthesized from this sol remained transparent and continuous even for 12 coatings. Ellipsometric study revealed that refractive index of the films increased with increase in sol concentration which is ascribed to the decrease in porosity. X-ray diffraction study showed that a tailoring of grain size from 7.9 to 39.2 nm is possible with increase in sol concentration. Atomic force microscopy studies showed a change in growth mode from vertical to lateral mode with increase in sol concentration. The film surface revealed positive skewness and high kurtosis values which make them favorable for tribological applications. The average optical transmittance in the visible region is highest (greater than 90%) for the film deposited from 10 wt.% sol. The optical band gap decreased from 5.74 to 5.62 eV with increase in the sol concentration. Photoluminescence (PL) spectra of the films exhibit an increase in the emission intensity with increase in sol concentration which substantiates better crystalline quality of the film deposited from 40 wt.% sol and increase in oxygen vacancies. The “Red shift” of the PL spectra with increase in sol concentration originates from the increase in the grain size with sol concentration which makes it suitable for generation of solid state lighting in light emitting diode. - Highlights: ► ZrO 2 thin films were deposited on quartz substrates by sol-gel method. ► Control of grain size with sol concentration. ► Microstructure studies showed a change in growth mode from vertical to lateral mode. ► The optical band gap decreased with increase in grain size and sol concentration. ► Dependence of photoluminescence on particle size

Resonance Fluorescence of Many Interacting Adatoms at a Metal Surface.

Science.gov (United States)

1983-06-01

we must know the complex function f(d , which can be determined by the Sommerfeld-Hertz vector procedure,2 M 2 1 24 ,+ 2 sp (W p W2 CA) 4 62 {-L...Chem. Phys. 37: 1 (1978). 6. J. H. Eberly, Atomic Relaxation in the Presence of Intense Partially Coherent Radiation Feilds , Phys. Rev. Lett. 37

An investigation of methods for injecting emissions from boreal wildfires using WRF-Chem during ARCTAS

Science.gov (United States)

Sessions, W. R.; Fuelberg, H. E.; Kahn, R. A.; Winker, D. M.

2011-06-01

The Weather Research and Forecasting Model (WRF) is considered a "next generation" mesoscale meteorology model. The inclusion of a chemistry module (WRF-Chem) allows transport simulations of chemical and aerosol species such as those observed during NASA's Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS) in 2008. The ARCTAS summer deployment phase during June and July coincided with large boreal wildfires in Saskatchewan and Eastern Russia. One of the most important aspects of simulating wildfire plume transport is the height at which emissions are injected. WRF-Chem contains an integrated one-dimensional plume rise model to determine the appropriate injection layer. The plume rise model accounts for thermal buoyancy associated with fires and local atmospheric stability. This paper describes a case study of a 10 day period during the Spring phase of ARCTAS. It compares results from the plume model against those of two more traditional injection methods: Injecting within the planetary boundary layer, and in a layer 3-5 km above ground level. Fire locations are satellite derived from the GOES Wildfire Automated Biomass Burning Algorithm (WF_ABBA) and the MODIS thermal hotspot detection. Two methods for preprocessing these fire data are compared: The prep_chem_sources method included with WRF-Chem, and the Naval Research Laboratory's Fire Locating and Monitoring of Burning Emissions (FLAMBE). Results from the simulations are compared with satellite-derived products from the AIRS, MISR and CALIOP sensors. When FLAMBE provides input to the 1-D plume rise model, the resulting injection heights exhibit the best agreement with satellite-observed injection heights. The FLAMBE-derived heights are more realistic than those utilizing prep_chem_sources. Conversely, when the planetary boundary layer or the 3-5 km a.g.l. layer were filled with emissions, the resulting injection heights exhibit less agreement with observed plume heights

Waveguide fabrication in UV-photocurable sol-gel materials: Influence of the photoinitiating system

International Nuclear Information System (INIS)

Versace, D.L.; Oubaha, M.; Copperwhite, R.; Croutxe-Barghorn, C.; MacCraith, B.D.

2008-01-01

In this paper we identify and explain the different chemical interactions involved between a sol-gel matrix and photoinitiators used in the fabrication of optical waveguides. A well-established sol-gel matrix composed of 3-methacryloxypropyltrimethoxysilane, zirconium n-propoxide and methacrylic acid was developed, and two different photoinitiators (Irgacure (registered) 819 and 1800) were added to the host matrix. Optical microscopy was used to characterise the structure of the waveguides as a function of the photoinitiator nature and concentration, and aging of the hybrid sol-gel material. It is clearly demonstrated that the width of the waveguides is strongly influenced by the sol aging. Furthermore, it is shown that degradation of photoinitiators occurs during the sol-gel process. Oxidation of the phosphonyl groups by the zirconium complex accounts for this results

Photodissociation of OCS: deviations between theory and experiment, and the importance of higher order correlation effects.

Science.gov (United States)

Schmidt, J A; Olsen, J M H

2014-11-14

The photodissociation of carbonyl sulfide (OCS) was investigated theoretically in a series of studies by Schmidt and co-workers. Initial studies [J. A. Schmidt, M. S. Johnson, G. C. McBane, and R. Schinke, J. Chem. Phys. 136, 131101 (2012); J. A. Schmidt, M. S. Johnson, G. C. McBane, and R. Schinke, J. Chem. Phys. 137, 054313 (2012)] found photodissociation in the first UV-band to occur mainly by excitation of the 2(1)A' (A) excited state. However, in a later study [G. C. McBane, J. A. Schmidt, M. S. Johnson, and R. Schinke, J. Chem. Phys. 138, 094314 (2013)] it was found that a significant fraction of photodissociation must occur by excitation of 1(1)A″ (B) excited state to explain the product angular distribution. The branching between excitation of the A and B excited states is determined by the magnitude of the transition dipole moment vectors in the Franck-Condon region. This study examines the sensitivity of these quantities to changes in the employed electronic structure methodology. This study benchmarks the methodology employed in previous studies against highly correlated electronic structure methods (CC3 and MRAQCC) and provide evidence in support of the picture of the OCS photodissociation process presented in [G. C. McBane, J. A. Schmidt, M. S. Johnson, and R. Schinke, J. Chem. Phys. 138, 094314 (2013)] showing that excitation of A and B electronic states both contribute significantly to the first UV absorption band of OCS. In addition, this study presents evidence in support of the assertion that the A state potential energy surface employed in previous studies underestimates the energy at highly bent geometries (γ ∼ 70°) leading to overestimated rotational energy in the product CO.

Photodissociation of OCS: Deviations between theory and experiment, and the importance of higher order correlation effects

International Nuclear Information System (INIS)

Schmidt, J. A.; Olsen, J. M. H.

2014-01-01

The photodissociation of carbonyl sulfide (OCS) was investigated theoretically in a series of studies by Schmidt and co-workers. Initial studies [J. A. Schmidt, M. S. Johnson, G. C. McBane, and R. Schinke, J. Chem. Phys. 136, 131101 (2012); J. A. Schmidt, M. S. Johnson, G. C. McBane, and R. Schinke, J. Chem. Phys. 137, 054313 (2012)] found photodissociation in the first UV-band to occur mainly by excitation of the 2 1 A ′ (A) excited state. However, in a later study [G. C. McBane, J. A. Schmidt, M. S. Johnson, and R. Schinke, J. Chem. Phys. 138, 094314 (2013)] it was found that a significant fraction of photodissociation must occur by excitation of 1 1 A ″ (B) excited state to explain the product angular distribution. The branching between excitation of the A and B excited states is determined by the magnitude of the transition dipole moment vectors in the Franck-Condon region. This study examines the sensitivity of these quantities to changes in the employed electronic structure methodology. This study benchmarks the methodology employed in previous studies against highly correlated electronic structure methods (CC3 and MRAQCC) and provide evidence in support of the picture of the OCS photodissociation process presented in [G. C. McBane, J. A. Schmidt, M. S. Johnson, and R. Schinke, J. Chem. Phys. 138, 094314 (2013)] showing that excitation of A and B electronic states both contribute significantly to the first UV absorption band of OCS. In addition, this study presents evidence in support of the assertion that the A state potential energy surface employed in previous studies underestimates the energy at highly bent geometries (γ ∼ 70°) leading to overestimated rotational energy in the product CO

The ChemChar process

International Nuclear Information System (INIS)

Manahan, S.E.; Kinner, L.L.; Larsen, D.W.

1992-01-01

This paper reports on reverse-burn gasification is a thermochemical process that offers a number of advantages over conventional incineration for the treatment of a variety of waste materials. Patented as the ChemChar Process, reverse-burn gasification can treat wastes in the forms of solids, liquids, sludges, and soils. Waste constituents are destroyed by conversion to a combustible gas and to a dry, inert, carbonaceous solid which is either non-hazardous or can be readily mixed with cement to prevent leaching of the radioactive, toxic, or heavy metal constituents that are retained in the char residue or ash. In this way, reverse-burn gasification can be a very effective method for treating organic waste sludges containing heavy metals and mixed wastes consisting of hazardous chemicals contaminated with radioactive substances. As with any gasification waste treatment process, reverse-burn gasification offers inherent advantages in the areas of destruction efficiency and emissions control. This is because, instead of an exhaust gas that must treated to control emissions, gasification produces a combustible gas that is burned. Trace levels of contaminants are destroyed in burning the gas, and a catalyst may be employed, if necessary

Untitled

Indian Academy of Sciences (India)

Gouterman M. 1978 in The porphyrins (ed.) D Dolphin (New York: Academic Press) vol.3, pp. 157–231. Gouterman M, Schwarz F P, Smith PD and Dolphin D 1973 J. Chem. Phys. 59 676. Merkel P. P and Kearns D R 1972 J. Am. Chem. Soc. 94 7241. Norris Jr J R and Meiser D (eds) 1989 Photochemical emergy conversion ...

Time for a Change; Spirit's View on Sol 1843 (Stereo)

Science.gov (United States)

2009-01-01

[figure removed for brevity, see original site] Left-eye view of a color stereo pair for PIA11973 [figure removed for brevity, see original site] Right-eye view of a color stereo pair for PIA11973 NASA's Mars Exploration Rover Spirit used its navigation camera to take the images that have been combined into this stereo, full-circle view of the rover's surroundings during the 1,843rd Martian day, or sol, of Spirit's surface mission (March 10, 2009). South is in the middle. North is at both ends. This view combines images from the left-eye and right-eye sides of the navigation camera. It appears three-dimensional when viewed through red-blue glasses with the red lens on the left. The rover had driven 36 centimeters downhill earlier on Sol 1854, but had not been able to get free of ruts in soft material that had become an obstacle to getting around the northeastern corner of the low plateau called 'Home Plate.' The Sol 1854 drive, following two others in the preceding four sols that also achieved little progress in the soft ground, prompted the rover team to switch to a plan of getting around Home Plate counterclockwise, instead of clockwise. The drive direction in subsequent sols was westward past the northern edge of Home Plate. This view is presented as a cylindrical-perspective projection with geometric seam correction.

Porous alumina scaffold produced by sol-gel combined polymeric sponge method

Science.gov (United States)

Hasmaliza, M.; Fazliah, M. N.; Shafinaz, R. J.

2012-09-01

Sol gel is a novel method used to produce high purity alumina with nanometric scale. In this study, three-dimensional porous alumina scaffold was produced using sol-gel polymeric sponge method. Briefly, sol gel alumina was prepared by evaporation and polymeric sponge cut to designated sizes were immersed in the sol gel followed by sintering at 1250 and 1550°C. In order to study the cell interaction, the porous alumina scaffold was sterilized using autoclave prior to Human Mesenchymal Stem Cells (HMSCs) seeding on the scaffold and the cell proliferation was assessed by alamarBlue® assay. SEM results showed that during the 21 day period, HMSCs were able to attach on the scaffold surface and the interconnecting pores while maintaining its proliferation. These findings suggested the potential use of the porous alumina produced as a scaffold for implantation procedure.

Properties of Zn O/Cr thin films prepared by Sol-Gel; Propiedades de peliculas delgadas ZnO/Cr preparadas por Sol-Gel

Energy Technology Data Exchange (ETDEWEB)

Tirado G, S.; Olvera A, R., E-mail: tirado@esfm.ipn.mx [IPN, Escuela Superior de Fisica y Matematicas, Edificio 9, Unidad Profesional A. L. M., San Pedro Zacatenco, 07788 Mexico D. F. (Mexico)

2014-08-15

Zn O films and those superficially modified with chromium were deposited on substrates of soda-lime glass, using the Sol-Gel process and the repeated immersion method. Starting from dehydrated zinc acetate was prepared a solution to 0.6 M to ambient temperature in 2-methoxyethanol and monoethanolamine (Mea) stirring magnetically. The Sol was prepared with an aging to seven days and was used to grow a films group with thickness to eight immersions. These same films were superficially modified with several depositions of a chromium nitrate Sol dissolved in ethanol to low concentration. The Zn O films were structurally characterized by X-ray diffraction, its chemical composition by energy dispersive X-ray spectroscopy and its morphology by scanning electron microscopy and atomic force microscopy, as well as their optical properties by UV-vis. Of the obtained results are proposed possible applications. (author)

Salt-assisted and salt-suppressed sol-gel transitions of methylcellulose in water.

Science.gov (United States)

Xu, Y; Wang, C; Tam, K C; Li, L

2004-02-03

The effects of various salts on the sol-gel transition of aqueous methylcellulose (MC) solutions have been studied systematically by means of a micro differential scanning calorimeter. It was found that the heating process was endothermic while the cooling process was exothermic for both MC solutions with and without salts. The addition of salts did not change the patterns of gelation and degelation of MC. However, the salts could shift the sol-gel transition and the gel-sol transition to lower or higher temperatures from a pure MC solution, depending on the salt type. These opposite effects were termed the salt-assisted and salt-suppressed sol-gel transitions. Either the salt-assisted transition or the salt-suppressed sol-gel transition was a function of salt concentration. In addition, each salt was found to have its own concentration limit for producing a stable aqueous solution of MC at a given concentration of MC, which was related to the anionic charge density of the salt. Cations were proved to have weaker effects than anions. The "salt-out strength", defined as the salt effect per mole of anion, was obtained for each anion studied. The thermodynamic mechanisms involved in the salt-assisted and salt-suppressed sol-gel transitions are discussed.

Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

DEFF Research Database (Denmark)

Svendsen, Casper Steinmann; Blædel, Kristoffer; Christensen, Anders S

2013-01-01

An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiq......An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules...... such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase....

Communication: Unraveling the 4He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@4He300/TiO2(110)

Science.gov (United States)

de Lara-Castells, María Pilar; Aguirre, Néstor F.; Stoll, Hermann; Mitrushchenkov, Alexander O.; Mateo, David; Pi, Martí

2015-04-01

An ab-initio-based methodological scheme for He-surface interactions and zero-temperature time-dependent density functional theory for superfluid 4He droplets motion are combined to follow the short-time collision dynamics of the Au@4He300 system with the TiO2(110) surface. This composite approach demonstrates the 4He droplet-assisted sticking of the metal species to the surface at low landing energy (below 0.15 eV/atom), thus providing the first theoretical evidence of the experimentally observed 4He droplet-mediated soft-landing deposition of metal nanoparticles on solid surfaces [Mozhayskiy et al., J. Chem. Phys. 127, 094701 (2007) and Loginov et al., J. Phys. Chem. A 115, 7199 (2011)].

Reconciling semiclassical and Bohmian mechanics. V. Wavepacket dynamics

International Nuclear Information System (INIS)

Poirier, Bill

2008-01-01

In previous articles [B. Poirier J. Chem. Phys. 121, 4501 (2004); C. Trahan and B. Poirier, ibid. 124, 034115 (2006); 124, 034116 (2006); B. Poirier and G. Parlant, J. Phys. Chem. A 111, 10400 (2007)] a bipolar counterpropagating wave decomposition, ψ=ψ + +ψ - , was presented for stationary states ψ of the one-dimensional Schroedinger equation, such that the components ψ ± approach their semiclassical Wentzel-Kramers-Brillouin analogs in the large action limit. The corresponding bipolar quantum trajectories are classical-like and well behaved, even when ψ has many nodes, or is wildly oscillatory. In this paper, the method is generalized for time-dependent wavepacket dynamics applications and applied to several benchmark problems, including multisurface systems with nonadiabatic coupling

Development of a Grid-Independent Geos-Chem Chemical Transport Model (v9-02) as an Atmospheric Chemistry Module for Earth System Models

Science.gov (United States)

Long, M. S.; Yantosca, R.; Nielsen, J. E; Keller, C. A.; Da Silva, A.; Sulprizio, M. P.; Pawson, S.; Jacob, D. J.

2015-01-01

The GEOS-Chem global chemical transport model (CTM), used by a large atmospheric chemistry research community, has been re-engineered to also serve as an atmospheric chemistry module for Earth system models (ESMs). This was done using an Earth System Modeling Framework (ESMF) interface that operates independently of the GEOSChem scientific code, permitting the exact same GEOSChem code to be used as an ESM module or as a standalone CTM. In this manner, the continual stream of updates contributed by the CTM user community is automatically passed on to the ESM module, which remains state of science and referenced to the latest version of the standard GEOS-Chem CTM. A major step in this re-engineering was to make GEOS-Chem grid independent, i.e., capable of using any geophysical grid specified at run time. GEOS-Chem data sockets were also created for communication between modules and with external ESM code. The grid-independent, ESMF-compatible GEOS-Chem is now the standard version of the GEOS-Chem CTM. It has been implemented as an atmospheric chemistry module into the NASA GEOS- 5 ESM. The coupled GEOS-5-GEOS-Chem system was tested for scalability and performance with a tropospheric oxidant-aerosol simulation (120 coupled species, 66 transported tracers) using 48-240 cores and message-passing interface (MPI) distributed-memory parallelization. Numerical experiments demonstrate that the GEOS-Chem chemistry module scales efficiently for the number of cores tested, with no degradation as the number of cores increases. Although inclusion of atmospheric chemistry in ESMs is computationally expensive, the excellent scalability of the chemistry module means that the relative cost goes down with increasing number of cores in a massively parallel environment.

ARPA-NRL Laser Program - Semiannual Technical Report to Defense Advanced Research Projects Agency, 1 January 1974-30 June 1974

Science.gov (United States)

1975-04-01

Johnson and R.G, Fijw!’r, I. Chem. I’hys P. Millet , i. Salamero, n. Brunei, J. Goly, Ü. Bl.inc, and J, L. fuysslri...Chem Phys. 53, 1004 (1970). i «. wnem. ’Reference 4. ’P. Millet , Y. Salamero, H. Brunei, ,1. Galv. D. Blanc and J.L. reysster, J, Chem...1973) . 7. N. Djeu and R. Burnham, to be published. 8. P. Jean , M. Martin, J.P. Barrat, and J.L. Cojan, Compt. Rend. 264B, 609 (1967). 9. J.P

Bio-indicateurs de la fertilité des sols et la perception paysanne à l ...

African Journals Online (AJOL)

SARAH

30 mai 2015 ... d'identifier des bio-indicateurs des sols fertiles et des sols dégradés selon la perception paysanne et des paramètres ..... effet, une augmentation du stock hydrique du sol à ... Fonctionnement et gestion des écosystèmes.

Transport barrier fluctuations governed by SOL turbulence spreading

International Nuclear Information System (INIS)

Ghendrih, Ph.; Sarazin, Y.; Ciraolo, G.; Darmet, G.; Garbet, X.; Grangirard, V.; Tamain, P.; Benkadda, S.; Beyer, P.

2007-01-01

Turbulence spreading, namely turbulent transport extending into a stable region is reported both for the flat density profiles in the far SOL and into a modeled H-mode barrier. It is shown that due to turbulence penetration, the pedestal width fluctuates and that its effective width is a factor 2 smaller than the linear predicted width. Turbulence overshooting throughout the pedestal leads to a non-vanishing turbulent transport within the barrier and provides a coupling of core and SOL turbulence despite the transport barrier

Improving Science Teacher Preparation through the APS PhysTEC and NSF Noyce Programs

Science.gov (United States)

Williams, Tasha; Tyler, Micheal; van Duzor, Andrea; Sabella, Mel

2013-03-01

Central to the recruitment of students into science teaching at a school like CSU, is a focus on the professional nature of teaching. The purpose of this focus is twofold: it serves to change student perceptions about teaching and it prepares students to become teachers who value continued professional development and value the science education research literature. The Noyce and PhysTEC programs at CSU place the professional nature of teaching front and center by involving students in education research projects, paid internships, attendance at conferences, and participation in a new Teacher Immersion Institute and a Science Education Journal Reading Class. This poster will focus on specific components of our teacher preparation program that were developed through these two programs. In addition we will describe how these new components provide students with diverse experiences in the teaching of science to students in the urban school district. Supported by the NSF Noyce Program (0833251) and the APS PhysTEC Program.

Alkali trace elements in Gale crater, Mars, with ChemCam: Calibration update and geological implications

Science.gov (United States)

Payré, V.; Fabre, C.; Cousin, A.; Sautter, V.; Wiens, R. C.; Forni, O.; Gasnault, O.; Mangold, N.; Meslin, P.-Y.; Lasue, J.; Ollila, A.; Rapin, W.; Maurice, S.; Nachon, M.; Le Deit, L.; Lanza, N.; Clegg, S.

2017-03-01

The Chemistry Camera (ChemCam) instrument onboard Curiosity can detect minor and trace elements such as lithium, strontium, rubidium, and barium. Their abundances can provide some insights about Mars' magmatic history and sedimentary processes. We focus on developing new quantitative models for these elements by using a new laboratory database (more than 400 samples) that displays diverse compositions that are more relevant for Gale crater than the previous ChemCam database. These models are based on univariate calibration curves. For each element, the best model is selected depending on the results obtained by using the ChemCam calibration targets onboard Curiosity. New quantifications of Li, Sr, Rb, and Ba in Gale samples have been obtained for the first 1000 Martian days. Comparing these data in alkaline and magnesian rocks with the felsic and mafic clasts from the Martian meteorite NWA7533—from approximately the same geologic period—we observe a similar behavior: Sr, Rb, and Ba are more concentrated in soluble- and incompatible-element-rich mineral phases (Si, Al, and alkali-rich). Correlations between these trace elements and potassium in materials analyzed by ChemCam reveal a strong affinity with K-bearing phases such as feldspars, K-phyllosilicates, and potentially micas in igneous and sedimentary rocks. However, lithium is found in comparable abundances in alkali-rich and magnesium-rich Gale rocks. This very soluble element can be associated with both alkali and Mg-Fe phases such as pyroxene and feldspar. These observations of Li, Sr, Rb, and Ba mineralogical associations highlight their substitution with potassium and their incompatibility in magmatic melts.

Novel hybrid sol-gel coatings for corrosion protection of AZ31B magnesium alloy

International Nuclear Information System (INIS)

Lamaka, S.V.; Montemor, M.F.; Galio, A.F.; Zheludkevich, M.L.; Trindade, C.; Dick, L.F.; Ferreira, M.G.S.

2008-01-01

This work aims to develop and study new anticorrosion films for AZ31B magnesium alloy based on the sol-gel coating approach. Hybrid organic-inorganic sols were synthesized by copolymerization of epoxy-siloxane and titanium or zirconium alkoxides. Tris(trimethylsilyl) phosphate was also used as additive to confer additional corrosion protection to magnesium-based alloy. A sol-gel coating, about 5-μm thick, shows good adhesion to the metal substrate and prevents corrosion attack in 0.005 M NaCl solution for 2 weeks. The sol-gel coating system doped with tris(trimethylsilyl)-phosphate revealed improved corrosion protection of the magnesium alloy due to formation of hydrolytically stable Mg-O-P chemical bonds. The structure and the thickness of the sol-gel film were characterized by transmission electron microscopy (TEM) and scanning electron microscopy (SEM). The corrosion behaviour of AZ31B substrates pre-treated with the sol-gel derived hybrid coatings was tested by electrochemical impedance spectroscopy (EIS). The chemical composition of the silylphosphate-containing sol-gel film at different depths was investigated by X-ray photoelectron spectroscopy (XPS) with depth profiling

Formulation and evaluation of antimicrobial activity of Morus alba sol-gel against periodontal pathogens

Directory of Open Access Journals (Sweden)

Shilpa Gunjal

2015-01-01

Full Text Available Background: Periodontitis has a multifactorial etiology, with primary etiologic agents being pathogenic bacteria that reside in the subgingival area. Recent advances in the field of alternative medicine introduced various herbal products for the treatment of periodontitis. Aim: To assess and compare the antimicrobial activity of Morus alba sol-gel with chlorhexidine sol-gel against ATCC standard strains of Aggregatibacter actinomycetemcomitans, Porphyromonas gingivalis, and Tannerella forsythia. Materials and Methods: Crude extract of Morus alba leaves was prepared by Soxhlet method by using ethanol as a solvent. Phytochemical screening of the crude extract of M. alba was performed to check the various chemical constituents. M. alba sol-gel and chlorhexidine sol-gel were formulated using Pluronic f127 and Pluronic f108 and compared for their antimicrobial activity. The minimum inhibitory concentration of both the gels was performed using agar well diffusion technique. Results: The minimum inhibitory concentration of M. alba sol-gel and chlorhexidine sol-gel against A. actinomycetemcomitans is 19 and 17 mm, T. forsythia is 12 and 21 mm, and P. gingivalis is 16 and 18 mm, respectively. Conclusion: Both M. alba and chlorhexidine sol-gel exhibited potent antimicrobial activity against periodontal pathogens.

Sol-gel antireflective coating on plastics

Science.gov (United States)

Ashley, Carol S.; Reed, Scott T.

1990-01-01

An antireflection film made from a reliquified sol-gel hydrolyzation, condensation polymeric reaction product of a silicon, alkoxides and/or metal alkoxides, or mixtures thereof. The film is particularly useful for coating plastics.

Patterned transparent zinc oxide films produced by sol-gel embossing

Energy Technology Data Exchange (ETDEWEB)

Rao, J.; Koh, L.H.K.; Crean, G.M. [Tyndall National Institute, Lee Maltings, Prospect Row, Cork (Ireland); Department of Microelectronic Engineering, University College Cork, Cork (Ireland); O' Brien, S. [Tyndall National Institute, Lee Maltings, Prospect Row, Cork (Ireland); Winfield, R.J.

2008-08-15

A low cost zinc oxide embossing technique is reported as a method of fabricating structures relevant to a variety of applications. A zinc based sol-gel material was prepared from zinc acetate[Zn(C{sub 2}H{sub 3}O{sub 2}){sub 2}], monoethanolamine[H{sub 2}NC{sub 2}H{sub 4}OH] and isopropanol. The sol-gel was cast into a polydimethylsiloxane (PDMS) mould a track design, placed in contact with the substrate and dried under vacuum at 70 C for 3 hours. The formed track pattern was further densified to provide a stable conductor film that retained the embossed shape. An optimum Zn sol-gel content of 0.6 M was identified. The embossed films had a transparency of greater than 83% in the visible region. The optical bandgap energy was evaluated to be 3.306 eV. The influence of ZnO sol-gel film synthesis and embossing parameters on the microstructure, morphology and optical transparency of fabricated structures is described. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Analysis of the laser photoelectron spectrum of CH-2

International Nuclear Information System (INIS)

Bunker, P.R.; Sears, T.J.

1985-01-01

We have simulated the photoelectron spectrum of CH - 2 using the model described previously [Sears and Bunker, J. Chem. Phys. 79, 5265 (1983)]. The optimization of the fit of the simulated spectrum to the recently observed spectrum of Lineberger and co-workers [J. Chem. Phys. 81, 1048 (1984) and preceding paper] has enabled us to determine the rotation-bending energy levels of triplet CH 2 over an energy range of more than 1 eV. It has also enabled us to determine that the rotational temperature of the CH - 2 in the experiment is 220 K and that, for v 2 = 1, the vibrational temperature is 680 K. For CH - 2 we determine that a/sub e/ = 103 0 and that ν 2 = 1230 cm -1 . The singlet--triplet splitting in methylene is determined to be 3150 +- 30 cm -1 (0.3905 +- 0.004 eV, 9.01 +- 0.09 kcal/mol) from the photoelectron spectrum, in excellent agreement with the more accurate value previously obtained from LMR spectroscopy [McKellar et al., J. Chem. Phys. 79, 5251 (1983)] of 3165 +- 20 cm -1 (0.3924 +- 0.0025 eV, 9.05 +- 0.06 kcal/mol), and the electron affinity of triplet CH 2 is determined to be 0.652 +- 0.006 eV

Infrared Spectroscopy of Two Isomers of the OCS-CS_{2} Complex

Science.gov (United States)

Oliaee, J. N.; Dehghany, M.; Afshari, Mahin; Moazzen-Ahmadi, N.; McKellar, A. R. W.

2009-06-01

A second isomer of OCS-CS_{2} complex, with a nonplanar cross-shaped structure, has been studied for the first time by analysing an infrared band in the region of the OCS stretching vibration (2062 cm^{-1}). This isomer has C_{s} symmetry and the observed band consists of purely c-type rotational transitions. The ground state rotational parameters are found to be A=0.07306 cm^{-1}, B=0.03325 cm^{-1} and C=0.02879 cm^{-1}, in good agreement with a previous semi-empirical calculation. In addition, a hybrid band with a- and b-type rotational transitions has been assigned to be due to the known planar form of OCS-CS_{2}, as previously studied by microwave spectroscopy. The spectra were recorded using a rapid-scan tunable diode laser spectrometer to probe a pulsed supersonic jet expansion. Calculations indicate that the planar isomer of OCS-CS_{2} is the lowest in energy, in contrast to CO_{2}-CS_{2} where the crossed form is believed to be the lowest. J. J. Newby, M. M. Serafin, R. A. Peebles and S. A. Peebles, Phys. Chem. Chem. Phys. 7, 487 (2005). C. C. Dutton, D. A. Dows, R. Eikey, S. Evans and R. A. Beaudet, J. Phys. Chem. A 102, 6904 (1998).

High-Resolution Infrared Spectroscopy of Imidazole Clusters in Helium Droplets Using Quantum Cascade Lasers

Science.gov (United States)

Mani, Devendra; Can, Cihad; Pal, Nitish; Schwaab, Gerhard; Havenith, Martina

2017-06-01

Imidazole ring is a part of many biologically important molecules and drugs. Imidazole monomer, dimer and its complexes with water have earlier been studied using infrared spectroscopy in helium droplets^{1,2} and molecular beams^{3}. These studies were focussed on the N-H and O-H stretch regions, covering the spectral region of 3200-3800 \\wn. We have extended the studies on imidazole clusters into the ring vibration region. The imidazole clusters were isolated in helium droplets and were probed using a combination of infrared spectroscopy and mass spectrometry. The spectra in the region of 1000-1100 \\wn and 1300-1460 \\wn were recorded using quantum cascade lasers. Some of the observed bands could be assigned to imidazole monomer and higher order imidazole clusters, using pickup curve analysis and ab initio calculations. Work is still in progress. The results will be discussed in detail in the talk. References: 1) M.Y. Choi and R.E. Miller, J. Phys. Chem. A, 110, 9344 (2006). 2) M.Y. Choi and R.E. Miller, Chem. Phys. Lett., 477, 276 (2009). 3) J. Zischang, J. J. Lee and M. Suhm, J. Chem. Phys., 135, 061102 (2011). Note: This work was supported by the Cluster of Excellence RESOLV (Ruhr-Universitat EXC1069) funded by the Deutsche Forschungsgemeinschaft.

Amoeba-like self-oscillating polymeric fluids with autonomous sol-gel transition.

Science.gov (United States)

Onoda, Michika; Ueki, Takeshi; Tamate, Ryota; Shibayama, Mitsuhiro; Yoshida, Ryo

2017-07-13

In the field of polymer science, many kinds of polymeric material systems that show a sol-gel transition have been created. However, most systems are unidirectional stimuli-responsive systems that require physical signals such as a change in temperature. Here, we report on the design of a block copolymer solution that undergoes autonomous and periodic sol-gel transition under constant conditions without any on-off switching through external stimuli. The amplitude of this self-oscillation of the viscosity is about 2,000 mPa s. We also demonstrate an intermittent forward motion of a droplet of the polymer solution synchronized with the autonomous sol-gel transition. This polymer solution bears the potential to become the base for a type of slime-like soft robot that can transform its shape kaleidoscopically and move autonomously, which is associated with the living amoeba that moves forward by a repeated sol-gel transition.

The influence of sol on the behavior of melting and nonisothermal crystallization kinetic of radiation cross-linking HDPE

International Nuclear Information System (INIS)

Deng Pengyang; Xie Hongfeng; Deng Mingxiao; Zhong Xiaoguang

2000-01-01

By using DSC, the behavior of second melting and nonisothermal crystallization of pure gel pure sol and sol-gel blend of radiation crosslinking HDPE was studied. The authors found that, because of the existence of sol, there is notable difference between pure gel and pure sol or sol-gel blend. Under the same dose, the melting point and crystallization temperature of pure sol and sol-gel blend are higher than that of pure gel. At the same time, the authors also found that the Avrami exponent of original PE, pure sol and sol-gel blend is the similar to each other and different to that of pure gel, which means that the procedure of nucleation and growth of these samples is the same and also different to that of pure gel

Opportunity's Surroundings After Sol 1820 Drive

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this full-circle view of the rover's surroundings during the 1,820th to 1,822nd Martian days, or sols, of Opportunity's surface mission (March 7 to 9, 2009). South is at the center; north at both ends. The rover had driven 20.6 meters toward the northwest on Sol 1820 before beginning to take the frames in this view. Tracks from that drive recede southwestward. For scale, the distance between the parallel wheel tracks is about 1 meter (about 40 inches). The terrain in this portion of Mars' Meridiani Planum region includes dark-toned sand ripples and small exposures of lighter-toned bedrock. This view is presented as a cylindrical projection with geometric seam correction.

Uranium Dioxide Powder Flow ability Improvement Using Sol-Gel

International Nuclear Information System (INIS)

Juanda, D.; Sambodo Daru, G.

1998-01-01

The improvement of flow ability characteristics of uranium dioxide powder has been done using sol-gel process. To anticipate a pellet mass production with uniform pellet dimension, the uranium dioxide powder must be have a spherical form. Uranium dioxide spherical powder has been diluted in acid transformed into sol colloidal solution. To obtain uranium dioxide spherical form, the uranium sol-colloidal solution has been dropped in a hot paraffin ( at the temperature of 90 0 C) to form gelatinous colloid and then dried at 800 0 C, and sintered at the temperature of 1700 0 C. The flow ability of spherical uranium dioxide powder has been examined by using Flowmeter Hall (ASTM. B. 213-46T). The measurement result reveals that the spherical uranium dioxide powder has a flow ability twice than that of unprocessed uranium dioxide powder

Profiles and fluctuations in edge and SOL turbulence

DEFF Research Database (Denmark)

Naulin, Volker; Xu, G.; Vianello, N.

2012-01-01

propagating structures and parallel transport sets up the observed profiles and how intermittency influences edge conditions. The filamentary blob structures also transport and generate currents in the SOL, which can be investigated by means of local magnetic diagnostics. Finally, the ratio of ion to electron...... temperature in the SOL is an important measure for the influence of finite larmor radius effects on the propagation properties of blobs. Numerical investigations indicate that these effects can lead to an increased self confinement and radial reach of these structures. © 2012 WILEY-VCH Verlag GmbH & Co. KGa...

Rationale and Design of the Echocardiographic Study of Hispanics/Latinos (ECHO-SOL).

Science.gov (United States)

Rodriguez, Carlos J; Dharod, Ajay; Allison, Matthew A; Shah, Sanjiv J; Hurwitz, Barry; Bangdiwala, Shrikant I; Gonzalez, Franklyn; Kitzman, Dalane; Gillam, Linda; Spevack, Daniel; Dadhania, Rupal; Langdon, Sarah; Kaplan, Robert

2015-01-01

Information regarding the prevalence and determinants of cardiac structure and function (systolic and diastolic) among the various Hispanic background groups in the United States is limited. The Echocardiographic Study of Latinos (ECHO-SOL) ancillary study recruited 1,824 participants through a stratified-sampling process representative of the population-based Hispanic Communities Health Study - Study of Latinos (HCHS-SOL) across four sites (Bronx, NY; Chicago, Ill; San Diego, Calif; Miami, Fla). The HCHS-SOL baseline cohort did not include an echo exam. ECHO-SOL added the echocardiographic assessment of cardiac structure and function to an array of existing HCHS-SOL baseline clinical, psychosocial, and socioeconomic data and provides sufficient statistical power for comparisons among the Hispanic subgroups. Standard two-dimensional (2D) echocardiography protocol, including M-mode, spectral, color and tissue Doppler study was performed. The main objectives were to: 1) characterize cardiac structure and function and its determinants among Hispanics and Hispanic subgroups; and 2) determine the contributions of specific psychosocial factors (acculturation and familismo) to cardiac structure and function among Hispanics. We describe the design, methods and rationale of currently the largest and most comprehensive study of cardiac structure and function exclusively among US Hispanics. ECHO-SOL aims to enhance our understanding of Hispanic cardiovascular health as well as help untangle the relative importance of Hispanic subgroup heterogeneity and sociocultural factors on cardiac structure and function.

Preparation and characterization of conductive and transparent ruthenium dioxide sol-gel films.

Science.gov (United States)

Allhusen, John S; Conboy, John C

2013-11-27

RuO2 conductive thin films were synthesized using the sol-gel method and deposited onto transparent insulating substrates. The optical transmission, film thickness, surface morphology and composition, resistivity, and spectroelectrochemical performance have been characterized. The optical transmission values of these films ranged from 70 to 89% in the visible region and from 56 to 88% in the infrared region. Resistivity values of the RuO2 sol-gel films varied from 1.02 × 10(-3) to 1.13 Ω cm and are highly dependent on the initial solution concentration of RuO2 in the sol-gel. The RuO2 sol-gel films were used as electrodes for the electrochemical oxidation and reduction of ferrocenemethanol. The electrochemical behavior of our novel RuO2 sol-gel films was compared to that of a standard platinum disk electrode and showed no appreciable differences in the half-wave potential (E1/2). The mechanical and chemical stability of the coatings was tested by physical abrasion and exposure to highly acidic, oxidizing Piranha solution. Repeated exposure to these extreme conditions did not result in any appreciable decline in electrochemical performance. Finally, the use of the novel RuO2 sol-gel conductive and transparent films was demonstrated in a spectroelectrochemistry experiment in which the oxidation and reduction of ferrocenemethanol was monitored via UV-vis spectroscopy as the applied potential was cycled.

Understanding the SOL flow in L-mode plasma on divertor tokamaks, and its influence on the plasma transport

International Nuclear Information System (INIS)

Asakura, Nobuyuki

2007-01-01

Significant progress has been made in understanding the driving mechanisms in SOL mass transport along the magnetic field lines (SOL flow). SOL flow measurements by Mach probes and impurity plume have been performed in L-mode plasma at various poloidal locations in divertor tokamaks. All results showed common SOL flow patterns: subsonic flow with parallel Mach number (M parallel ) of 0.2-1 was generated from the Low-Field-Side (LFS) SOL to the High-Field-Side (HFS) divertor for the ion ∇B drift towards the divertor. The SOL flow pattern was formed mainly by LFS-enhanced asymmetry in diffusion and by classical drifts. In addition, divertor detachment and/or intense puffing-and-pump enhanced the HFS SOL flow. Most codes have incorporated drift effects, and asymmetric diffusion was modelled to simulate the fast SOL flow. Influences of the fast SOL flow on the impurity flow in the SOL, shielding from core plasma, and deposition profile, were directly observed in experiments

Optical Studies on Sol-Gel Derived Lead Chloride Crystals

OpenAIRE

Rejeena, I; Lillibai, B; Nithyaja, B; Nampoori, P.N V; Radhakrishnan, P

2013-01-01

Optical characterization of lead chloride crystals prepared by sol-gel method is reported. The relevant sol-gel technique is used for the preparation of PbCl2 samples with five different types. In this paper, we report the absorption and fluorescence behaviour of pure, UV& IR irradiated and electric & magnetic field applied lead chloride crystal samples in solution phase at two different concentrations. Optical bandgap and emission studies of these crystals are also done.

Numerical simulation for regional ozone concentrations: A case study by weather research and forecasting/chemistry (WRF/Chem) model

Energy Technology Data Exchange (ETDEWEB)

Habib Al Razi, Khandakar Md; Hiroshi, Moritomi [Environmental and Renewable Energy System, Graduate School of Engineering, Gifu University, 1-1 Yanagido, Gifu City, 501-1193 (Japan)

2013-07-01

The objective of this research is to better understand and predict the atmospheric concentration distribution of ozone and its precursor (in particular, within the Planetary Boundary Layer (Within 110 km to 12 km) over Kasaki City and the Greater Tokyo Area using fully coupled online WRF/Chem (Weather Research and Forecasting/Chemistry) model. In this research, a serious and continuous high ozone episode in the Greater Tokyo Area (GTA) during the summer of 14–18 August 2010 was investigated using the observation data. We analyzed the ozone and other trace gas concentrations, as well as the corresponding weather conditions in this high ozone episode by WRF/Chem model. The simulation results revealed that the analyzed episode was mainly caused by the impact of accumulation of pollution rich in ozone over the Greater Tokyo Area. WRF/Chem has shown relatively good performance in modeling of this continuous high ozone episode, the simulated and the observed concentrations of ozone, NOx and NO2 are basically in agreement at Kawasaki City, with best correlation coefficients of 0.87, 0.70 and 0.72 respectively. Moreover, the simulations of WRF/Chem with WRF preprocessing software (WPS) show a better agreement with meteorological observations such as surface winds and temperature profiles in the ground level of this area. As a result the surface ozone simulation performances have been enhanced in terms of the peak ozone and spatial patterns, whereas WRF/Chem has been succeeded to generate meteorological fields as well as ozone, NOx, NO2 and NO.

Effect of different sol concentrations on the properties of nanocrystalline ZnO thin films grown on FTO substrates by sol-gel spin-coating

International Nuclear Information System (INIS)

Kim, Ikhyun; Kim, Younggyu; Nam, Giwoong; Kim, Dongwan; Park, Minju; Kim, Haeun; Lee, Wookbin; Leem, Jaeyoung; Kim, Jongsu; Kim, Jin Soo

2014-01-01

Nanocrystalline ZnO thin films grown on fluorine-doped tinoxide (FTO) substrates were fabricated using the spin-coating method. The structural and the optical properties of the ZnO thin films prepared using different sol concentrations were investigated by using field-emission scanning electron microscopy (FE-SEM), X-ray diffractometry (XRD), photoluminescence (PL) measurements, and ultraviolet-visible (UV-vis) spectrometry. The surface morphology of the ZnO thin films, as observed in the SEM images, exhibited a mountain-chain structure. XRD results indicated that the thin films were preferentially orientated along the direction of the c-axis and that the grain size of the ZnO thin films increased with increasing sol concentration. The PL spectra showed a strong ultraviolet emission peak at 3.22 eV and a broad orange emission peak at 2.0 eV. The intensities of deep-level emission (DLE) gradually increased with increasing sol concentration from 0.4 to 1.0 M. The transmittance spectra of the ZnO thin films showed that the ZnO thin films were transparent (∼85%) in the visible region and exhibited sharp absorption edges at 375 nm. Thus, The Urbach energy of ZnO thin films decreased with increasing sol concentration.

Electrostatic Plugging of Multidipole Cusps.

Science.gov (United States)

1982-05-01

8217, -) V0 100 I-’ 60 00 0> :oc 0 \\0H U 0 0- 0- -L 0 0- P4 A- 602- 179 MASS SPECTROMETER CIRCUIT CHME P OGA- SWOT Figue 1. Shemaic f eteralXly...2R. L. Hirsch, J. Appl . Phys. 38, 4522 (1967). 3N. Hershkowitz K. N. Leung, and T. Romesser, Phys. Rev. Lett. 5. 277 (1975 1. 4A. Kitsunezaki, M...R. T. Carpenter, submitted to J. Appl . Phys. 1OD. Rapp and P. Englander-Golden, J. Chem. Phys. 3, 1464 (1965). "A. Lang and N. Hershkowitz, J. Appl

Dynamics of an excess hole in the 1-methyl-1-butyl-pyrrolidinium dicyanamide ionic-liquid

Science.gov (United States)

Wu, Fei; Xu, Changhui; Margulis, Claudio J.

2018-05-01

In a set of recent publications [C. J. Margulis et al., J. Am. Chem. Soc. 133, 20186 (2011); C. H. Xu et al., J. Am. Chem. Soc. 135, 17528 (2013); C. H. Xu and C. J. Margulis, J. Phys. Chem. B 119, 532 (2015); and K. B. Dhungana et al., J. Phys. Chem. B 121, 8809 (2017)], we explored for selected ionic liquids the early stages of excess charge localization and reactivity relevant both to electrochemical and radiation chemistry processes. In particular, Xu and Margulis [J. Phys. Chem. B 119, 532 (2015)] explored the dynamics of an excess electron in 1-methyl-1-butyl-pyrrolidinium dicyanamide. When electrons are produced from an ionic liquid, the more elusive hole species are also generated. Depending on the nature of cations and anions and the relative alignment of their electronic states in the condensed phase, the very early hole species can nominally be neutral radicals—if the electron is generated from anions—or doubly charged radical cations if their origin is from cations. However, in reality early excess charge localization is more complex and often involves more than one ion. The dynamics and the transient spectroscopy of the hole are the main objects of this study. We find that in the case of 1-methyl-1-butyl-pyrrolidinium dicyanamide, it is the anions that can most easily lose an electron becoming radical species, and that hole localization is mostly on anionic nitrogen. We also find that the driving force for localization of an excess hole appears to be smaller than that for an excess electron in 1-methyl-1-butyl-pyrrolidinium dicyanamide. The early transient hole species can absorb light in the visible, ultraviolet, and near infrared regions, and we are able to identify the type of states being connected by these transitions.

Growth of CdS nanoparticles by chemical method and its ...

Indian Academy of Sciences (India)

carbon film supported on the copper grid and was kept for some time for drying. Transmission electron ... Wang et al obtained CdS nanoparticles having a band gap of. 2.79 eV [21]. .... [16] S Yu, Y Wu, J Yang, Z Han, Y Quan, X Liu and Y Xie, Chem. Matter 10 ... [22] U K Gautam, R Seshadri and C N R Rao, Chem. Phys. Lett.

Spirit Near 'Stapledon' on Sol 1802 (Vertical)

Science.gov (United States)

2009-01-01

NASA Mars Exploration Rover Spirit used its navigation camera for the images assembled into this full-circle view of the rover's surroundings during the 1,802nd Martian day, or sol, (January 26, 2009) of Spirit's mission on the surface of Mars. North is at the top. This view is presented as a vertical projection with geometric seam correction. Spirit had driven down off the low plateau called 'Home Plate' on Sol 1782 (January 6, 2009) after spending 12 months on a north-facing slope on the northern edge of Home Plate. The position on the slope (at about the 9-o'clock position in this view) tilted Spirit's solar panels toward the sun, enabling the rover to generate enough electricity to survive its third Martian winter. Tracks at about the 11-o'clock position of this panorama can be seen leading back to that 'Winter Haven 3' site from the Sol 1802 position about 10 meters (33 feet) away. For scale, the distance between the parallel wheel tracks is about one meter (40 inches). Where the receding tracks bend to the left, a circular pattern resulted from Spirit turning in place at a soil target informally named 'Stapledon' after William Olaf Stapledon, a British philosopher and science-fiction author who lived from 1886 to 1950. Scientists on the rover team suspected that the soil in that area might have a high concentration of silica, resembling a high-silica soil patch discovered east of Home Plate in 2007. Bright material visible in the track furthest to the right was examined with Spirit's alpha partical X-ray spectrometer and found, indeed, to be rich in silica. The team laid plans to drive Spirit from this Sol 1802 location back up onto Home Plate, then southward for the rover's summer field season.

Spirit Near 'Stapledon' on Sol 1802 (Polar)

Science.gov (United States)

2009-01-01

NASA Mars Exploration Rover Spirit used its navigation camera for the images assembled into this full-circle view of the rover's surroundings during the 1,802nd Martian day, or sol, (January 26, 2009) of Spirit's mission on the surface of Mars. North is at the top. This view is presented as a polar projection with geometric seam correction. Spirit had driven down off the low plateau called 'Home Plate' on Sol 1782 (January 6, 2009) after spending 12 months on a north-facing slope on the northern edge of Home Plate. The position on the slope (at about the 9-o'clock position in this view) tilted Spirit's solar panels toward the sun, enabling the rover to generate enough electricity to survive its third Martian winter. Tracks at about the 11-o'clock position of this panorama can be seen leading back to that 'Winter Haven 3' site from the Sol 1802 position about 10 meters (33 feet) away. For scale, the distance between the parallel wheel tracks is about one meter (40 inches). Where the receding tracks bend to the left, a circular pattern resulted from Spirit turning in place at a soil target informally named 'Stapledon' after William Olaf Stapledon, a British philosopher and science-fiction author who lived from 1886 to 1950. Scientists on the rover team suspected that the soil in that area might have a high concentration of silica, resembling a high-silica soil patch discovered east of Home Plate in 2007. Bright material visible in the track furthest to the right was examined with Spirit's alpha partical X-ray spectrometer and found, indeed, to be rich in silica. The team laid plans to drive Spirit from this Sol 1802 location back up onto Home Plate, then southward for the rover's summer field season.

Synthesis of yttrium silicate luminescent materials by sol-gel method

International Nuclear Information System (INIS)

Arkhipov, D.V.; Vasina, O.Yu.; Popovich, N.V.; Galaktionov, S.S.; Soshchin, N.P.

1996-01-01

Several yttrium-silicate composition with Y 2 O 3 content within 44-56% have been synthesized. it is ascertained that employment of sol-gel technique permits preparation of luminescent materials on yttrium silicate basis, which compare favourably with bath-produced specimens. The influence of phase composition of sol-gel phosphors on basic performance indices: intensity and luminescence spectrum, has been analyzed

Functionalizable Sol-Gel Silica Coatings for Corrosion Mitigation

Science.gov (United States)

Gąsiorek, Jolanta; Babiarczuk, Bartosz; Kaleta, Jerzy; Jones, Walis; Krzak, Justyna

2018-01-01

Corrosion is constantly a major problem of the world economy in the field of metal products, metal processing and other areas that utilise metals. Previously used compounds utilizing hexavalent chromium were amongst the most effective materials for corrosion protection but regulations have been recently introduced that forbid their use. Consequently, there is a huge drive by engineers, technologists and scientists from different disciplines focused on searching a new, more effective and environmentally-friendly means of corrosion protection. One novel group of materials with the potential to solve metal protection problems are sol-gel thin films, which are increasingly interesting as mitigation corrosion barriers. These environmentally-friendly and easy-to-obtain coatings have the promise to be an effective alternative to hexavalent chromium compounds using for anti-corrosion industrial coatings. In this review the authors present a range of different solutions for slow down the corrosion processes of metallic substrates by using the oxides and doped oxides obtained by the sol-gel method. Examples of techniques used to the sol-gel coating examinations, in terms of anti-corrosion protection, are also presented. PMID:29373540

Spirit's View Beside 'Home Plate' on Sol 1823

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Spirit used its navigation camera to take the images that have been combined into this 180-degree view of the rover's surroundings during the 1,823rd Martian day, or sol, of Spirit's surface mission (Feb. 17, 2009). The center of the view is toward the south-southwest. The rover had driven 7 meters (23 feet) eastward earlier on Sol 1823, part of maneuvering to get Spirit into a favorable position for climbing onto the low plateau called 'Home Plate.' However, after two driving attempts with negligible progress during the following three sols, the rover team changed its strategy for getting to destinations south of Home Plate. The team decided to drive Spirit at least partway around Home Plate, instead of ascending the northern edge and taking a shorter route across the top of the plateau. Layered rocks forming part of the northern edge of Home Plate can be seen near the center of the image. Rover wheel tracks are visible at the lower edge. This view is presented as a cylindrical projection with geometric seam correction.

Functionalizable Sol-Gel Silica Coatings for Corrosion Mitigation.

Science.gov (United States)

Gąsiorek, Jolanta; Szczurek, Anna; Babiarczuk, Bartosz; Kaleta, Jerzy; Jones, Walis; Krzak, Justyna

2018-01-26

Corrosion is constantly a major problem of the world economy in the field of metal products, metal processing and other areas that utilise metals. Previously used compounds utilizing hexavalent chromium were amongst the most effective materials for corrosion protection but regulations have been recently introduced that forbid their use. Consequently, there is a huge drive by engineers, technologists and scientists from different disciplines focused on searching a new, more effective and environmentally-friendly means of corrosion protection. One novel group of materials with the potential to solve metal protection problems are sol-gel thin films, which are increasingly interesting as mitigation corrosion barriers. These environmentally-friendly and easy-to-obtain coatings have the promise to be an effective alternative to hexavalent chromium compounds using for anti-corrosion industrial coatings. In this review the authors present a range of different solutions for slow down the corrosion processes of metallic substrates by using the oxides and doped oxides obtained by the sol-gel method. Examples of techniques used to the sol-gel coating examinations, in terms of anti-corrosion protection, are also presented.

Retrieval of water vapor column abundance and aerosol properties from ChemCam passive sky spectroscopy

Science.gov (United States)

McConnochie, Timothy H.; Smith, Michael D.; Wolff, Michael J.; Bender, Steve; Lemmon, Mark; Wiens, Roger C.; Maurice, Sylvestre; Gasnault, Olivier; Lasue, Jeremie; Meslin, Pierre-Yves; Harri, Ari-Matti; Genzer, Maria; Kemppinen, Osku; Martínez, Germán M.; DeFlores, Lauren; Blaney, Diana; Johnson, Jeffrey R.; Bell, James F.

2018-06-01

We derive water vapor column abundances and aerosol properties from Mars Science Laboratory (MSL) ChemCam passive mode observations of scattered sky light. This paper covers the methodology and initial results for water vapor and also provides preliminary results for aerosols. The data set presented here includes the results of 113 observations spanning from Mars Year 31 Ls = 291° (March 30, 2013) to Mars Year 33 Ls= 127° (March 24, 2016). Each ChemCam passive sky observation acquires spectra at two different elevation angles. We fit these spectra with a discrete-ordinates multiple scattering radiative transfer model, using the correlated-k approximation for gas absorption bands. The retrieval proceeds by first fitting the continuum of the ratio of the two elevation angles to solve for aerosol properties, and then fitting the continuum-removed ratio to solve for gas abundances. The final step of the retrieval makes use of the observed CO2 absorptions and the known CO2 abundance to correct the retrieved water vapor abundance for the effects of the vertical distribution of scattering aerosols and to derive an aerosol scale height parameter. Our water vapor results give water vapor column abundance with a precision of ±0.6 precipitable microns and systematic errors no larger than ±0.3 precipitable microns, assuming uniform vertical mixing. The ChemCam-retrieved water abundances show, with only a few exceptions, the same seasonal behavior and the same timing of seasonal minima and maxima as the TES, CRISM, and REMS-H data sets that we compare them to. However ChemCam-retrieved water abundances are generally lower than zonal and regional scale from-orbit water vapor data, while at the same time being significantly larger than pre-dawn REMS-H abundances. Pending further analysis of REMS-H volume mixing ratio uncertainties, the differences between ChemCam and REMS-H pre-dawn mixing ratios appear to be much too large to be explained by large scale circulations and thus

An investigation of methods for injecting emissions from boreal wildfires using WRF-Chem during ARCTAS

Directory of Open Access Journals (Sweden)

W. R. Sessions

2011-06-01

Full Text Available The Weather Research and Forecasting Model (WRF is considered a "next generation" mesoscale meteorology model. The inclusion of a chemistry module (WRF-Chem allows transport simulations of chemical and aerosol species such as those observed during NASA's Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS in 2008. The ARCTAS summer deployment phase during June and July coincided with large boreal wildfires in Saskatchewan and Eastern Russia.

One of the most important aspects of simulating wildfire plume transport is the height at which emissions are injected. WRF-Chem contains an integrated one-dimensional plume rise model to determine the appropriate injection layer. The plume rise model accounts for thermal buoyancy associated with fires and local atmospheric stability. This paper describes a case study of a 10 day period during the Spring phase of ARCTAS. It compares results from the plume model against those of two more traditional injection methods: Injecting within the planetary boundary layer, and in a layer 3–5 km above ground level. Fire locations are satellite derived from the GOES Wildfire Automated Biomass Burning Algorithm (WF_ABBA and the MODIS thermal hotspot detection. Two methods for preprocessing these fire data are compared: The prep_chem_sources method included with WRF-Chem, and the Naval Research Laboratory's Fire Locating and Monitoring of Burning Emissions (FLAMBE. Results from the simulations are compared with satellite-derived products from the AIRS, MISR and CALIOP sensors.

When FLAMBE provides input to the 1-D plume rise model, the resulting injection heights exhibit the best agreement with satellite-observed injection heights. The FLAMBE-derived heights are more realistic than those utilizing prep_chem_sources. Conversely, when the planetary boundary layer or the 3–5 km a.g.l. layer were filled with emissions, the resulting injection heights exhibit less

Alkali trace elements in Gale crater, Mars, with ChemCam: Calibration update and geological implications

International Nuclear Information System (INIS)

Payre, Valerie; Fabre, Cecile; Cousin, Agnes; Sautter, Violaine; Wiens, Roger Craig

2017-01-01

The Chemistry Camera (ChemCam) instrument onboard Curiosity can detect minor and trace elements such as lithium, strontium, rubidium, and barium. Their abundances can provide some insights about Mars' magmatic history and sedimentary processes. We focus on developing new quantitative models for these elements by using a new laboratory database (more than 400 samples) that displays diverse compositions that are more relevant for Gale crater than the previous ChemCam database. These models are based on univariate calibration curves. For each element, the best model is selected depending on the results obtained by using the ChemCam calibration targets onboard Curiosity. New quantifications of Li, Sr, Rb, and Ba in Gale samples have been obtained for the first 1000 Martian days. Comparing these data in alkaline and magnesian rocks with the felsic and mafic clasts from the Martian meteorite NWA7533—from approximately the same geologic period—we observe a similar behavior: Sr, Rb, and Ba are more concentrated in soluble- and incompatible-element-rich mineral phases (Si, Al, and alkali-rich). Correlations between these trace elements and potassium in materials analyzed by ChemCam reveal a strong affinity with K-bearing phases such as feldspars, K-phyllosilicates, and potentially micas in igneous and sedimentary rocks. However, lithium is found in comparable abundances in alkali-rich and magnesium-rich Gale rocks. This very soluble element can be associated with both alkali and Mg-Fe phases such as pyroxene and feldspar. Here, these observations of Li, Sr, Rb, and Ba mineralogical associations highlight their substitution with potassium and their incompatibility in magmatic melts.

HExpoChem: a systems biology resource to explore human exposure to chemicals

DEFF Research Database (Denmark)

Taboureau, Olivier; Jacobsen, Ulrik Plesner; Kalhauge, Christian Gram

2013-01-01

of computational biology approaches are needed to assess the health risks of chemical exposure. Here we present HExpoChem, a tool based on environmental chemicals and their bioactivities on human proteins with the objective of aiding the qualitative exploration of human exposure to chemicals. The chemical...

The performance of the 'CentrifiChem' parallel fast analyser using packaged reagents.

Science.gov (United States)

Henry, P; Saunders, R A

1975-05-01

The CentrifiChem system was used with packaged reagent kits for the following determinations: albumin, alanine and aspartate aminotransferases, creatinine, glucose, and alpha-hydroxybutyrate and lactate dehydrogenases. The linearity obtainable for each assay was investigated, and particular attention was paid to finding the most suitable instrument settings.

Opportunity's View After Long Drive on Sol 1770 (Stereo)

Science.gov (United States)

2009-01-01

[figure removed for brevity, see original site] Left-eye view of a color stereo pair for PIA11791 [figure removed for brevity, see original site] Right-eye view of a color stereo pair for PIA11791 NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this stereo, full-circle view of the rover's surroundings just after driving 104 meters (341 feet) on the 1,770th Martian day, or sol, of Opportunity's surface mission (January 15, 2009). This view combines images from the left-eye and right-eye sides of the navigation camera. It appears three-dimensional when viewed through red-blue glasses with the red lens on the left. Tracks from the drive extend northward across dark-toned sand ripples and light-toned patches of exposed bedrock in the Meridiani Planum region of Mars. For scale, the distance between the parallel wheel tracks is about 1 meter (about 40 inches). Prior to the Sol 1770 drive, Opportunity had driven less than a meter since Sol 1713 (November 17, 2008), while it used the tools on its robotic arm first to examine a meteorite called 'Santorini' during weeks of restricted communication while the sun was nearly in line between Mars and Earth, then to examine bedrock and soil targets near Santorini. The rover's position after the Sol 1770 drive was about 1.1 kilometer (two-thirds of a mile) south southwest of Victoria Crater. Cumulative odometry was 13.72 kilometers (8.53 miles) since landing in January 2004, including 1.94 kilometers (1.21 miles) since climbing out of Victoria Crater on the west side of the crater on Sol 1634 (August 28, 2008). This view is presented as a cylindrical-perspective projection with geometric seam correction.

The analysis of senior high school students' physics HOTS in Bantul District measured using PhysReMChoTHOTS

Science.gov (United States)

Istiyono, Edi

2017-08-01

The purpose of this research is to describe the results of higher order thinking skills in physics (PhysHOTS) measurement including: (1) percentage of PhysHOTS level and (2) percentage of the domination of response in the category of students in each analyzing, evaluating, and creating skill. There were 404 10th grade students in Bantul District as the respondents of this research. The instrument used for measurement was PhysReMChoTHOTS. It was divided into two sets consisting of 44 items and including 8 anchor items stated valid by a Physicist, Physics Education Expert, and Physics Education Measurement Expert. The instrument was fit to PCM. The reliability coefficient of this test is 0.71, while the difficulty index of the items ranges from -0.61 to 0.51. The results of the measurement show that: (1) The percentage of each category of PhysHOTS for the 10th grade students in Bantul District for the very low, low, medium, high, and very high category is 4.75 %, 40.30 %, 33.45 %, 19.50 %, and 2.00 %, respectively; and (2) The order in analyzing skills, starts from the weakest, is attributing, differentiating and organizing. The order in evaluating skills, starts from the weakest, is critiquing and checking. Meanwhile, the order in creating skills, starts from the weakest, is producing, planning, and generating.

Magnetic resonance as a structural probe of a uranium (VI) sol-gel process

International Nuclear Information System (INIS)

King, C.M.; Thompson, M.C.; Buchanan, B.R.; King, R.B.; Garber, A.R.

1989-01-01

NMR investigations on the ORNL process for sol-gel synthesis of microspherical nuclear fuel (UO 2 ), has been useful in sorting out the chemical mechanism in the sol-gel steps. 13 C, 15 N, and 1 H NMR studies on the HMTA gelation agent (Hexamethylene tetramine, C 6 H l2 N 4 ) has revealed near quantitative stability of this adamantane-like compound in the sol-Gel process, contrary to its historical role as an ammonia source for gelation from the worldwide technical literature. 17 0 NMR of uranyl (UO 2 ++ ) hydrolysis fragments produced in colloidal sols has revealed the selective formation of a uranyl trimer, [(UO 2 ) 3 (μ 3 -O)(μ 2 -OH) 3 ] + , induced by basic hydrolysis with the HMTA gelation agent. Spectroscopic results show that trimer condensation occurs during sol-gel processing leading to layered polyanionic hydrous uranium oxides in which HMTAH + is occluded as an ''intercalation'' cation. Subsequent sol-gel processing of microspheres by ammonia washing results in in-situ ion exchange and formation of a layered hydrous ammonium uranate with a proposed structural formula of (NH 4 ) 2 [(UO 2 ) 8 O 4 (OH) 10 ] · 8H 2 0. This compound is the precursor to sintered U0 2 ceramic fuel

Gas-phase chemistry of actinides ions: new insights into the reaction of UO+ and UO+2 with H2O

International Nuclear Information System (INIS)

Michelini, M.D.C.; Russo, N.; Sicilia, E.

2007-01-01

Complete text of publication follows: Reaction pathways for the interaction of uranium monoxide cations with water were studied by using different approaches of Density Functional Theory. Firstly, relativistic small-core pseudopotentials were used together with B3LYP hybrid functional. In addition, frozen-core PW91-PW91 calculations were performed within the ZORA approximation. A close description of the reaction mechanisms leading to different dissociation channels is presented, including all the involved minima and transition states [1]. Different possible spin states were considered as well as the effect of spin-orbit interactions (SO-ZORA) on the transition state barrier heights. The obtained results are compared with recent experimental data [2] as well as with previous theoretical studies of the reaction of bare uranium cations with water [3], in order to analyse the influence of the oxo-ligand in reactivity. References: [1] Michelini, M.C.; Russo, N.; Sicilia, E.J. Am. Chem. Soc., to be published; [2] (a) Jackson, G. P.; King, F. L.; Goeringer, D. E.; Duckworth, D. C. J. Phys. Chem. A 2002, 106, 7788; (b) Cornehl, H.H.; Wesendrup, R.; Diefenbach, M.; Schwarz, H. Chem. Eur. J. 1997, 3, 1083; (c) Gibson, J. K.; Haire, R. G.; Santos, M.; Marcalo, J.; Pires de Matos, A. J. Phys. Chem. A 2005, 109, 2768; [3] Michelini, M.C.; Russo, N.; Sicilia, E. Angew. Chem. Int. Ed., 2006, 45, 1095

Foldable and Cytocompatible Sol-gel TiO2 Photonics.

Science.gov (United States)

Li, Lan; Zhang, Ping; Wang, Wei-Ming; Lin, Hongtao; Zerdoum, Aidan B; Geiger, Sarah J; Liu, Yangchen; Xiao, Nicholas; Zou, Yi; Ogbuu, Okechukwu; Du, Qingyang; Jia, Xinqiao; Li, Jingjing; Hu, Juejun

2015-09-07

Integrated photonics provides a miniaturized and potentially implantable platform to manipulate and enhance the interactions between light and biological molecules or tissues in in-vitro and in-vivo settings, and is thus being increasingly adopted in a wide cross-section of biomedical applications ranging from disease diagnosis to optogenetic neuromodulation. However, the mechanical rigidity of substrates traditionally used for photonic integration is fundamentally incompatible with soft biological tissues. Cytotoxicity of materials and chemicals used in photonic device processing imposes another constraint towards these biophotonic applications. Here we present thin film TiO2 as a viable material for biocompatible and flexible integrated photonics. Amorphous TiO2 films were deposited using a low temperature (<250 °C) sol-gel process fully compatible with monolithic integration on plastic substrates. High-index-contrast flexible optical waveguides and resonators were fabricated using the sol-gel TiO2 material, and resonator quality factors up to 20,000 were measured. Following a multi-neutral-axis mechanical design, these devices exhibit remarkable mechanical flexibility, and can sustain repeated folding without compromising their optical performance. Finally, we validated the low cytotoxicity of the sol-gel TiO2 devices through in-vitro cell culture tests. These results demonstrate the potential of sol-gel TiO2 as a promising material platform for novel biophotonic devices.

Superhydrophobic properties induced by sol-gel routes on copper surfaces

Science.gov (United States)

Raimondo, M.; Veronesi, F.; Boveri, G.; Guarini, G.; Motta, A.; Zanoni, R.

2017-11-01

Superhydrophobic surfaces are attracting increasing attention in different fields such as energy, transportation, building industry and electronics, as they exhibit many interesting properties such as high water repellence, anti-fogging, anti-corrosion, anti-fouling and self-cleaning abilities. Here, superhydrophobic nanostructured hybrid materials obtained by depositing alumina nanoparticles on copper surfaces via dip coating in Al2O3 sol are presented. Two different preparation routes were explored, based on either an alcoholic or an aqueous Al2O3 sol, and the resulting wetting properties were compared. Wettability measurements showed that when the alcoholic sol is used superhydrophobicity is attained, with values of water contact angle very close to the upper limit of 180°, while highly hydrophobic coatings are obtained with the aqueous sol. These findings were further supported by electron microscopy and X-ray photoelectron spectroscopy, which revealed that the surface layer deposited on Cu is more homogenous and richer in alumina nanoparticles when the alcoholic sol was used. Durability of the superhydrophobic coating was assessed by performing ageing tests in chemically aggressive environments. A remarkable resistance is displayed by the superhydrophobic coating in acid environment, while alkaline conditions severely affect its properties. Such behaviors were investigated by XPS and FE-SEM measurements, which disclosed the nature of the surface reactions under the different conditions tested. The present results underline that a thorough investigation of surface morphology, chemical composition and wetting properties reveals their strongly connection and helps optimizing the combination of substrate nanostructuring and suitable chemical coating for an improved durability in different aggressive environments.

The ChemCam Instrument Suite on the Mars Science Laboratory (MSL) Rover: Body Unit and Combined System Tests

International Nuclear Information System (INIS)

Wiens, Roger C.; Barraclough, Bruce; Barkley, Walter C.; Bender, Steve; Bernardin, John; Bultman, Nathan; Clanton, Robert C.; Clegg, Samuel; Delapp, Dorothea; Dingler, Robert; Enemark, Don; Flores, Mike; Hale, Thomas; Lanza, Nina; Lasue, Jeremie; Latino, Joseph; Little, Cynthia; Morrison, Leland; Nelson, Tony; Romero, Frank; Salazar, Steven; Stiglich, Ralph; Storms, Steven; Trujillo, Tanner; Ulibarri, Mike; Vaniman, David; Whitaker, Robert; Witt, James; Maurice, Sylvestre; Bouye, Marc; Cousin, Agnes; Cros, Alain; D'Uston, Claude; Forni, Olivier; Gasnault, Olivier; Kouach, Driss; Lasue, Jeremie; Pares, Laurent; Poitrasson, Franck; Striebig, Nicolas; Thocaven, Jean-Jacques; Saccoccio, Muriel; Perez, Rene; Bell, James F. III; Hays, Charles; Blaney, Diana; DeFlores, Lauren; Elliott, Tom; Kan, Ed; Limonadi, Daniel; Lindensmith, Chris; Miller, Ed; Reiter, Joseph W.; Roberts, Tom; Simmonds, John J.; Warner, Noah; Blank, Jennifer; Bridges, Nathan; Cais, Phillippe; Clark, Benton; Cremers, David; Dyar, M. Darby; Fabre, Cecile; Herkenhoff, Ken; Kirkland, Laurel; Landis, David; Langevin, Yves; Lanza, Nina; Newsom, Horton; Ollila, Ann; LaRocca, Frank; Ott, Melanie; Mangold, Nicolas; Manhes, Gerard; Mauchien, Patrick; Blank, Jennifer; McKay, Christopher; Mooney, Joe; Provost, Cheryl; Morris, Richard V.; Sautter, Violaine; Sautter, Violaine; Waterbury, Rob; Wong-Swanson, Belinda; Barraclough, Bruce; Bender, Steve; Vaniman, David

2012-01-01

The ChemCam instrument suite on the Mars Science Laboratory (MSL) rover Curiosity provides remote compositional information using the first laser-induced breakdown spectrometer (LIBS) on a planetary mission, and provides sample texture and morphology data using a remote micro-imager (RMI). Overall, ChemCam supports MSL with five capabilities: remote classification of rock and soil characteristics; quantitative elemental compositions including light elements like hydrogen and some elements to which LIBS is uniquely sensitive (e.g., Li, Be, Rb, Sr, Ba); remote removal of surface dust and depth profiling through surface coatings; context imaging; and passive spectroscopy over the 240-905 nm range. ChemCam is built in two sections: The mast unit, consisting of a laser, telescope, RMI, and associated electronics, resides on the rover's mast, and is described in a companion paper. ChemCam's body unit, which is mounted in the body of the rover, comprises an optical de-multiplexer, three spectrometers, detectors, their coolers, and associated electronics and data handling logic. Additional instrument components include a 6 m optical fiber which transfers the LIBS light from the telescope to the body unit, and a set of onboard calibration targets. ChemCam was integrated and tested at Los Alamos National Laboratory where it also underwent LIBS calibration with 69 geological standards prior to integration with the rover. Post-integration testing used coordinated mast and instrument commands, including LIBS line scans on rock targets during system-level thermal-vacuum tests. In this paper we describe the body unit, optical fiber, and calibration targets, and the assembly, testing, and verification of the instrument prior to launch. (authors)

INKJET PRINTING OF ALUMOOXIDE SOL FOR DEPOSITION OF ANTIREFLECTING COATINGS

Directory of Open Access Journals (Sweden)

E. A. Eremeeva

2017-01-01

Full Text Available Subject of Research. This work describes for the first time the formation of antireflective coating on the base of boehmite phase of AlOOH with low refractive index (1.35 by inkjet printing on the nonporous substrate. This method gives the possibility to increase the contrast of colorful interfering images by 32% obtaining by inkjet printing of titanium dioxide sol. The usage of this technology enables to obtain patterns with wide viewing angle and makes them highly stable. Methods. Traditional sol-gel method with peptizing agents and heating for 90oC was applied for sol synthesis. Then the mixture was under sonic treatment for the obtaining of viscous sol. The viscosity was determined by Brookfield HA/HB viscometer, and the surface tension by Kyowa DY-700 tensiometer. Aluminum oxide ink was deposited on polished slides (26×76 mm2, Paul Marienfeld, Germany, over titanium oxide layer. To print titania ink, we use a desktop office printer Canon Pixma IP 2840 and Dimatix DMP-2831. The thickness of an inkjet AlOOH layer after drying in the air and removal of the solvents did not exceed 150 nm with an RI not less than 1.35 in the entire visible range. Results. The stable colloidal ink was obtained for the first time on the base of aluminum oxide matrix with neutral pH. The rheology was regulated by controlling parameters of sol-gel method in the system of aqueous titanium dioxide sol and by adding ethanol that affects the charge of double electrical layer of disperse phase. The controllable coalesce of drops enables to apply antireflection coating within the thickness accuracy of 10 nm. The morphology of particles and the topology of printed structures were analyzed by optical, scanning electron and atomic-force microscopes. Practical Relevance. We have proposed the approach to obtain colorful, interference patterns using two types of high refractive inks with different refractive indexes. The inkjet printing method opens new opportunities for

Sol-Gel Synthesis Of Aluminoborosilicate Powders

Science.gov (United States)

Bull, Jeffrey; Leiser, Daniel; Selvaduray, Guna

1992-01-01

Application of sol-gel process to synthesis of aluminoborosilicate powders shows potential for control of microstructures of materials. Development of materials having enhanced processing characteristics prove advantageous in extending high-temperature endurance of fibrous refractory composite insulation made from ceramic fibers.

Fast-wave power flow along SOL field lines in NSTX and the associated power deposition profile across the SOL in front of the antenna

International Nuclear Information System (INIS)

Perkins, R.J.; Bell, R.E.; Diallo, A.; Gerhardt, S.; Hosea, J.C.; Jaworski, M.A.; LeBlanc, B.P.; Kramer, G.J.; Maingi, R.; Phillips, C.K.; Podestà, M.; Roquemore, L.; Scotti, F.; Ahn, J.-W.; Gray, T.K.; Green, D.L.; McLean, A.; Ryan, P.M.; Jaeger, E.F.; Sabbagh, S.

2013-01-01

Fast-wave heating and current drive efficiencies can be reduced by a number of processes in the vicinity of the antenna and in the scrape-off layer (SOL). On NSTX from around 25% to more than 60% of the high-harmonic fast-wave power can be lost to the SOL regions, and a large part of this lost power flows along SOL magnetic field lines and is deposited in bright spirals on the divertor floor and ceiling. We show that field-line mapping matches the location of heat deposition on the lower divertor, albeit with a portion of the heat outside of the predictions. The field-line mapping can then be used to partially reconstruct the profile of lost fast-wave power at the midplane in front of the antenna, and the losses peak close to the last closed flux surface as well as the antenna. This profile suggests a radial standing-wave pattern formed by fast-wave propagation in the SOL, and this hypothesis will be tested on NSTX-U. RF codes must reproduce these results so that such codes can be used to understand this edge loss and to minimize RF heat deposition and erosion in the divertor region on ITER. (paper)

Critical test of vibrational dephasing theories in solids using spontaneous Raman scattering in isotopically mixed crystals

International Nuclear Information System (INIS)

Marks, S.; Cornelius, P.A.; Harris, C.B.

1980-01-01

A series of experiments have been conducted in order to evaluate the relative importance of several recent theories of vibrational dephasing in solids. The theories are discussed briefly, and are used to interpret the temperature dependence of the C--H and C--D stretch bands in the spontaneous Raman spectra of h 14 - and d 14 -1,2,4,5-tetramethyl benzene (durene). The infrared spectra of these same molecules are also reported in the region of the combination bands involving C--H (or C--D) stretches and low-frequency modes. The results support the applicability of the model of Harris et al., [C. B. Harris, R. M. Shelby and P. A. Cornelius, Phys. Rev. Lett. 38, 1415 (1977); Chem Phys. Lett. 57, 8 (1978); R. M. Shelby, C. B. Harris, and P. A. Cornelius, J. Chem. Phys. 70, 34 (1979)], based on energy exchange in anharmonically coupled low-frequency modes. This theory is then used, in connection with Raman spectra obtained in isotopically mixed samples of durene, to elucidate the vibrational dynamics underlying the dephasing. It is found that the results are consistent with the hypothesis that some low-frequency modes in this molecule are significantly delocalized or ''excitonic'' in character, and that this delocalization may be studied by means of Raman spectroscopy on the low-frequency modes themselves, as well as by exchange analysis of the coupled high-frequency modes. These conclusions represent a generalization and extension of the previously published exchange model [R. M. Shelby, C. B. Harris, and P. A. Cornelius, J. Chem Phys. 70, 34 (1979)

III-Nitride, SiC and Diamond Materials for Electronic Devices. Symposium Held April 8-12 1996, San Francisco, California, U.S.A. Volume 423.

Science.gov (United States)

1996-12-01

Haustein , J. J. Song, and B. Goldenberg, Appl. Phys. Lett. 66, 3492 (1995). 11. Y. Koide, H. Itoh, M. R. Khan, K. Hiramtu, N. Sawaki, and 1. Akasaki, J...12]. Herman Lock and Gary E. Maciel, J. Mater. Res. 7 (10), 2791-7 (1992). [13]. M. Hoinkis, E. D. Tober, R. L. White etal., Appl. Phys. Lett. 61...Chem. Solids, 25, 1369 (1964). [2] L.Kleinman and J. C. Phillips, Phys. Rev. 116, 880 (1959); F. Herman , idid. 93, 1214 (1954). [3] L.Kleinman and J

Theoretical study on the cooperative exciton dissociation process based on dimensional and hot charge-transfer state effects in an organic photocell

International Nuclear Information System (INIS)

Shimazaki, Tomomi; Nakajima, Takahito

2016-01-01

This paper discusses the exciton dissociation process at the donor–acceptor interface in organic photocells. In our previous study, we introduced a local temperature to handle the hot charge-transfer (CT) state and calculated the exciton dissociation probability based on the 1D organic semiconductor model [T. Shimazaki and T. Nakajima, Phys. Chem. Chem. Phys. 17, 12538 (2015)]. Although the hot CT state plays an essential role in exciton dissociations, the probabilities calculated are not high enough to efficiently separate bound electron–hole pairs. This paper focuses on the dimensional (entropy) effect together with the hot CT state effect and shows that cooperative behavior between both effects can improve the exciton dissociation process. In addition, we discuss cooperative effects with site-disorders and external-electric-fields.

Coupled cluster calculations for static and dynamic polarizabilities of C60

Science.gov (United States)

Kowalski, Karol; Hammond, Jeff R.; de Jong, Wibe A.; Sadlej, Andrzej J.

2008-12-01

New theoretical predictions for the static and frequency dependent polarizabilities of C60 are reported. Using the linear response coupled cluster approach with singles and doubles and a basis set especially designed to treat the molecular properties in external electric field, we obtained 82.20 and 83.62 Å3 for static and dynamic (λ =1064 nm) polarizabilities. These numbers are in a good agreement with experimentally inferred data of 76.5±8 and 79±4 Å3 [R. Antoine et al., J. Chem. Phys.110, 9771 (1999); A. Ballard et al., J. Chem. Phys.113, 5732 (2000)]. The reported results were obtained with the highest wave function-based level of theory ever applied to the C60 system.

Communication: Unraveling the {sup 4}He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@{sup 4}He{sub 300}/TiO{sub 2}(110)

Energy Technology Data Exchange (ETDEWEB)

Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Aguirre, Néstor F. [Instituto de Física Fundamental (C.S.I.C.), Serrano 123, E-28006 Madrid (Spain); Stoll, Hermann [Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart (Germany); Mitrushchenkov, Alexander O. [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Mateo, David; Pi, Martí [Department ECM, Facultat de Física, and IN" 2UB, Universitat de Barcelona, Diagonal 645, E-08028 Barcelona (Spain)

2015-04-07

An ab-initio-based methodological scheme for He-surface interactions and zero-temperature time-dependent density functional theory for superfluid {sup 4}He droplets motion are combined to follow the short-time collision dynamics of the Au@{sup 4}He{sub 300} system with the TiO{sub 2}(110) surface. This composite approach demonstrates the {sup 4}He droplet-assisted sticking of the metal species to the surface at low landing energy (below 0.15 eV/atom), thus providing the first theoretical evidence of the experimentally observed {sup 4}He droplet-mediated soft-landing deposition of metal nanoparticles on solid surfaces [Mozhayskiy et al., J. Chem. Phys. 127, 094701 (2007) and Loginov et al., J. Phys. Chem. A 115, 7199 (2011)].

Electrochemical corrosion behavior of composite MAO/sol-gel coatings on magnesium alloy AZ91D using combined micro-arc oxidation and sol-gel technique

International Nuclear Information System (INIS)

Shang Wei; Chen Baizhen; Shi Xichang; Chen Ya; Xiao Xiang

2009-01-01

Protective composite coatings were obtained on a magnesium alloy by micro-arc oxidation (MAO) and sol-gel technique. The coatings consisted of a MAO layer and a sol-gel layer. The microstructure and composition of the MAO coating and the composite coatings were analyzed by scanning electron microscopy (SEM) and energy dispersive X-rays (EDX). Potentiodynamic polarization, electrochemical impedance spectroscopy (EIS) and total immersion tests were used to evaluate the corrosion behavior of these coatings in a 3.5 wt.% NaCl solution. The results show that the sol-gel layer provides corrosion protection by physically sealing the pores in the MAO coating and acting as a barrier. The composite coatings can suppress the corrosion process by preventing the corrosive ions from transferring or diffusing to the magnesium alloy substrate. This enhances the corrosion resistance of the magnesium alloy AZ91D significantly

Controlled release of vancomycin from thin sol-gel films on implant surfaces successfully controls osteomyelitis.

Science.gov (United States)

Adams, Christopher S; Antoci, Valentin; Harrison, Gerald; Patal, Payal; Freeman, Terry A; Shapiro, Irving M; Parvizi, Javad; Hickok, Noreen J; Radin, Shula; Ducheyne, Paul

2009-06-01

Peri-prosthetic infection remains a serious complication of joint replacement surgery. Herein, we demonstrate that a vancomycin-containing sol-gel film on Ti alloy rods can successfully treat bacterial infections in an animal model. The vancomycin-containing sol-gel films exhibited predictable release kinetics, while significantly inhibiting S. aureus adhesion. When evaluated in a rat osteomyelitis model, microbiological analysis indicated that the vancomycin-containing sol-gel film caused a profound decrease in S. aureus number. Radiologically, while the control side showed extensive bone degradation, including abscesses and an extensive periosteal reaction, rods coated with the vancomycin-containing sol-gel film resulted in minimal signs of infection. MicroCT analysis confirmed the radiological results, while demonstrating that the vancomycin-containing sol-gel film significantly protected dense bone from resorption and minimized remodeling. These results clearly demonstrate that this novel thin sol-gel technology can be used for the targeted delivery of antibiotics for the treatment of periprosthetic as well as other bone infections. Copyright 2008 Orthopaedic Research Society

Preparation of ThO2 sols having colloid-size distributions suitable for gelation into microspheres

International Nuclear Information System (INIS)

Yamagishi, Shigeru; Takahashi, Yoshihisa; Shiba, Koreyuki

1984-01-01

Production conditions of ThO 2 sols suitable for gelling into crackfree microspheres in an external gelation process were studied. The sols were prepared under pH control and colloid size distributions of the resulting sols were determined. The gelation was carried out by using hexone as a drop formation medium and ammonia as a gelling agent. The crackfree gelation was achieved by the use of ThO 2 sols produced under favorable pH, which were large in colloid size and high in colloid fraction. ''Preneutralization'' preceding the pH control is also important for the good sols. Analyzing the colloid fraction, colloid size and crystallite size of sol, it was found that, under the favorable pH, colloid nuclei generating at early stages grow in the form of single-crystals with their number kept constant and, after cooling, they exist as polycrystalline colloids. The mechanism of cracking is also discussed. (author)

The Influence of Microgravity on Silica Sol-Gel Formation

Science.gov (United States)

Sibille, L.; Smith, D. D.; Cronise, R.; Hunt, A. J.; Wolfe, D. B.; Snow, L. A.; Oldenberg, S.; Halas, N.; Rose, M. Franklin (Technical Monitor)

2000-01-01

We discuss space-flight experiments involving the growth of silica particles and gels. The effect of microgravity on the growth of silica particles via the sol-gel route is profound. In four different recipes spanning a large range of the parameter space that typically produces silica nanoparticles in unit-gravity, low-density gel structures were instead formed in microgravity. The particles that did form were generally smaller and more polydisperse than those grown on the ground. These observations suggest that microgravity reduces the particle growth rate, allowing unincorporated species to form aggregates and ultimately gel. Hence microgravity favors the formation of more rarefied structures, providing a bias towards diffusion-limited cluster-cluster aggregation. These results further suggest that in unit gravity, fluid flows and sedimentation can significantly perturb sol-gel substructures prior to gelation and these deleterious perturbations may be "frozen" into the resulting microstructure. Hence, sol-gel pores may be expected to be smaller, more uniform, and less rough when formed in microgravity.

Sol-gel Technology and Advanced Electrochemical Energy Storage Materials

Science.gov (United States)

Chu, Chung-tse; Zheng, Haixing

1996-01-01

Advanced materials play an important role in the development of electrochemical energy devices such as batteries, fuel cells, and electrochemical capacitors. The sol-gel process is a versatile solution for use in the fabrication of ceramic materials with tailored stoichiometry, microstructure, and properties. This processing technique is particularly useful in producing porous materials with high surface area and low density, two of the most desirable characteristics for electrode materials. In addition,the porous surface of gels can be modified chemically to create tailored surface properties, and inorganic/organic micro-composites can be prepared for improved material performance device fabrication. Applications of several sol-gel derived electrode materials in different energy storage devices are illustrated in this paper. V2O5 gels are shown to be a promising cathode material for solid state lithium batteries. Carbon aerogels, amorphous RuO2 gels and sol-gel derived hafnium compounds have been studied as electrode materials for high energy density and high power density electrochemical capacitors.

Mixed waste treatment using the ChemChar thermolytic detoxification technique

Energy Technology Data Exchange (ETDEWEB)

Kuchynka, D. [Mirage Systems, Sunnyvale, CA (United States)

1995-10-01

The diversity of mixed waste matrices contained at Department of Energy sites that require treatment preclude a single, universal treatment technology capable of handling sludges, solids, heterogeneous debris, aqueous and organic liquids and soils. This report describes the ChemChar thermolytic detoxification process. The process is a thermal, chemically reductive technology that converts the organic portion of mixed wastes to a synthesis gas, while simultaneously absorbing volatile inorganics on a carbon-based char.

Modelling the urban air quality in Hamburg with the new city-scale chemistry transport model CityChem

Science.gov (United States)

Karl, Matthias; Ramacher, Martin; Aulinger, Armin; Matthias, Volker; Quante, Markus

2017-04-01

Air quality modelling plays an important role by providing guidelines for efficient air pollution abatement measures. Currently, most urban dispersion models treat air pollutants as passive tracer substances or use highly simplified chemistry when simulating air pollutant concentrations on the city-scale. The newly developed urban chemistry-transport model CityChem has the capability of modelling the photochemical transformation of multiple pollutants along with atmospheric diffusion to produce pollutant concentration fields for the entire city on a horizontal resolution of 100 m or even finer and a vertical resolution of 24 layers up to 4000 m height. CityChem is based on the Eulerian urban dispersion model EPISODE of the Norwegian Institute for Air Research (NILU). CityChem treats the complex photochemistry in cities using detailed EMEP chemistry on an Eulerian 3-D grid, while using simple photo-stationary equilibrium on a much higher resolution grid (receptor grid), i.e. close to industrial point sources and traffic sources. The CityChem model takes into account that long-range transport contributes to urban pollutant concentrations. This is done by using 3-D boundary concentrations for the city domain derived from chemistry-transport simulations with the regional air quality model CMAQ. For the study of the air quality in Hamburg, CityChem was set-up with a main grid of 30×30 grid cells of 1×1 km2 each and a receptor grid of 300×300 grid cells of 100×100 m2. The CityChem model was driven with meteorological data generated by the prognostic meteorology component of the Australian chemistry-transport model TAPM. Bottom-up inventories of emissions from traffic, industry, households were based on data of the municipality of Hamburg. Shipping emissions for the port of Hamburg were taken from the Clean North Sea Shipping project. Episodes with elevated ozone (O3) were of specific interest for this study, as these are associated with exceedances of the World

Sol-Gel Derived, Nanostructured Oxide Lubricant Coatings

National Research Council Canada - National Science Library

Taylor, Douglas

2000-01-01

In this program, we deposited oxide coatings of titanium and nickel by wet-chemical deposition methods, also referred to as sol-gel, which showed excellent tribological properties in previous investigations...

Foliar application of two silica sols reduced cadmium accumulation in rice grains

International Nuclear Information System (INIS)

Liu Chuanping; Li Fangbai; Luo Chunling; Liu Xinming; Wang Shihua; Liu Tongxu; Li Xiangdong

2009-01-01

In the present study, pot experiments were conducted to investigate the effects of foliar application of two silica (Si) sols on the alleviation of cadmium (Cd) toxicity in contaminated soil to rice. Results showed that the foliar application of Si sols significantly increased the dry weight of grains (without husk) and shoots in rice grown in Cd contaminated soil, whereas the Cd concentration in the grains and shoots decreased obviously. The total accumulation of Cd in rice grains also decreased with the application of both of the Si sols, but no significant effect was found on the Cd accumulation in the shoots. For the optimal effect, Si-sol-B should be foliar applied at the tillering-stage during rice growth. The mechanism of Si foliar application to alleviate the toxicity and accumulation of Cd in grains of rice may be related to the probable Cd sequestration in the shoot cell walls

Efficacy of a new tan doped sol-gel sorbent for uptake of zinc

International Nuclear Information System (INIS)

Khan, A.; Ahmed, S.; Riaz, M.; Mahmood, F.; Younas Khokhar, M.

2003-01-01

A TAN (1-(2-Thiazolylazo)-2-naphthol) doped sol gel silica sorbent (reddish colour, porous, stable, hard, non-swelling) were prepared and investigated for the removal of Zn (II) from aqueous solutions. The kinetics, adsorption isotherm, equilibration time and pH effect on the removal were studied from non competitive aqueous solution to optimize the conditions to be utilized on a large scale. Fast equilibration was observed and adsorption equilibria were reached within 30 minutes. Adsorption of zinc ions on the blank (un-doped) sol gel was found negligible. The maximum adsorption of Zn (II) ions onto the TAN doped sol-gel from single solutions were 2.33 mg/g (0.035 mmol/g). TAN doped sol gel can be regenerated through washing with a solution of 0.1 M HCl solution. The maximum regeneration value was as high as 99.0%. The TAN-doped sol gel silica is suitable at least for four adsorption-desorption cycles without experiencing considerable loss of adsorption capacity. The uptake route and the nature of the Zn-TAN complex have been discussed. (orig.)

The conversion of the thermal energy of plasma in the SOL of tokamaks

International Nuclear Information System (INIS)

Nedospasov, A.V.; Nenova, N.V.

2008-01-01

When the plasma expands across the confining magnetic field, a part of its thermal energy is converted to electrical energy. In the SOL of tokamaks, the motion of the plasma across the field due to turbulent processes is accompanied by its departure along the open lines of the magnetic field. The conversion of thermal energy is taken into account in theoretical studies devoted to the physics of plasma in the SOL; however, this conversion is ignored in numerical models, for example, in B2-SOLPS4.0. This paper deals with thermal-to-electrical energy conversion in the SOL of tokamaks. It is demonstrated that the part of the thermal energy subjected to conversion to electrical energy forms an appreciable part of the total energy flowing in the SOL. In ITER, this fraction may be as high as 20-25%. The electrical energy generated in the SOL volume is liberated in the form of Joule heat in a relatively cold plasma in the vicinity of diverter plates or directly on these plates. (letter)

Identifying Known Unknowns Using the USEPA CompTox Chemistry Dashboard AnalytBioanlytChem Data

Data.gov (United States)

U.S. Environmental Protection Agency — In this research, the performance of the Dashboard for identifying “known unknowns” was evaluated against that of the online ChemSpider database, one of the primary...

Nanostructured sol-gel coatings doped with cerium nitrate as pre-treatments for AA2024-T3

International Nuclear Information System (INIS)

Zheludkevich, M.L.; Serra, R.; Montemor, M.F.; Yasakau, K.A.; Salvado, I.M. Miranda; Ferreira, M.G.S.

2005-01-01

Nanostructured hybrid sol-gel coatings doped with cerium ions were investigated in the present work as pre-treatments for the AA2024-T3 alloy. The sol-gel films have been synthesized from tetraethylorthosilicate (TEOS) and 3-glycidoxypropyltrimethoxysilane (GPTMS) precursors. Additionally the hybrid sol was doped with zirconia nanoparticles prepared from hydrolyzed tetra-n-propoxyzirconium (TPOZ). Cerium nitrate, as corrosion inhibitor, was added into the hybrid matrix or into the oxide nanoparticles. The chemical composition and the structure of the hybrid sol-gel films were studied by XPS (X-ray photoelectron spectroscopy) and AFM (atomic force microscopy), respectively. The evolution of the corrosion protection properties of the sol-gel films was studied by EIS (electrochemical impedance spectroscopy), which can provide quantitative information on the role of the different pre-treatments. Different equivalent circuits, for different stages of the corrosion processes, were used in order to model the coating degradation. The models were supported by SEM (scanning electron microscopy) measurements. The results show that the sol-gel films containing zirconia nanoparticles present improved barrier properties. Doping the hybrid nanostructured sol-gel coatings with cerium nitrate leads to additional improvement of the corrosion protection. The zirconia particles present in the sol-gel matrix seem to act as nanoreservoirs providing a prolonged release of cerium ions. The nanostructured sol-gel films doped with cerium nitrate can be proposed as a potential candidate for substitution of the chromate pre-treatments for AA2024-T3

Studies of (3-mercaptopropyl)trimethoxylsilane and bis(trimethoxysilyl)ethane sol-gel coating on copper and aluminum.

Science.gov (United States)

Li, Ying-Sing; Lu, Weijie; Wang, Yu; Tran, Tuan

2009-09-01

Bis(trimethoxysilyl)ethane (BTMSE) and (3-mercaptopropyl)trimethoxysilane (MPTMS) have been used as precursors to prepare sol-gels and hybrid sol-gel under acidic condition. From the X-ray photoelectron spectroscopy data on MPTMS sol-gel coated aluminum and copper, it has been shown that the silane film is covalently bonded to Al surface through the interfacial condensation. There is no evidence of bonding interaction between the thiol group and the Cu. The recorded reflection adsorption IR (RAIR) spectrum has provided evidence that the coating BTMSE film covalently interacts with Al. Vibrational assignments have been suggested for pure BTMSE, BTMSE sol-gel, BTMSE xerogel, and BTMSE coated Al panel based on the group frequencies and the variation of frequencies with the sample treatment conditions. The progression of condensation reaction has been observed from the IR spectra of the BTMSE sol-gel and the sol-gel coated film after the treatments at different temperatures with different lengths of time. The corrosion protection of the sol-gel coated Al and Cu has been characterized in NaCl solutions by cyclic voltammetric, potentiodynamic polarization and impedance spectroscopy methods. All these electrochemical measurements indicate that the sol-gel coated metals have better corrosion protection than the corresponding uncoated metals.

Functionalization of sol-gel zirconia composites with europium complexes

International Nuclear Information System (INIS)

Danchova, Nina; Gutzov, Stoyan

2014-01-01

Different sol-gel strategies based on functionalization of ZrO 2 :Eu microparticles with 1,10-phenanthroline (phen) and incorporation of colloidal Eu(phen) 2 (NO 3 ) 3 into zirconia have been used to obtain hybrid sol-gel composites with controlled optical properties. The process leads to materials with quantum yields of about 48 % monitoring the 615 nm emission line at 350 nm excitation. Excitation/luminescence spectroscopy, diffuse reflectance spectroscopy and X-ray diffraction have been used to characterize the hybrid zirconia composites. (orig.)

Third Order Susceptibility of Platinum Sulfide Sol

National Research Council Canada - National Science Library

LaiHing, Kenneth

1992-01-01

.... Experimentally this is determined using degenerate four-wave mixing (DFWM). Pure sulfur sol was prepared by dissolving the solid sulfur in hydrazine, followed by addition of distilled water with vigorous stirring...

(nitro substituted-phenyl)-hydrazonomethyl

Indian Academy of Sciences (India)

7.14 (d, 1H, ArH), δ 7.36 (m, 2H, ArH), δ 7.47–7.51 (m,. 2H, ArH), δ 7.77 ..... Phys. Chem. A 115 1985; (d) Kang Y, Gwon K, Shin J H, ... (a) Zhang J F, Lim C S, Bhuniya S, Cho B R and Kim. J S 2011 Org. ... Chem. Rev. 240 1; (c) Sessler J L and.

ChemCam passive reflectance spectroscopy of surface materials at the Curiosity landing site, Mars

Science.gov (United States)

Johnson, Jeffrey R.; Bell, J. F.; Bender, S.; Blaney, D.; Cloutis, E.; DeFlores, L.; Ehlmann, B.; Gasnault, O.; Gondet, B.; Kinch, K.; Lemmon, M.; Le Mouélic, S.; Maurice, S.; Rice, M.; Wiens, R. C.

2015-03-01

The spectrometers on the Mars Science Laboratory (MSL) ChemCam instrument were used in passive mode to record visible/near-infrared (400-840 nm) radiance from the martian surface. Using the onboard ChemCam calibration targets' housing as a reflectance standard, we developed methods to collect, calibrate, and reduce radiance observations to relative reflectance. Such measurements accurately reproduce the known reflectance spectra of other calibration targets on the rover, and represent the highest spatial resolution (0.65 mrad) and spectral sampling (rocks and soils match those from orbital observations and multispectral data from the MSL Mastcam camera. Preliminary analyses of the band depths, spectral slopes, and reflectance ratios of the more than 2000 spectra taken during the first year of MSL operations demonstrate at least six spectral classes of materials distinguished by variations in ferrous and ferric components. Initial comparisons of ChemCam spectra to laboratory spectra of minerals and Mars analog materials demonstrate similarities with palagonitic soils and indications of orthopyroxene in some dark rocks. Magnesium-rich "raised ridges" tend to exhibit distinct near-infrared slopes. The ferric absorption downturn typically found for martian materials at rocks and drill tailings, consistent with their more ferrous nature. Calcium-sulfate veins exhibit the highest relative reflectances observed, but are still relatively red owing to the effects of residual dust. Such dust is overall less prominent on rocks sampled within the "blast zone" immediately surrounding the landing site. These samples were likely affected by the landing thrusters, which partially removed the ubiquitous dust coatings. Increased dust coatings on the calibration targets during the first year of the mission were documented by the ChemCam passive measurements as well. Ongoing efforts to model and correct for this dust component should improve calibration of the relative reflectance

utilisation des donnees pour l'evaluation de l'heterogeneite des sols

African Journals Online (AJOL)

AISA

étude a permis de caractériser l'hétérogénéité des sols ferrallitiques, à travers sa couleur. Mots-clés : Couleur ... ainsi qu'à l'application des recommandations des doses de fertilisant. ..... de « système sol » en zone de contact forêt- savane du ...

Opportunity's View After Drive on Sol 1806 (Stereo)

Science.gov (United States)

2009-01-01

[figure removed for brevity, see original site] Left-eye view of a color stereo pair for PIA11816 [figure removed for brevity, see original site] Right-eye view of a color stereo pair for PIA11816 NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this stereo, full-circle view of the rover's surroundings just after driving 60.86 meters (200 feet) on the 1,806th Martian day, or sol, of Opportunity's surface mission (Feb. 21, 2009). North is at the center; south at both ends. This view combines images from the left-eye and right-eye sides of the navigation camera. It appears three-dimensional when viewed through red-blue glasses with the red lens on the left. Tracks from the drive extend northward across dark-toned sand ripples and light-toned patches of exposed bedrock in the Meridiani Planum region of Mars. For scale, the distance between the parallel wheel tracks is about 1 meter (about 40 inches). Engineers designed the Sol 1806 drive to be driven backwards as a strategy to redistribute lubricant in the rovers wheels. The right-front wheel had been showing signs of increased friction. The rover's position after the Sol 1806 drive was about 2 kilometer (1.2 miles) south southwest of Victoria Crater. Cumulative odometry was 14.74 kilometers (9.16 miles) since landing in January 2004, including 2.96 kilometers (1.84 miles) since climbing out of Victoria Crater on the west side of the crater on Sol 1634 (August 28, 2008). This view is presented as a cylindrical-perspective projection with geometric seam correction.

Aerosol comparisons between sunphotometry / sky radiometry and the GEOS-Chem model

Science.gov (United States)

Chaubey, J. P.; Hesaraki, S.; O'Neill, N. T.; Saha, A.; Martin, R.; Lesins, G. B.; Abboud, I.

2014-12-01

Comparisons of aerosol optical depth (AOD), spectral AOD parameters and microphysical parameters derived from AEROCAN / AERONET sunphotometer / sky radiometer data acquired over Canada were compared with GEOS-Chem (Geos5,v9-01-03) estimations. The Canadian sites were selected so as to encompass a representative variety of different aerosol types ranging from fine mode (submicron) pollution and smoke aerosols, coarse mode (supermicron) dust, fine and coarse mode marine aerosols, volcanic (fine mode) sulfates and volcanic (coarse mode) ash, etc). A particular focus was placed on comparisons at remote Canadian sites with a further focus on Arctic sites. The analysis included meteorological-scale event comparisons as well as seasonal and yearly comparisons on a climatological scale. The investigations were given a further aerosol type context by comparing optical retrievals of fine and coarse mode AOD with the AODs of the different aerosol types predicted by GEOS-Chem. The effects of temporal and spectral cloud screening of the sunphotometer data on the quality and robustness of these comparisons was the object of an important supporting investigation. The results of this study will be presented for a 3 year period from 2009 to 2011.

Sílica solúvel em solos Soluble silica in soils

Directory of Open Access Journals (Sweden)

Bernardo van Raij

1973-01-01

Full Text Available Determinou-se a silica solúvel nos horizontes superficial e B2 de 44 perfis de solos do Estado de São Paulo. A extração da silica com solução 0,0025M de cloreto de cálcio evitou a dispersão dos solos e forneceu resultados em média apenas 8% menores do que a silica solúvel em água. Os resultados variaram de 2,2 a 92,2 ppm de SiO2. Verificou-se que, para solos com teores semelhantes de argila, os teores de silica solúvel foram maiores para solos com horizonte B textural, quando comparados com solos de horizonte B latossólico. Dentro dos agrupamentos de solos com horizonte B textural e horizonte B latossólico, os teores de silica solúvel foram maiores para os solos mais argilosos. Não foi observada relação entre silica solúvel e o pH dos solos.The extraction of soluble silica of soils with 0.0025M calcium chloride solution avoided dispersion of clay and results were on the average only 8% lower than water soluble silica. The results for surface and B2 horizons of 44 soil profiles of the State of São Paulo varied between 2.2 and 92.9 ppm of SiO2. For soils with similar clay contents, soluble silica was higher for soil with argillic B horizons as compared with soils with oxic B horizons. Within each group of soils, higher soluble silica results were associated with higher clay contents. Soluble silica apparently was not related to soil pH.

SOL-Gel microspheres and nanospheres for controlled release applications

International Nuclear Information System (INIS)

Barbe, C.; Beyer, R.; Kong, L.; Blackford, M.; Trautman, R.; Bartlett, J.

2002-01-01

We present a novel approach to the synthesis of inorganic sol-gel microspheres for encapsulating organic and bioactive molecules, and controlling their subsequent release kinetics. The bioactive species are incorporated, at ambient temperature, into the inorganic particles using an emulsion gelation process. Independent control of the release rate (by adapting the nanostructure of the internal pore network to the physico-chemical properties of the bioactive molecules) and particle size (by tailoring the emulsion chemistry) is demonstrated. Sol-gel chemistry has been shown to be a flexible technique for producing inorganic silica matrices with tailored microstructures, which can be used for the encapsulation and controlled release of organic and bioactive molecules. The present paper extends this concept by combining sol-gel chemistry with an emulsion approach for producing inorganic particles with controlled dimensions, and demonstrates how the particle size and microstructure can be independently controlled. Sol-Gel Chemistry and Encapsulation of Model Compounds. A stock solution of 4-(2-hydroxy-l-naphthylazo) benzene sulfonic acid (Orange II) was produced by dissolving Orange II in water (0.1 wt%), and adjusting the pH to the required value. Sol-gel solutions were subsequently prepared by mixing the aqueous solution with tetramethylorthosilicate (TMOS) and methanol (MeOH), to achieve H 2 O:TMOS (W] and MeOH:TMOS mole ratios (D) of four. The resulting solution was stirred and left to age at ambient temperature for one day. A transparent emulsion was prepared by mixing selected surfactants and organic solvents. The surfactants used included sorbitan monooleate, sorbitan monolaurate and bis-2-ethylhexylsulfo-succinate (AOT), while the organic phase was typically chosen from the group consisting of kerosene, hexane, heptane, octane, decane, dodecane and cyclohexane. The sol-gel solution was added to the emulsion, and the resulting mixture was stirred at 500 rpm for

PON-Sol: prediction of effects of amino acid substitutions on protein solubility.

Science.gov (United States)

Yang, Yang; Niroula, Abhishek; Shen, Bairong; Vihinen, Mauno

2016-07-01

Solubility is one of the fundamental protein properties. It is of great interest because of its relevance to protein expression. Reduced solubility and protein aggregation are also associated with many diseases. We collected from literature the largest experimentally verified solubility affecting amino acid substitution (AAS) dataset and used it to train a predictor called PON-Sol. The predictor can distinguish both solubility decreasing and increasing variants from those not affecting solubility. PON-Sol has normalized correct prediction ratio of 0.491 on cross-validation and 0.432 for independent test set. The performance of the method was compared both to solubility and aggregation predictors and found to be superior. PON-Sol can be used for the prediction of effects of disease-related substitutions, effects on heterologous recombinant protein expression and enhanced crystallizability. One application is to investigate effects of all possible AASs in a protein to aid protein engineering. PON-Sol is freely available at http://structure.bmc.lu.se/PON-Sol The training and test data are available at http://structure.bmc.lu.se/VariBench/ponsol.php mauno.vihinen@med.lu.se Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Functionalizable Sol-Gel Silica Coatings for Corrosion Mitigation

Directory of Open Access Journals (Sweden)

Jolanta Gąsiorek

2018-01-01

Full Text Available Corrosion is constantly a major problem of the world economy in the field of metal products, metal processing and other areas that utilise metals. Previously used compounds utilizing hexavalent chromium were amongst the most effective materials for corrosion protection but regulations have been recently introduced that forbid their use. Consequently, there is a huge drive by engineers, technologists and scientists from different disciplines focused on searching a new, more effective and environmentally-friendly means of corrosion protection. One novel group of materials with the potential to solve metal protection problems are sol-gel thin films, which are increasingly interesting as mitigation corrosion barriers. These environmentally-friendly and easy-to-obtain coatings have the promise to be an effective alternative to hexavalent chromium compounds using for anti-corrosion industrial coatings. In this review the authors present a range of different solutions for slow down the corrosion processes of metallic substrates by using the oxides and doped oxides obtained by the sol-gel method. Examples of techniques used to the sol-gel coating examinations, in terms of anti-corrosion protection, are also presented.

Hydrogen permeation through sol-gel-coated iron during galvanostatic charging

International Nuclear Information System (INIS)

Zakorchemna, I.; Carmona, N.; Zakroczymski, T.

2008-01-01

One-layer sol-gel silica-zirconia and two-layer silica-zirconia and zirconia coatings were deposited on one side of iron membranes by spin-coating, densified in air and annealed up to 800 deg. C in vacuum. Hydrogen permeation through the membranes, coated and uncoated, polarised cathodically under galvanostatic control in 0.1 M NaOH solution was studied using the electrochemical permeation technique. During the initial period, the effect of the sol-gel coatings was insignificant. However, the coatings quite efficiently prevented the iron surface become more active to hydrogen entry during a long-lasting cathodic polarisation. In addition, the electrochemical-corrosion behaviour of the coated iron and the effect of the sol-gel coatings on the effective diffusivity of hydrogen in the coated membranes were studied. On the basis of the polarisation curves and the hydrogen permeation data it was proved that the sol-gel coatings blocked the iron surface for the hydrogen evolution reaction and, consequently, for the hydrogen entry into iron. The effective coating coverage was determined by comparison of the hydrogen fluxes permeating the coated and uncoated membranes. Finally the real concentration of hydrogen beneath the uncoated iron sites and the amount of hydrogen stored in a membrane were evaluated

Response to "Comment on `Solitonic and chaotic behaviors for the nonlinear dust-acoustic waves in a magnetized dusty plasma'" [Phys. Plasmas 24, 094701 (2017)

Science.gov (United States)

Zhen, Hui-Ling; Tian, Bo; Xie, Xi-Yang; Wu, Xiao-Yu; Wen, Xiao-Yong

2018-02-01

On our previous construction [H. L. Zhen et al., Phys. Plasmas 23, 052301 (2016)] of the soliton solutions of a model describing the dynamics of the dust particles in a weakly ionized, collisional dusty plasma comprised of the negatively charged cold dust particles, hot ions, hot electrons, and stationary neutrals in the presence of an external static magnetic field, Ali et al. [Phys. Plasmas 24, 094701 (2017)] have commented that there exists a different form of Eq. (4) from that shown in Zhen et al. [Phys. Plasmas 23, 052301 (2016)] and that certain interesting phenomena with the dust neutral collision frequency ν0>0 are ignored in Zhen et al. [Phys. Plasmas 23, 052301 (2016)]. In this Reply, according to the transformation given by the Ali et al. [Phys. Plasmas 24, 094701 (2017)] comment, we present some one-, two-, and N-soliton solutions which have not been obtained in the Ali et al. [Phys. Plasmas 24, 094701 (2017)] comment. We point out that our previous solutions in Zhen et al. [Phys. Plasmas 23, 052301 (2016)] are still valid because of the similarity between the two dispersion relations of previous solutions in Zhen et al. [Phys. Plasmas 23, 052301 (2016)] and the solutions presented in this Reply. Based on our soliton solutions in this Reply, it is found that the soliton amplitude is inversely related to Zd and B0, but positively related to md and α, where α refers to the coefficient of the nonlinear term, Zd and md are the charge number and mass of a dust particle, respectively, B0 represents the strength of the external static magnetic field. We also find that the two solitons are always in parallel during the propagation.

Critical ageing and chemistry of nanocrystalline hydroxyapatite sol-gel solutions

Energy Technology Data Exchange (ETDEWEB)

Chai, C.S.; Gross, K.A.; Kannangara, K.; Ben-Nissan, B. [University of Technology, Sydney, NSW (Australia). Department of Chemistry, Materials and Forensic Sciences; Hanley, L. [University of Illinois at Chicago, (United States). Department of Chemistry

1998-12-31

In previous work we have demonstrated that using alkoxide precursors, it is possible to produce crystalline hydroxyapatite coatings with potential uses in orthopaedic and dental applications. However, to produce monophasic hydroxyapatite coatings, sols must be aged for a minimum of 24 hours prior to deposition. {sup 31}P NMR has been used to analyse chemical changes occurring in the sol during the ageing process and have revealed that P-O-C bonds present in the precursor material are gradually replaced by P-O-Ca bonds with an accompanying change in oxidation state from P(III) to P(V). Thermal analysis was used to examine hydrolysed gels and showed that sols aged less than 24 hours contain unreacted calcium diethoxide which produces CaO upon heating. These findings have been confirmed by x-ray diffraction. Copyright (1998) Australasian Ceramic Society 16 refs., 4 figs.

Recent progress towards a quantitative description of filamentary SOL transport

DEFF Research Database (Denmark)

Carralero, D.; Siccinio, M.; Komm, M.

2017-01-01

A summary of recent results on filamentary transport, mostly obtained with the ASDEX-Upgrade tokamak (AUG), is presented and discussed in an attempt to produce a coherent picture of scrape-off layer (SOL) filamentary transport. A clear correlation is found between L-mode density shoulder formation...... in the outer midplane and a transition between the sheath-limited and the inertial filamentary regimes. Divertor collisionality is found to be the parameter triggering the transition. A clear reduction of the ion temperature takes place in the far SOL after the transition, both for the background......-mode plasmas, although a secondary threshold related to deuterium fueling is observed. EMC3-EIRENE simulations of neutral dynamics show that an ionization front near the main chamber wall is formed after the shoulder formation. Finally, a clear increase of SOL opacity to neutrals is observed, associated...

Critical ageing and chemistry of nanocrystalline hydroxyapatite sol-gel solutions

International Nuclear Information System (INIS)

Chai, C.S.; Gross, K.A.; Kannangara, K.; Ben-Nissan, B.; Hanley, L.

1998-01-01

In previous work we have demonstrated that using alkoxide precursors, it is possible to produce crystalline hydroxyapatite coatings with potential uses in orthopaedic and dental applications. However, to produce monophasic hydroxyapatite coatings, sols must be aged for a minimum of 24 hours prior to deposition. 31 P NMR has been used to analyse chemical changes occurring in the sol during the ageing process and have revealed that P-O-C bonds present in the precursor material are gradually replaced by P-O-Ca bonds with an accompanying change in oxidation state from P(III) to P(V). Thermal analysis was used to examine hydrolysed gels and showed that sols aged less than 24 hours contain unreacted calcium diethoxide which produces CaO upon heating. These findings have been confirmed by x-ray diffraction. Copyright (1998) Australasian Ceramic Society

Comment on “Temperature dependence of atomic vibrations in mono-layer graphene” [J. Appl. Phys. 118, 074302 (2015)

International Nuclear Information System (INIS)

Susi, T.; Kotakoski, J.

2016-01-01

In an interesting recent study [Allen et al., J. Appl. Phys. 118, 074302 (2015)] (see also their Erratum [Allen et al., J. Appl. Phys. 118, 159902 (2015)]), Allen and co-workers measured the mean square amplitudes of graphene lattice vibrations between 100 and 1300 K and used a simplified theoretical approximation for the acoustic phonon modes to evaluate the maximum phonon wavelengths supported by the lattice. By fitting their data using the smallest wave-vector as the fitting parameter, they found this to be significantly smaller than the physical size of the graphene crystallites

Hydrogen-bond memory and water-skin supersolidity resolving the Mpemba paradox.

Science.gov (United States)

Zhang, Xi; Huang, Yongli; Ma, Zengsheng; Zhou, Yichun; Zhou, Ji; Zheng, Weitao; Jiang, Qing; Sun, Chang Q

2014-11-14

The Mpemba paradox, that is, hotter water freezes faster than colder water, has baffled thinkers like Francis Bacon, René Descartes, and Aristotle since B.C. 350. However, a commonly accepted understanding or theoretical reproduction of this effect remains challenging. Numerical reproduction of observations, shown herewith, confirms that water skin supersolidity [Zhang et al., Phys. Chem. Chem. Phys., DOI: ] enhances the local thermal diffusivity favoring heat flowing outwardly in the liquid path. Analysis of experimental database reveals that the hydrogen bond (O:H-O) possesses memory to emit energy at a rate depending on its initial storage. Unlike other usual materials that lengthen and soften all bonds when they absorb thermal energy, water performs abnormally under heating to lengthen the O:H nonbond and shorten the H-O covalent bond through inter-oxygen Coulomb coupling [Sun et al., J. Phys. Chem. Lett., 2013, 4, 3238]. Cooling does the opposite to release energy, like releasing a coupled pair of bungees, at a rate of history dependence. Being sensitive to the source volume, skin radiation, and the drain temperature, the Mpemba effect proceeds only in the strictly non-adiabatic 'source-path-drain' cycling system for the heat "emission-conduction-dissipation" dynamics with a relaxation time that drops exponentially with the rise of the initial temperature of the liquid source.

The effect of zero-point energy differences on the isotope dependence of the formation of ozone: a classical trajectory study.

Science.gov (United States)

Schinke, Reinhard; Fleurat-Lessard, Paul

2005-03-01

The effect of zero-point energy differences (DeltaZPE) between the possible fragmentation channels of highly excited O(3) complexes on the isotope dependence of the formation of ozone is investigated by means of classical trajectory calculations and a strong-collision model. DeltaZPE is incorporated in the calculations in a phenomenological way by adjusting the potential energy surface in the product channels so that the correct exothermicities and endothermicities are matched. The model contains two parameters, the frequency of stabilizing collisions omega and an energy dependent parameter Delta(damp), which favors the lower energies in the Maxwell-Boltzmann distribution. The stabilization frequency is used to adjust the pressure dependence of the absolute formation rate while Delta(damp) is utilized to control its isotope dependence. The calculations for several isotope combinations of oxygen atoms show a clear dependence of relative formation rates on DeltaZPE. The results are similar to those of Gao and Marcus [J. Chem. Phys. 116, 137 (2002)] obtained within a statistical model. In particular, like in the statistical approach an ad hoc parameter eta approximately 1.14, which effectively reduces the formation rates of the symmetric ABA ozone molecules, has to be introduced in order to obtain good agreement with the measured relative rates of Janssen et al. [Phys. Chem. Chem. Phys. 3, 4718 (2001)]. The temperature dependence of the recombination rate is also addressed.

Bound state potential energy surface construction: ab initio zero-point energies and vibrationally averaged rotational constants.

Science.gov (United States)

Bettens, Ryan P A

2003-01-15

Collins' method of interpolating a potential energy surface (PES) from quantum chemical calculations for reactive systems (Jordan, M. J. T.; Thompson, K. C.; Collins, M. A. J. Chem. Phys. 1995, 102, 5647. Thompson, K. C.; Jordan, M. J. T.; Collins, M. A. J. Chem. Phys. 1998, 108, 8302. Bettens, R. P. A.; Collins, M. A. J. Chem. Phys. 1999, 111, 816) has been applied to a bound state problem. The interpolation method has been combined for the first time with quantum diffusion Monte Carlo calculations to obtain an accurate ground state zero-point energy, the vibrationally average rotational constants, and the vibrationally averaged internal coordinates. In particular, the system studied was fluoromethane using a composite method approximating the QCISD(T)/6-311++G(2df,2p) level of theory. The approach adopted in this work (a) is fully automated, (b) is fully ab initio, (c) includes all nine nuclear degrees of freedom, (d) requires no assumption of the functional form of the PES, (e) possesses the full symmetry of the system, (f) does not involve fitting any parameters of any kind, and (g) is generally applicable to any system amenable to quantum chemical calculations and Collins' interpolation method. The calculated zero-point energy agrees to within 0.2% of its current best estimate. A0 and B0 are within 0.9 and 0.3%, respectively, of experiment.

Retrieval of tropospheric HCHO in El Salvador using ground based DOAS

Science.gov (United States)

Abarca, W.; Gamez, K.; Rudamas, C.

2017-12-01

Formaldehyde (HCHO) is the most abundant carbonyl in the atmosphere, being an intermediate product in the oxidation of most volatile organic compounds (VOCs). HCHO is carcinogenic, and highly water soluble [1]. HCHO can originate from biomass burning and fossil fuel combustion and has been observed from satellite and ground-based sensors by using the Differential Optical Absorption Spectroscopy (DOAS) technique [2].DOAS products can be used for air quality monitoring, validation of chemical transport models, validation of satellite tropospheric column density retrievals, among others [3]. In this study, we report on column density levels of HCHO measured by ground based Multi-Axis -DOAS in different locations of El Salvador in March, 2015. We have not observed large differences of the HCHO column density values at different viewing directions. This result points out a reasonably polluted and hazy atmosphere in the measuring sites, as reported by other authors [4]. Average values ranging from 1016 to 1017 molecules / cm2 has been obtained. The contribution of vehicular traffic and biomass burning to the column density levels in these sites of El Salvador will be discussed. [1] A. R. Garcia et al., Atmos. Chem. Phys. 6, 4545 (2006) [2] E. Peters et al., Atmos. Chem. Phys. 12, 11179 (2012) [3] T. Vlemmix, et al. Atmos. Meas. Tech., 8, 941-963, 2015 [4] A. Heckel et al., Atmos. Chem. Phys. 5, (2005)

Condensed phase QM/MM simulations utilizing the exchange core functions to describe exchange repulsions at the QM boundary region

International Nuclear Information System (INIS)

Umino, Satoru; Takahashi, Hideaki; Morita, Akihiro

2016-01-01

In a recent work, we developed a method [H. Takahashi et al., J. Chem. Phys. 143, 084104 (2015)] referred to as exchange-core function (ECF) approach, to compute exchange repulsion E ex between solute and solvent in the framework of the quantum mechanical (QM)/molecular mechanical (MM) method. The ECF, represented with a Slater function, plays an essential role in determining E ex on the basis of the overlap model. In the work of Takahashi et al. [J. Chem. Phys. 143, 084104 (2015)], it was demonstrated that our approach is successful in computing the hydrogen bond energies of minimal QM/MM systems including a cationic QM solute. We provide in this paper the extension of the ECF approach to the free energy calculation in condensed phase QM/MM systems by combining the ECF and the QM/MM-ER approach [H. Takahashi et al., J. Chem. Phys. 121, 3989 (2004)]. By virtue of the theory of solutions in energy representation, the free energy contribution δμ ex from the exchange repulsion was naturally formulated. We found that the ECF approach in combination with QM/MM-ER gives a substantial improvement on the calculation of the hydration free energy of a hydronium ion. This can be attributed to the fact that the ECF reasonably realizes the contraction of the electron density of the cation due to the deficit of an electron.

Tantala-based sol-gel coating for capillary microextraction on-line coupled to high-performance liquid chromatography.

Science.gov (United States)

Tran, MinhPhuong; Turner, Erica B; Segro, Scott S; Fang, Li; Seyyal, Emre; Malik, Abdul

2017-11-03

A sol-gel organic-inorganic hybrid sorbent, consisting of chemically integrated tantalum (V) ethoxide (TaEO) and polypropylene glycol methacrylate (PPGM), was developed for capillary microextraction (CME). The sol-gel sorbent was synthesized within a fused silica capillary through hydrolytic polycondensation of TaEO and chemical incorporation of PPGM into the evolving sol-gel tantala network. A part of the organic-inorganic hybrid sol-gel network evolving in the vicinity of the capillary walls had favorable conditions to get chemically bonded to the silanol groups on the capillary surface forming a surface-bonded coating. The newly developed sol-gel sorbent was employed to isolate and enrich a variety of analytes from aqueous samples for on-line analysis by high-performance liquid chromatography (HPLC) equipped with a UV detector. CME was performed on aqueous samples containing trace concentrations of analytes representing polycyclic aromatic hydrocarbons, ketones, alcohols, amines, nucleosides, and nucleotides. This sol-gel hybrid coating provided efficient extraction with CME-HPLC detection limits ranging from 4.41pM to 28.19 pM. Due to direct chemical bonding between the sol-gel sorbent coating and the fused silica capillary inner surface, this sol-gel sorbent exhibited enhanced solvent stability. The sol-gel tantala-based sorbent also exhibited excellent pH stability over a wide pH range (pH 0-pH 14). Furthermore, it displayed great performance reproducibility in CME-HPLC providing run-to-run HPLC peak area relative standard deviation (RSD) values between 0.23% and 3.83%. The capillary-to-capillary RSD (n=3), characterizing capillary preparation method reproducibility, ranged from 0.24% to 4.11%. The results show great performance consistency and application potential for the sol-gel tantala-PPGM sorbent in various fields including biomedical, pharmaceutical, and environmental areas. Copyright © 2017 Elsevier B.V. All rights reserved.

Soil diversity and hydration as observed by ChemCam at Gale Crater, Mars

NARCIS (Netherlands)

Meslin, P.-Y.; Gasnault, O.; Forni, O.; Schröder, S.; Cousin, A.; Berger, G.; Clegg, S.M.; Lasue, J.; Maurice, S.; Sautter, V.; Le Mouélic, S.; Wiens, R.C.; Fabre, C.; Goetz, W.; Bish, D.; Mangold, N.; Ehlmann, B.; Lanza, N.; Harri, A.-M.; Anderson, R.; Rampe, E.; McConnochie, T.H.; Pinet, P.; Blaney, D.; Léveillé, R.; Archer, D.; Barraclough, B.; Bender, S.; Blake, D.; Blank, J.G.; Bridges, N.; Clark, B.C.; DeFlores, L.; Delapp, D.; Dromart, G.; Dyar, M.D.; Fisk, M.; Gondet, B.; Grotzinger, J.; Herkenhoff, K.; Johnson, J.; Lacour, J.-L.; Langevin, Y.; Leshin, L.; Lewin, E.; Madsen, M.B.; Melikechi, N.; Mezzacappa, A.; Mischna, M.A.; Moores, J.E.; Newsom, H.; Ollila, A.; Perez, R.; Renno, N.; Sirven, J.-B.; Tokar, R.; De La Torre, M.; D'Uston, L.; Vaniman, D.; Yingst, A.; MSL Science Team, the

2013-01-01

The ChemCam instrument, which provides insight into martian soil chemistry at the submillimeter scale, identified two principal soil types along the Curiosity rover traverse: a fine-grained mafic type and a locally derived, coarse-grained felsic type. The mafic soil component is representative of

Calibration of the MSL/ChemCam/LIBS Remote Sensing Composition Instrument

Science.gov (United States)

Wiens, R. C.; Maurice S.; Bender, S.; Barraclough, B. L.; Cousin, A.; Forni, O.; Ollila, A.; Newsom, H.; Vaniman, D.; Clegg, S.;

Intramolecular Association within the SAFT Framework

DEFF Research Database (Denmark)

Avlund, Ane Søgaard; Kontogeorgis, Georgios; Chapman, Walter G.

2011-01-01

A general theory for modelling intramolecular association within the SAFT framework is proposed. Sear and Jackson [Phys. Rev. E. 50 (1), 386 (1994)] and Ghonasgi and Chapman [J. Chem. Phys. 102 (6), 2585 (1995)] have previously extended SAFT to include intramolecular association for chains with two...... the contribution to the Helmholtz free energy from association (inter- as well as intramolecularly) at equilibrium. Sear and Jackson rederived the contribution to the Helmholtz free energy from association from the theory by Wertheim [J. Stat. Phys. 42 (3–4), 459 (1986)] with inclusion of intramolecular...

Link between structural and mechanical stability of fcc- and bcc-based ordered MgeLi alloys

CSIR Research Space (South Africa)

Phasha, MJ

2010-06-01

Full Text Available ) pseudopotential method, embodied in the CASTEP code [10]. The Hohenberg-Kohn-Sham density functional theory (DFT) [11] was used 5 within the GGA formalism [12] to describe the electronic exchange-correlation interactions. We used the recent PBE form..., Int. J. Quantum Chem. 77 (2000) 895. [11] P. Hohenberg and W. Kohn, Phys. Rev. 136, B 864 (1964), W. Kohn and L.J. Sham, Phys. Rev. 140 (1965) A 1133. [12] J.P. Perdew and Y. Wang, Phys. Rev. B 45 (1992) 13244. [13] J.P. Perdew, K. Burke and M...

ChemProt: a disease chemical biology database

DEFF Research Database (Denmark)

Taboureau, Olivier; Nielsen, Sonny Kim; Audouze, Karine Marie Laure

2011-01-01

Systems pharmacology is an emergent area that studies drug action across multiple scales of complexity, from molecular and cellular to tissue and organism levels. There is a critical need to develop network-based approaches to integrate the growing body of chemical biology knowledge with network...... biology. Here, we report ChemProt, a disease chemical biology database, which is based on a compilation of multiple chemical-protein annotation resources, as well as disease-associated protein-protein interactions (PPIs). We assembled more than 700 000 unique chemicals with biological annotation for 30...... evaluation of environmental chemicals, natural products and approved drugs, as well as the selection of new compounds based on their activity profile against most known biological targets, including those related to adverse drug events. Results from the disease chemical biology database associate citalopram...

Opportunity's Surroundings After Sol 1820 Drive (Polar)

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this full-circle view of the rover's surroundings during the 1,820th to 1,822nd Martian days, or sols, of Opportunity's surface mission (March 7 to 9, 2009). This view is presented as a polar projection with geometric seam correction. North is at the top. The rover had driven 20.6 meters toward the northwest on Sol 1820 before beginning to take the frames in this view. Tracks from that drive recede southwestward. For scale, the distance between the parallel wheel tracks is about 1 meter (about 40 inches). The terrain in this portion of Mars' Meridiani Planum region includes dark-toned sand ripples and small exposures of lighter-toned bedrock.

Opportunity's Surroundings After Sol 1820 Drive (Vertical)

Science.gov (United States)

2009-01-01

NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this full-circle view of the rover's surroundings during the 1,820th to 1,822nd Martian days, or sols, of Opportunity's surface mission (March 7 to 9, 2009). This view is presented as a vertical projection with geometric seam correction. North is at the top. The rover had driven 20.6 meters toward the northwest on Sol 1820 before beginning to take the frames in this view. Tracks from that drive recede southwestward. For scale, the distance between the parallel wheel tracks is about 1 meter (about 40 inches). The terrain in this portion of Mars' Meridiani Planum region includes dark-toned sand ripples and small exposures of lighter-toned bedrock.

Sol-gel precursors and products thereof

Science.gov (United States)

Warren, Scott C.; DiSalvo, Jr., Francis J.; Weisner, Ulrich B.

2017-02-14

The present invention provides a generalizable single-source sol-gel precursor capable of introducing a wide range of functionalities to metal oxides such as silica. The sol-gel precursor facilitates a one-molecule, one-step approach to the synthesis of metal-silica hybrids with combinations of biological, catalytic, magnetic, and optical functionalities. The single-source precursor also provides a flexible route for simultaneously incorporating functional species of many different types. The ligands employed for functionalizing the metal oxides are derived from a library of amino acids, hydroxy acids, or peptides and a silicon alkoxide, allowing many biological functionalities to be built into silica hybrids. The ligands can coordinate with a wide range of metals via a carboxylic acid, thereby allowing direct incorporation of inorganic functionalities from across the periodic table. Using the single-source precursor a wide range of functionalized nanostructures such as monolith structures, mesostructures, multiple metal gradient mesostructures and Stober-type nanoparticles can be synthesized. ##STR00001##

Nanoplatforms for Detection, Remediation and Protection Against Chem-Bio Warfare

Science.gov (United States)

Denkbaş, E. B.; Bayram, C.; Kavaz, D.; Çirak, T.; Demirbilek, M.

Chemical and biological substances have been used as warfare agents by terrorists by varying degree of sophistication. It is critical that these agents be detected in real-time with high level of sensitively, specificity, and accuracy. Many different types of techniques and systems have been developed to detect these agents. But there are some limitations in these conventional techniques and systems. Limitations include the collection, handling and sampling procedures, detection limits, sample transfer, expensive equipment, personnel training, and detection materials. Due to the unique properties such as quantum effect, very high surface/volume ratio, enhanced surface reactivity, conductivity, electrical and magnetic properties of the nanomaterials offer great opportunity to develop very fast, sensitive, accurate and cost effective detection techniques and systems to detect chemical and biological (chem.-bio) warfare agents. Furthermore, surface modification of the materials is very easy and effective way to get functional or smart surfaces to be used as nano-biosensor platform. In that respect many different types of nanomaterials have been developed and used for the detection, remediation and protection, such as gold and silver nanoparticles, quantum dots, Nano chips and arrays, fluorescent polymeric and magnetic nanoparticles, fiber optic and cantilever based nanobiosensors, nanofibrillar nanostructures etc. This study summarizes preparation and characterization of nanotechnology based approaches for the detection of and remediation and protection against chem.-bio warfare agents.

Radiation hardening of sol gel-derived silica fiber preforms through fictive temperature reduction.

Science.gov (United States)

Hari Babu, B; Lancry, Matthieu; Ollier, Nadege; El Hamzaoui, Hicham; Bouazaoui, Mohamed; Poumellec, Bertrand

2016-09-20

The impact of fictive temperature (Tf) on the evolution of point defects and optical attenuation in non-doped and Er3+-doped sol-gel silica glasses was studied and compared to Suprasil F300 and Infrasil 301 glasses before and after γ-irradiation. To this aim, sol-gel optical fiber preforms have been fabricated by the densification of erbium salt-soaked nanoporous silica xerogels through the polymeric sol-gel technique. These γ-irradiated fiber preforms have been characterized by FTIR, UV-vis-NIR absorption spectroscopy, electron paramagnetic resonance, and photoluminescence measurements. We showed that a decrease in the glass fictive temperature leads to a decrease in the glass disorder and strained bonds. This mainly results in a lower defect generation rate and thus less radiation-induced attenuation in the UV-vis range. Furthermore, it was found that γ-radiation "hardness" is higher in Er3+-doped sol-gel silica compared to un-doped sol-gel silica and standard synthetic silica glasses. The present work demonstrates an effective strategy to improve the radiation resistance of optical fiber preforms and glasses through glass fictive temperature reduction.

Inclusion of ash and SO2 emissions from volcanic eruptions in WRF-Chem: development and some applications

Directory of Open Access Journals (Sweden)

M. Stuefer

2013-04-01

Full Text Available We describe a new functionality within the Weather Research and Forecasting (WRF model with coupled Chemistry (WRF-Chem that allows simulating emission, transport, dispersion, transformation and sedimentation of pollutants released during volcanic activities. Emissions from both an explosive eruption case and a relatively calm degassing situation are considered using the most recent volcanic emission databases. A preprocessor tool provides emission fields and additional information needed to establish the initial three-dimensional cloud umbrella/vertical distribution within the transport model grid, as well as the timing and duration of an eruption. From this source condition, the transport, dispersion and sedimentation of the ash cloud can be realistically simulated by WRF-Chem using its own dynamics and physical parameterization as well as data assimilation. Examples of model applications include a comparison of tephra fall deposits from the 1989 eruption of Mount Redoubt (Alaska and the dispersion of ash from the 2010 Eyjafjallajökull eruption in Iceland. Both model applications show good coincidence between WRF-Chem and observations.

Synthesis of Hollow Sphere and 1D Structural Materials by Sol-Gel Process.

Science.gov (United States)

Li, Fa-Liang; Zhang, Hai-Jun

2017-08-25

The sol-gel method is a simple and facile wet chemical process for fabricating advanced materials with high homogeneity, high purity, and excellent chemical reactivity at a relatively low temperature. By adjusting the processing parameters, the sol-gel technique can be used to prepare hollow sphere and 1D structural materials that exhibit a wide application in the fields of catalyst, drug or gene carriers, photoactive, sensors and Li-ion batteries. This feature article reviewed the development of the preparation of hollow sphere and 1D structural materials using the sol-gel method. The effects of calcination temperature, soaking time, pH value, surfactant, etc., on the preparation of hollow sphere and 1D structural materials were summarized, and their formation mechanisms were generalized. Finally, possible future research directions of the sol-gel technique were outlined.

LES RELATIONS ENTRE L’ERODABILITE DES SOLS ET LEURS PROPRIETES PHYSICO-MECANIQUES

Directory of Open Access Journals (Sweden)

I. C. Stanga

2005-10-01

Full Text Available L’érodabilité représente la susceptibilité des sols d’être érodés sous l’action des pluies, du ruissellement ou du vent. Cette susceptibilité est conditionnée par les propriétés physico-chimiques des sols. Dans l’article ci-dessous, on montre les relations qui existent entre l’érodabilité et les propriétés physico-mécaniques des sols, dont les plus importantes sont la granulométrie (surtout le rapport entre différentes fractions texturales, la structure, la densité, la permeabilité et la conductivité hydrauliques.

Thermodynamic analysis of sol-gel transition of gelatin in terms of water activity in various solutions.

Science.gov (United States)

Miyawaki, Osato; Omote, Chiaki; Matsuhira, Keiko

2015-12-01

Sol-gel transition of gelatin was analyzed as a multisite stoichiometric reaction of a gelatin molecule with water and solute molecules. The equilibrium sol-gel transition temperature, Tt , was estimated from the average of gelation and melting temperature measured by differential scanning calorimetry. From Tt and the melting enthalpy, ΔHsol , the equilibrium sol-to-gel ratio was estimated by the van't Hoff equation. The reciprocal form of the Wyman-Tanford equation, which describes the sol-to-gel ratio as a function of water activity, was successfully applied to obtain a good linear relationship. From this analysis, the role of water activity on the sol-gel transition of gelatin was clearly explained and the contributions of hydration and solute binding to gelatin molecules were separately discussed in sol-gel transition. The general solution for the free energy for gel-stabilization in various solutions was obtained as a simple function of solute concentration. © 2015 Wiley Periodicals, Inc.

High-pressure phase transitions of strontianite

Science.gov (United States)

Speziale, S.; Biedermann, N.; Reichmann, H. J.; Koch-Mueller, M.; Heide, G.

2015-12-01

Strontianite (SrCO3) is isostructural to aragonite, a major high-pressure polymorph of calcite. Thus it is a material of interest to investigate the high-pressure phase behavior of aragonite-group minerals. SrCO3 is a common component of natural carbonates and knowing its physical properties at high pressures is necessary to properly model the thermodynamic properties of complex carbonates, which are major crustal minerals but are also present in the deep Earth [Brenker et al., 2007] and control carbon cycling in the Earth's mantle. The few available high-pressure studies of SrCO3 disagree regarding both pressure stability and structure of the post-aragonite phase [Lin & Liu, 1997; Ono et al., 2005; Wang et al. 2015]. To clarify such controversies we investigated the high-pressure behavior of synthetic SrCO3 by Raman spectroscopy. Using a diamond anvil cell we compressed single-crystals or powder of strontianite (synthesized at 4 GPa and 1273 K for 24h in a multi anvil apparatus), and measured Raman scattering up to 78 GPa. SrCO3 presents a complex high-pressure behavior. We observe mode softening above 20 GPa and a phase transition at 25 - 26.9 GPa, which we interpret due to the CO3 groups rotation, in agreement with Lin & Liu [1997]. The lattice modes in the high-pressure phase show dramatic changes which may indicate a change from 9-fold coordinated Sr to a 12-fold-coordination [Ono, 2007]. Our results confirm that the high-pressure phase of strontianite is compatible with Pmmn symmetry. References Brenker, F.E. et al. (2007) Earth and Planet. Sci. Lett., 260, 1; Lin, C.-C. & Liu, L.-G. (1997) J. Phys. Chem. Solids, 58, 977; Ono, S. et al. (2005) Phys. Chem. Minerals, 32, 8; Ono, S. (2007) Phys. Chem. Minerals, 34, 215; Wang, M. et al. (2015) Phys Chem Minerals 42, 517.

The behaviour of a floating water bridge under reduced gravity conditions

International Nuclear Information System (INIS)

Fuchs, Elmar C; Agostinho, Luewton L F; Wexler, Adam; Wagterveld, R Martijn; Tuinstra, Jan; Woisetschlaeger, Jakob

2011-01-01

When high voltage is applied to pure water filled into two beakers close to each other, a connection forms spontaneously, giving the impression of a floating water bridge (Armstrong 1893 The Electrical Engineer pp 154-45, Uhlig W 2005 personal communication, Fuchs et al 2007 J. Phys. D: Appl. Phys. 40 6112-4, Fuchs et al 2008 J. Phys. D: Appl. Phys. 41 185502, Fuchs et al 2009 J. Phys. D: Appl. Phys. 42 065502, Fuchs et al 2010 J. Phys. D: Appl. Phys. 43 105502, Woisetschlaeger et al 2010 Exp. Fluids 48 121-31, Nishiumi and Honda 2009 Res. Lett. Phys. Chem. 2009 371650). This phenomenon is of special interest, since it comprises a number of phenomena currently tackled in modern water science. In this work, the behaviour of this phenomenon under reduced gravity conditions during a parabolic flight is presented by the means of high speed imaging with fringe projection. An analysis of the behaviour is presented and compared with theoretical considerations.

The behaviour of a floating water bridge under reduced gravity conditions

Energy Technology Data Exchange (ETDEWEB)

Fuchs, Elmar C; Agostinho, Luewton L F; Wexler, Adam; Wagterveld, R Martijn; Tuinstra, Jan [Wetsus, Center of Excellence for Sustainable Water Technology, Agora 1, 8900 CC Leeuwarden (Netherlands); Woisetschlaeger, Jakob, E-mail: elmar.fuchs@wetsus.nl [Institute for Thermal Turbomachinery and Machine Dynamics, Graz University of Technology, Inffeldgasse 25A, Graz (Austria)

2011-01-19

When high voltage is applied to pure water filled into two beakers close to each other, a connection forms spontaneously, giving the impression of a floating water bridge (Armstrong 1893 The Electrical Engineer pp 154-45, Uhlig W 2005 personal communication, Fuchs et al 2007 J. Phys. D: Appl. Phys. 40 6112-4, Fuchs et al 2008 J. Phys. D: Appl. Phys. 41 185502, Fuchs et al 2009 J. Phys. D: Appl. Phys. 42 065502, Fuchs et al 2010 J. Phys. D: Appl. Phys. 43 105502, Woisetschlaeger et al 2010 Exp. Fluids 48 121-31, Nishiumi and Honda 2009 Res. Lett. Phys. Chem. 2009 371650). This phenomenon is of special interest, since it comprises a number of phenomena currently tackled in modern water science. In this work, the behaviour of this phenomenon under reduced gravity conditions during a parabolic flight is presented by the means of high speed imaging with fringe projection. An analysis of the behaviour is presented and compared with theoretical considerations.

The behaviour of a floating water bridge under reduced gravity conditions

Science.gov (United States)

Fuchs, Elmar C.; Agostinho, Luewton L. F.; Wexler, Adam; Wagterveld, R. Martijn; Tuinstra, Jan; Woisetschläger, Jakob

2011-01-01

When high voltage is applied to pure water filled into two beakers close to each other, a connection forms spontaneously, giving the impression of a floating water bridge (Armstrong 1893 The Electrical Engineer pp 154-45, Uhlig W 2005 personal communication, Fuchs et al 2007 J. Phys. D: Appl. Phys. 40 6112-4, Fuchs et al 2008 J. Phys. D: Appl. Phys. 41 185502, Fuchs et al 2009 J. Phys. D: Appl. Phys. 42 065502, Fuchs et al 2010 J. Phys. D: Appl. Phys. 43 105502, Woisetschläger et al 2010 Exp. Fluids 48 121-31, Nishiumi and Honda 2009 Res. Lett. Phys. Chem. 2009 371650). This phenomenon is of special interest, since it comprises a number of phenomena currently tackled in modern water science. In this work, the behaviour of this phenomenon under reduced gravity conditions during a parabolic flight is presented by the means of high speed imaging with fringe projection. An analysis of the behaviour is presented and compared with theoretical considerations.

Dynamics Research on the Gelling Course of Silica Sol

Institute of Scientific and Technical Information of China (English)

LUYi－chun; LIZai－geng

1995-01-01

Dreipping electrolytes into silica sol ,gelling reaction will occur,The research indicates:this is a complicated physicemistry course,which consists of a pre-reaction and a polymerizaion,The former controls the whole course,and in which electronic layers of the sol's particles be-come more and more thiner,but with incresing of the sol concentration,its control force will be diminished ,till the fast-coagulation ,the gelling couse becomes o-controlled,The latter is an in-finite polymeric chani-reaction.The result of gelatination is to produce a very big plymeric molecule-gel,which involves in all space,includes all water ,and its molecular weight is in-definite big.The researh also indicates:the dy-namic course of the gelling could be described quantitaively by an experience formula:lgt=-nlgc+B,All of the characteristic values have definite physical meaning,Electronic value of the contrary-inos is the biggest influential factor ,the natures of the contrary-ions and the natures of the same-electronic-inos have a few influential forces on the characteristic values,The temperature increasing makes the gelling reaction fast.

A Case Study in Competitive Technical and Market Intelligence Support and Lessons Learned for the uChemLab LDRD Grand Challenge Project; TOPICAL

International Nuclear Information System (INIS)

SOUTHWELL, EDWIN T.; GARCIA, MARIE L.; MEYERS, CHARLES E.

2001-01-01

The(mu)ChemLab(trademark) Laboratory Directed Research and Development (LDRD) Grand Challenge project began in October 1996 and ended in September 2000. The technical managers of the(mu)ChemLab(trademark) project and the LDRD office, with the support of a consultant, conducted a competitive technical and market demand intelligence analysis of the(mu)ChemLab(trademark). The managers used this knowledge to make project decisions and course adjustments. CTI/MDI positively impacted the project's technology development, uncovered potential technology partnerships, and supported eventual industry partner contacts. CTI/MDI analysis is now seen as due diligence and the(mu)ChemLab(trademark) project is now the model for other Sandia LDRD Grand Challenge undertakings. This document describes the CTI/MDI analysis and captures the more important ''lessons learned'' of this Grand Challenge project, as reported by the project's management team

Etat Du Magnesium Dans Quelques Sols Sales Du Sud Et Du ...

African Journals Online (AJOL)

étude a été réalisée sur 86 échantillons de sols provenant du Centre et du Sud de l´Irak. L\\'expérimentation a consisté, d´une part, à calculer les différents sels dominants dans les sols salés par la méthode de combinaison hypothétique et, ...

Electron and Hole Behavior in Powdered TiO2 - Photoluminescence and Infrared Studies

Science.gov (United States)

2014-04-01

and Selected Results. Chem. Rev. 1995, 95, 735-758. 6. Goswami, D. Y., A Review of Engineering Developments of Aqueous Phase Solar Photocatalytic...B., Surface-Bound Carbonyl - Compounds as Lewis-Acids - Photoluminescence as a Probe for the Binding of Ketones and Aldehydes to Cadmium-Sulfide and...Photoassisted Reaction of Water/ Methanol Mixture. J. Phys. Chem. C 2007, 111, 693-699. 51. Nakajima, H.; Itoh, K.; Murabayashi, M., Influences of C-1-C-3

Rate Processes in Dissipative Systems: 50 Years After Kramers, Discussion Meeting Held in Tutzing (Germany, F.R.) on 10-13 September 1990

Science.gov (United States)

1990-09-13

Chem. Soc., Faraday Trans. [5] S. T. Abdel-Halim, M. H. Abdel-Kader, and U. E. Steiner , J. 2, 83, 1941 (1987), Phys. Chem 92, 4324 (1988). [29] W...December 5th, 1990) Zusammensetzung, Eigenschaften und Anwendungen Mesomorpher Tensidphasen RUDOLF HEUSCH Leverkusen, Paul-Klee-StraBe 85 (Received on...Institut f~r Anorganisehe Chemnie der Universitiit Rudower Chaussee 5, 0-1199 Physikalisehe Chemie) Rudolf - Bern, Freie Stra~e 3, CH-3000 Bern, be- Berlin

Morphology and the isoelectric point of nanosized aqueous ceria sols

International Nuclear Information System (INIS)

Gulicovski, Jelena J.; Bračko, Ines; Milonjić, Slobodan K.

2014-01-01

Ceria sols were synthesized by a forced hydrolysis method using cerium sulphate or cerium nitrate as precursors. High-resolution TEM was used to determine the microstructure and particle size of CeO 2 . A polycrystalline structure of ceria sols with crystallite sizes of 4.4 and 8.6 nm was obtained. The particles had a well-defined polyhedral shape. Direct bandgaps for ceria nanoparticles were 2.80 and 3.31 eV, respectively. The isoelectric point, pH iep , of ceria sols in KNO 3 solutions was investigated. The isoelectric point of ceria was found to be pH iep  = 7.6 ± 0.2. The obtained results indicate that the isoelectric point in the presence of SO 4 2− ions shifts to lower pH value. The particle size of ceria increases with pH, reaching the maximum value at pH iep as the result of agglomeration . - Highlights: • Ceria sols with cubic phase nanoparticles have been successfully synthesized. • The isoelectric point of ceria oxide in KNO 3 solutions was p Hiep  = 7.6 ± 0.2. • The specific adsorption of SO 4 2− ions causes a shift in IEP to lower pH (pH iep  = 6.7). • The correlation between IEP and the maximum diameter of particles was observed

Hydroxyapatite, fluor-hydroxyapatite and fluorapatite produced via the sol-gel method. Optimisation, characterisation and rheology.

Science.gov (United States)

Tredwin, Christopher J; Young, Anne M; Georgiou, George; Shin, Song-Hee; Kim, Hae-Won; Knowles, Jonathan C

2013-02-01

Currently, most titanium implant coatings are made using hydroxyapatite and a plasma spraying technique. There are however limitations associated with plasma spraying processes including poor adherence, high porosity and cost. An alternative method utilising the sol-gel technique offers many potential advantages but is currently lacking research data for this application. It was the objective of this study to characterise and optimise the production of Hydroxyapatite (HA), fluorhydroxyapatite (FHA) and fluorapatite (FA) using a sol-gel technique and assess the rheological properties of these materials. HA, FHA and FA were synthesised by a sol-gel method. Calcium nitrate and triethylphosphite were used as precursors under an ethanol-water based solution. Different amounts of ammonium fluoride (NH4F) were incorporated for the preparation of the sol-gel derived FHA and FA. Optimisation of the chemistry and subsequent characterisation of the sol-gel derived materials was carried out using X-ray Diffraction (XRD) and Differential Thermal Analysis (DTA). Rheology of the sol-gels was investigated using a viscometer and contact angle measurement. A protocol was established that allowed synthesis of HA, FHA and FA that were at least 99% phase pure. The more fluoride incorporated into the apatite structure; the lower the crystallisation temperature, the smaller the unit cell size (changes in the a-axis), the higher the viscosity and contact angle of the sol-gel derived apatite. A technique has been developed for the production of HA, FHA and FA by the sol-gel technique. Increasing fluoride substitution in the apatite structure alters the potential coating properties. Crown Copyright © 2012. Published by Elsevier Ltd. All rights reserved.

Three-body problem in quantum mechanics: Hyperspherical elliptic coordinates and harmonic basis sets

International Nuclear Information System (INIS)

Aquilanti, Vincenzo; Tonzani, Stefano

2004-01-01

Elliptic coordinates within the hyperspherical formalism for three-body problems were proposed some time ago [V. Aquilanti, S. Cavalli, and G. Grossi, J. Chem. Phys. 85, 1362 (1986)] and recently have also found application, for example, in chemical reaction theory [see O. I. Tolstikhin and H. Nakamura, J. Chem. Phys. 108, 8899 (1998)]. Here we consider their role in providing a smooth transition between the known 'symmetric' and 'asymmetric' parametrizations, and focus on the corresponding hyperspherical harmonics. These harmonics, which will be called hyperspherical elliptic, involve products of two associated Lame polynomials. We will provide an expansion of these new sets in a finite series of standard hyperspherical harmonics, producing a powerful tool for future applications in the field of scattering and bound-state quantum-mechanical three-body problems

Molecular dynamics simulations of glycerol glass-forming liquid

International Nuclear Information System (INIS)

Blieck, J.; Affouard, F.; Bordat, P.; Lerbret, A.; Descamps, M.

2005-01-01

Structural and dynamical properties of liquid glycerol have been investigated by Molecular Dynamics simulations. An improved model based on a slight reparametrisation of the all-atoms AMBER force field used in [R. Chelli, P. Procacci, G. Cardini, R.G.D. Valle, S. Califano, Phys. Chem. Chem. Phys. 1 (1999) 871] is presented. The structure remains satisfactory, qualitatively similar to that obtained from the original model. This new model is also found to reproduce significantly better the diffusion coefficient and the correlations times as they can be deduced from neutron spin echo (NSE) experiments. Structural heterogeneities revealed as a pre-peak of the static structure factor S(Q) close to Q ∼ 0.6 A -1 are observed. Our results are also found compatible with predictions of the Mode Coupling Theory

Torsional, Vibrational and Vibration-Torsional Levels in the S_{1} and Ground Cationic D_{0}^{+} States of Para-Fluorotoluene

Science.gov (United States)

Gardner, Adrian M.; Tuttle, William Duncan; Whalley, Laura E.; Claydon, Andrew; Carter, Joseph H.; Wright, Timothy G.

2017-06-01

The S_{1} electronic state and ground state of the cation of para-fluorotoluene (pFT) have been investigated using resonance-enhanced multiphoton ionization (REMPI) spectroscopy and zero-kinetic-energy (ZEKE) spectroscopy. Here we focus on the low wavenumber region where a number of "pure" torsional, fundamental vibrational and vibration-torsional levels are expected; assignments of observed transitions are discussed, which are compared to results of published work on toluene (methylbenzene) from the Lawrance group. The similarity in the activity observed in the excitation spectrum of the two molecules is striking. A. M. Gardner, W. D. Tuttle, L. Whalley, A. Claydon, J. H. Carter and T. G. Wright, J. Chem. Phys., 145, 124307 (2016). J. R. Gascooke, E. A. Virgo, and W. D. Lawrance J. Chem. Phys., 143, 044313 (2015).

Comment on 'Instability of the Shukla mode in a dusty plasma containing equilibrium density and magnetic field inhomogeneities' [Phys. Plasmas 11, 1732 (2004)] and 'New resonance and cut-off for low-frequency electromagnetic waves in dusty magnetoplasmas' [Phys. Plasmas 11, 2307 (2004)

International Nuclear Information System (INIS)

Rudakov, Leonid

2004-01-01

It is shown that the oscillation named by Shukla as the 'Shukla mode' is well known in the plasma physics literature as the magnetic drift wave. In addition, the instability of these modes in a cold plasma as claimed by Shukla et al. [Phys. Plasmas 11, 1732 (2004)] does not exist and is due to a mathematical error in their analysis. Also the 'new' resonance and new cutoff frequencies claimed by Shukla et al. and Mamum et al. [Phys Plasmas 11, 2307 (2004)] have been known in the published literature for decades

Sol-Gel Material-Enabled Electro-Optic Polymer Modulators

Science.gov (United States)

Himmelhuber, Roland; Norwood, Robert A.; Enami, Yasufumi; Peyghambarian, Nasser

2015-01-01

Sol-gels are an important material class, as they provide easy modification of material properties, good processability and are easy to synthesize. In general, an electro-optic (EO) modulator transforms an electrical signal into an optical signal. The incoming electrical signal is most commonly information encoded in a voltage change. This voltage change is then transformed into either a phase change or an intensity change in the light signal. The less voltage needed to drive the modulator and the lower the optical loss, the higher the link gain and, therefore, the better the performance of the modulator. In this review, we will show how sol-gels can be used to enhance the performance of electro-optic modulators by allowing for designs with low optical loss, increased poling efficiency and manipulation of the electric field used for driving the modulator. The optical loss is influenced by the propagation loss in the device, as well as the losses occurring during fiber coupling in and out of the device. In both cases, the use of sol-gel materials can be beneficial due to the wide range of available refractive indices and low optical attenuation. The influence of material properties and synthesis conditions on the device performance will be discussed. PMID:26225971

Sol-gel synthesis of lanthanum-gallate-based ceramic coatings

International Nuclear Information System (INIS)

Golubko, N.V.; Kaleva, G.M.; Roginskaya, Yu.E.; Politova, E.D.

2007-01-01

Phase-pure (La 0.9 Sr 0.1 )(Ga 0.7 Fe 0.3 )O 3-y and (Sr 1.8 La 0.2 )(GaFe)O 5.1 solid solutions with the perovskite and brownmillerite structures have been prepared from salt solutions by sol-gel processing at temperatures from 570 to 870 K. Ceramic coatings up to 100 μm in thickness have been produced by applying suspensions of the sol-gel powders to various substrates. The structure and microstructure of the ceramic coatings have been studied by X-ray diffraction and scanning electron microscopy [ru

On the issues of resolving a low melting combination as a definite ...

Indian Academy of Sciences (India)

On the issues of resolving a low melting combination as a definite eutectic or an elusive cocrystal: A critical .... and external (surroundings - temperature, pressure, sol- vent, kinetics, etc.) ...... Chem. Res. 39 2068; (d) Urbanus J, Roelands C P M,.

PREDIKSI SEBARAN ASAP KEBAKARAN HUTAN/LAHAN MENGGUNAKAN WRF/CHEM (Studi Kasus: Tanggal 14 dan 20 Juni 2012, Pekanbaru-Riau

Directory of Open Access Journals (Sweden)

Eko Heriyanto

2015-01-01

Full Text Available Penelitian ini bertujuan mengembangkan prediksi sebaran asap kebakaran hutan/lahan di wilayah Indonesia. Simulasi prediksi sebaran  asap (hindcast menggunakan model Weather Research and Forecasting with CHEMistry (WRF/CHEM pada kasus kebakaran hutan/lahan tanggal 14 dan 20 Juni 2012 di wilayah Pekanbaru-Riau. Dalam penelitian ini digunakan data luaran WRF resolusi 25 km dan emisi global . Hasil simulasi  konsentrasi Carbon Monoxide (CO luaran WRF/CHEM menggambarkan pola yang identik dengan hasil luaran Monitoring Atmospheric Composition and Climate (MACC-Reanalysis 1.10. Dilakukan juga analisis kualitatif terhadap hasil simulasi kedua model dengan citra satelit Aqua-Terra MODIS, NOAA-18, dan total column CO Atmospheric Infrared Sounder (AIRS dari NASA. Korelasi simulasi kedua model menunjukkan nilai yang baik antara 0.55 – 0.83. Secara umum dapat disimpulkan bahwa WRF/CHEM mampu mensimulasikan sebaran asap kebakaran hutan/lahan secara akurat. Hasil penelitian ini bisa menjadi salah satu langkah awal dalam pengembangan sistem peringatan dini sebaran asap kebakaran hutan/lahan di wilayah Indonesia.   This study aims to develop a predictive distribution of forest fire smoke/land in the territory of Indonesia. The simulation of smoke spread prediction (hindcast is using the Weather Research and Forecasting Model with CHEMistry (WRF/CHEM in the case of forest fires/land dated June 14, 2012 in Pekanbaru-Riau region. This study uses the WRF data output resolution 25 km and global emissions. Carbon Monoxide concentration simulation results (CO which is the WRF/CHEM output describes patterns that are identical to the results of Monitoring Atmospheric Composition and Climate (MACC-Reanalysis 1.1250 outcomes. a qualitative analysis of the results of the both simulation models with satellite imagery MODIS Aqua-Terra,NOAA-18 and the Total column CO Atmospheric Infrared Sounder (Airs from NASA has  been conducted as well. Both simulation models show a

Novel synthesis of Prussian blue nanoparticles and nanocomposite sol: Electro-analytical application in hydrogen peroxide sensing

International Nuclear Information System (INIS)

Pandey, Prem C.; Pandey, Ashish K.

2013-01-01

Highlights: ► Novel process for the synthesis of PBNPs sol of 15.8 nm size is reported. ► The PBNPs sol shows the electron transfer rate constant to the order of 32.1 s −1 ► The PBNPs sol has shown the functional activity for making the nanocomposite. ► The nanocomposite with tris(2,2′-bipyridyl)ruthenium shows photoluminiscent ability. ► The PBNPs and its nanocomposite (PB-Rubpy) show high sensitivity for H 2 O 2 sensing. - Abstract: This paper reports a new method for the synthesis of Prussian blue nanoparticles (PBNPs) sol of homogeneous dispersion with average particle size to the order of 15.8 nm. The new method of PBNPs sol synthesis is based on the interaction of active concentrations of 3-aminopropylalkoxysilane, cyclohexanone and single precursor potassium ferricyanide under ambient conditions. The PBNPs sol shows excellent electrochemistry with electron transfer rate constant to the order of 32.1 s −1 . The resulting PBNPs sol has been found highly stable for practical applications and shows functional activity for making nanocomposite sol with tris(2,2′-bipyridyl) ruthenium (Rubpy). The PB-Rubpy nanocomposite shows high sensitivity for H 2 O 2 electrochemical sensing to the order of 1102.0 μA mM −1 cm −2 and storage stability of the materials for more than 3 months. In addition, these nanocomposite exhibits excellent electrocatalytic property for hydrogen peroxide (H 2 O 2 ) sensing with catalytic rate constant to the order of 3.14 × 10 3 M −1 s −1 . The PB-Rubpy nanocomposite sol, apart from electrocatalytic application, shows photoluminiscent ability for many opto-electroanalytical applications. In addition to that functional property of PBNPs sol for making nanodispersion with several known nanoparticles of gold, silver, palladium along with in situ synthesis of mixed metal hexacyanoferrate have also been observed.

A comparative study of planar, SPECT, x-ray CT and angiographic imaging in the detectability of space occupying lesion (SOL) of liver

International Nuclear Information System (INIS)

Manabe, Takao; Oda, Junro; Kamino, Toshio

1986-01-01

Planar, SPECT, X-CT, and angiography were compared in 47 patients with suspected SOL in the liver. SPECT had greater sensitivity and specificity in detecting SOLs than planar. Especially the detection of SOL less than 3 cm was improved, and the smallest SOL detected by SPECT was 1.0 cm in diameter. SPECT appears reliable procedure for screening SOLs in the liver. Compared with X-CT, SPECT had nearly equal sensitivity in detecting SOLs more than 3 cm, and X-CT had higher sensitivity in detecting SOLs less than 3 cm. But in some cases, for example isodensity SOL, SPECT could detect the SOL which was missed by X-CT. (author)

Sol-gel processes. January 1970-September 1989 (Citations from the NTIS data base). Report for January 1970-September 1989

International Nuclear Information System (INIS)

1989-09-01

This bibliography contains citations concerning the development and utilization of sol-gel processes and techniques. Topics include antireflective coatings, studies of sol-gel transitions, sol-gel synthesis and polymerization, sol-gel derived thin films and glasses, and sol-gel production of microspheres. Applications in nuclear waste management, nuclear-fuel manufacturing, glass optical waveguide development, and solar-energy collection are presented. (This updated bibliography contains 179 citations, 39 of which are new entries to the previous edition.)

Effect of concentrations of plasticizers on the sol-gel properties developed from alkoxides precursors

Energy Technology Data Exchange (ETDEWEB)

Kunst, Sandra Raquel; Longhi, Marielen; Zini, Lucas Pandolphi [Universidade de Caxias do Sul (CCET/UCS), Caxias do Sul, RS (Brazil). Centro de Ciências Exatas e Tecnologia; Beltrami, Lilian Vanessa Rossa; Boniatti, Rosiana; Cardoso, Henrique Ribeiro Piaggio; Vega, Maria Rita Ortega; Malfatti, Célia de Fraga, E-mail: lvrossa@yahoo.com.br [Universidade Federal do Rio Grande do Sul (LAPEC/UFRGS), Porto Alegre, RS (Brazil). Laboratorio de Pesquisa em Corrosão

2017-07-01

Coatings developed through sol-gel method is presented as an interesting replacement to chromium coating. Sol-gel method present advantages as high purity and excellent distribution of the components. The objective of this work is to synthesize and characterize a film obtained by sol-gel route. The film was prepared with 3-(trimethoxysilylpropyl) methacrylate (TMSPMA), tetraethoxysilane (TEOS) and cerium nitrate, using water and ethanol as solvents. Polyethyleneglycol (PEG) plasticizer was added at four different concentrations. The sol was characterized by techniques of viscosity, thermogravimetric analysis (TGA), X-ray diffraction (XRD) nuclear magnetic resonance spectroscopy (NMR) and Fourier transform infrared spectroscopy (FT-IR). The results showed that tetrafunctional alkoxides condensation was retarded by the plasticizer, forming a compact film. The film with 20 g.L-1 of PEG showed the best electrochemical behavior. (author)

Synthesis and characterization of the Pt/SiO2 nanocomposite by the sol-gel method

Directory of Open Access Journals (Sweden)

A. Salabat

2011-01-01

Full Text Available The silica supported platinum nanoparticles was synthesized by using the sol-gel method. The possibility of using diamminedinitro platinum (II as Pt precursor and effect of metal precursor concentration on the final Pt nanoparticle size was investigated. A stable silica sol was prepared via hydrolysis of tetraethyl orthosilicate (TEOS as a metal alcoxide and condensation reaction. Subsequently, diamminedinitro platinum (II was added to sol to form the Pt/silica sol. After drying and calcination of the sol, the Pt/SiO2 nanocpmposite has been obtained. Crystallographic information and crystalline size of the synthesized Pt/SiO2 were determined by X-ray diffraction (XRD method. Morphology of the nanoparticles and hydrogen-bonding interaction between silanol groups and amine ligands were characterized by SEM and Fourier transform infrared (FTIR spectra, respectively. Transmission Electron Microscopy (TEM was employed in evaluating the distribution and size of the platinum nanoparticles in the silica.

density functional theory approach

Indian Academy of Sciences (India)

YOGESH ERANDE

2017-07-27

Jul 27, 2017 ... a key role in all optical switching devices, since their optical properties can be .... optimized in the gas phase using Density Functional Theory. (DFT).39 The ...... The Mediation of Electrostatic Effects by Sol- vents J. Am. Chem.

SolCyc: a database hub at the Sol Genomics Network (SGN) for the manual curation of metabolic networks in Solanum and Nicotiana specific databases

Science.gov (United States)

Foerster, Hartmut; Bombarely, Aureliano; Battey, James N D; Sierro, Nicolas; Ivanov, Nikolai V; Mueller, Lukas A

2018-01-01

Abstract SolCyc is the entry portal to pathway/genome databases (PGDBs) for major species of the Solanaceae family hosted at the Sol Genomics Network. Currently, SolCyc comprises six organism-specific PGDBs for tomato, potato, pepper, petunia, tobacco and one Rubiaceae, coffee. The metabolic networks of those PGDBs have been computationally predicted by the pathologic component of the pathway tools software using the manually curated multi-domain database MetaCyc (http://www.metacyc.org/) as reference. SolCyc has been recently extended by taxon-specific databases, i.e. the family-specific SolanaCyc database, containing only curated data pertinent to species of the nightshade family, and NicotianaCyc, a genus-specific database that stores all relevant metabolic data of the Nicotiana genus. Through manual curation of the published literature, new metabolic pathways have been created in those databases, which are complemented by the continuously updated, relevant species-specific pathways from MetaCyc. At present, SolanaCyc comprises 199 pathways and 29 superpathways and NicotianaCyc accounts for 72 pathways and 13 superpathways. Curator-maintained, taxon-specific databases such as SolanaCyc and NicotianaCyc are characterized by an enrichment of data specific to these taxa and free of falsely predicted pathways. Both databases have been used to update recently created Nicotiana-specific databases for Nicotiana tabacum, Nicotiana benthamiana, Nicotiana sylvestris and Nicotiana tomentosiformis by propagating verifiable data into those PGDBs. In addition, in-depth curation of the pathways in N.tabacum has been carried out which resulted in the elimination of 156 pathways from the 569 pathways predicted by pathway tools. Together, in-depth curation of the predicted pathway network and the supplementation with curated data from taxon-specific databases has substantially improved the curation status of the species–specific N.tabacum PGDB. The implementation of this

Atmospheric aerosol characteristics retrieved using ground based ...

Indian Academy of Sciences (India)

negative in summer due to enhanced tourists' arrival and also in autumn months due to the month- long International .... ces due to socio-economic activities, population growth ...... in aerosol optical properties over China; Atmos. Chem. Phys.

Sol-Gel Synthesis of Phosphate-Based Glasses for Hydrophilic Enamel Applications

International Nuclear Information System (INIS)

Kim, Dae-Sung; Ryu, Bong-ki

2017-01-01

In this study, quaternary phosphate-based sol-gel derived glasses were synthesized from a P 2 O 5 -CaO-Na 2 O-TiO 2 system with a high TiO 2 content of up to 50 mol%. The sol-gel method was chosen because incorporating a high percentage of titanium into a phosphate network via traditional melt-quench methods is non-trivial. The structure and thermal properties of the obtained stabilized sol-gel glasses were characterized using X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, and differential scanning calorimetry (DSC). The XRD results confirmed the amorphous nature of all of the stabilized sol–gel derived glasses. The FTIR results revealed that added TiO 2 enters the network as (TiO 6 ), which likely acts as a modifier oxide. Consequently, the number of terminal oxygen atoms increases, leading to an increase in the number of P-OH bonds. In addition, DSC results confirmed a decrease in glass transition and crystallization temperatures with increasing TiO 2 content. This is the first report of a sol-gel synthesis strategy combined with enameling to prepare glass at low processing temperatures and the first use of such a system for both hydrophilic and chemical resistance purposes.

Sol-Gel Synthesis of Phosphate-Based Glasses for Hydrophilic Enamel Applications

Energy Technology Data Exchange (ETDEWEB)

Kim, Dae-Sung; Ryu, Bong-ki [Pusan National University, Busan (Korea, Republic of)

2017-04-15

In this study, quaternary phosphate-based sol-gel derived glasses were synthesized from a P{sub 2}O{sub 5}-CaO-Na{sub 2}O-TiO{sub 2} system with a high TiO{sub 2} content of up to 50 mol%. The sol-gel method was chosen because incorporating a high percentage of titanium into a phosphate network via traditional melt-quench methods is non-trivial. The structure and thermal properties of the obtained stabilized sol-gel glasses were characterized using X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, and differential scanning calorimetry (DSC). The XRD results confirmed the amorphous nature of all of the stabilized sol–gel derived glasses. The FTIR results revealed that added TiO{sub 2} enters the network as (TiO{sub 6}), which likely acts as a modifier oxide. Consequently, the number of terminal oxygen atoms increases, leading to an increase in the number of P-OH bonds. In addition, DSC results confirmed a decrease in glass transition and crystallization temperatures with increasing TiO{sub 2} content. This is the first report of a sol-gel synthesis strategy combined with enameling to prepare glass at low processing temperatures and the first use of such a system for both hydrophilic and chemical resistance purposes.

Integrated core-SOL simulations of L-mode plasma in ITER and Indian demo

International Nuclear Information System (INIS)

Wisitsorasak, Apiwat; Onjun, Thawatchai; Kanjanaput, Wittawat

2015-01-01

Core-SOL simulations are carried out using 1.5D BALDUR integrated predictive modeling code to investigate tokamak plasma in ITER and Indian DEMO reactors operating in low confinement mode (L-Mode). In each simulation, the plasma current, temperature, and density profiles in both core and SOL region are evolved self-consistency. The SOL is simulated by integrating the fluid equations, including sources, along the field lines. The solutions in SOL subsequently provide as the boundary conditions of core plasma region on low-confinement mode. The core plasma transport model is described using a combination of anomalous transport by Multi-Mode-Model version 2001 (MMM2001) and neoclassical transport calculated by NCLASS module together with the toroidal velocity based on the torque due to Neoclassical Toroidal Viscosity (NTV). In addition, a sensitivity analysis is explored by varying plasma parameters, such as plasma density and auxiliary heating power. Furthermore, the ignition tests are conducted to observed plasma response in each design after shutting down an auxiliary heating. (author)

Properties of Zn O/Cr thin films prepared by Sol-Gel

International Nuclear Information System (INIS)

Tirado G, S.; Olvera A, R.

2014-08-01

Zn O films and those superficially modified with chromium were deposited on substrates of soda-lime glass, using the Sol-Gel process and the repeated immersion method. Starting from dehydrated zinc acetate was prepared a solution to 0.6 M to ambient temperature in 2-methoxyethanol and monoethanolamine (Mea) stirring magnetically. The Sol was prepared with an aging to seven days and was used to grow a films group with thickness to eight immersions. These same films were superficially modified with several depositions of a chromium nitrate Sol dissolved in ethanol to low concentration. The Zn O films were structurally characterized by X-ray diffraction, its chemical composition by energy dispersive X-ray spectroscopy and its morphology by scanning electron microscopy and atomic force microscopy, as well as their optical properties by UV-vis. Of the obtained results are proposed possible applications. (author)

Study of silica sol-gel materials for sensor development

Science.gov (United States)

Lei, Qiong

Silica sol-gel is a transparent, highly porous silicon oxide glass made at room temperature by sol-gel process. The name of silica sol-gel comes from the observable physical phase transition from liquid sol to solid gel during its preparation. Silica sol-gel is chemically inert, thermally stable, and photostable, it can be fabricated into different desired shapes during or after gelation, and its porous structure allows encapsulation of guest molecules either before or after gelation while still retaining their functions and sensitivities to surrounding environments. All those distinctive features make silica sol-gel ideal for sensor development. Study of guest-host interactions in silica sol-gel is important for silica-based sensor development, because it helps to tailor local environments inside sol-gel matrix so that higher guest loading, longer shelf-life, higher sensitivity and faster response of silica gel based sensors could be achieved. We focused on pore surface modification of two different types of silica sol-gel by post-grafting method, and construction of stable silica hydrogel-like thin films for sensor development. By monitoring the mobility and photostability of rhodamine 6G (R6G) molecules in silica alcogel thin films through single molecule spectroscopy (SMS), the guest-host interactions altered by post-synthesis grafting were examined. While physical confinement remains the major factor that controls mobility in modified alcogels, both R6G mobility and photostability register discernable changes after surface charges are respectively reversed and neutralized by aminopropyltriethoxysilane (APTS) and methyltriethoxysilane (MTES) grafting. The change in R6G photostability was found to be more sensitive to surface grafting than that of mobility. In addition, silica film modification by 0.4% APTS is as efficient as that by pure MTES in lowering R6G photostability, which suggests that surface charge reversal is more effective than charge neutralization

Luminescent hybrid porphyrinosilica obtained by sol gel chemistry

Directory of Open Access Journals (Sweden)

Neri Cláudio Roberto

2003-01-01

Full Text Available The sol-gel process is a methodology used to obtain organic-inorganic hybrid solids, which open new possibilities in the field of material science. The sol-gel technique offers a low temperature attractive approach for introducing organic molecules into amorphous materials. In order to introduce tetrakis (2-hydroxy-5-nitrophenylporphyrin covalently bounded to a silicate matrix, the inorganic precursor 3-isocyanatopropyltriethoxysilane was added (molar ratio 2:1 to the porphyrin solution in anhydrous dimethylformamide and triethylamine. The isolated porphyrin and the hybrid porphyrinosilica have excitation maximum centred at 400 nm and 424 nm, respectively and the emission spectra for both materials has bands centred at 650 nm and 713 nm. The formation of hybrid matrix was investigated by FTIR.

Preparation of TiO2 thin films from autoclaved sol containing needle-like anatase crystals

International Nuclear Information System (INIS)

Ge Lei; Xu Mingxia; Fang Haibo; Sun Ming

2006-01-01

A new inorganic sol-gel method was introduced in this paper to prepare TiO 2 thin films. The autoclaved sol with needle-like anatase crystals was synthesized using titanyl sulfate (TiOSO 4 ) and peroxide (H 2 O 2 ) as starting materials. The transparent anatase TiO 2 thin films were prepared on glass slides from the autoclaved sol by sol-gel dip-coating method. A wide range of techniques such as Fourier transform infrared transmission spectra (FT-IR), X-ray diffraction (XRD), thermogravimetry-differential thermal analysis (TG-DTA), scanning electron microscopes, X-ray photoelectron spectroscopy (XPS) and ultraviolet-visible spectrum were applied to characterize the autoclaved sol and TiO 2 thin films. The results indicate that the autoclaved sol is flavescent, semitransparent and stable at room temperature. The anatase crystals of TiO 2 films connect together to form net-like structure after calcined and the films become uniform with increasing heating temperature. The surface of the TiO 2 films contain not only Ti and O elements, but also a small amount of N and Na elements diffused from substrates during heat treatment. The TiO 2 films are transparent and their maximal light transmittances exceed 80% under visible light region

Electric probe diagnostics for measuring SOL parameters, wall and divertor fluxes in KSTAR

Energy Technology Data Exchange (ETDEWEB)

Kim, Heung-Su, E-mail: kimhs@nfri.re.kr [National Fusion Research Institute, Daejeon (Korea, Republic of); Bak, Jun-Gyo [National Fusion Research Institute, Daejeon (Korea, Republic of); Bae, Min-Keun; Chung, Kyu-Sun [Hanyang University, Seoul (Korea, Republic of); Hong, Suk-Ho [National Fusion Research Institute, Daejeon (Korea, Republic of)

2016-11-01

Highlights: • Some components in EPDs were improved to investigate characteristics of the SOL plasmas and to measure wall and divertor fluxes in the KSTAR tokamak plasmas. From the upgrades in the EPDs, the measured error of the elapsed distance for the evaluation of the SOL profiles can be reduced up to 1%. • In the SOL parameter measurement during IWL plasma, the e-folding lengths in the main SOL region lTe and lne were evaluated as 3.5 cm and 2.1 cm, respectively. • From flux measurement at the far SOL during a diverted ELMy H-mode, peaked heat flux toward to outboard wall during ELMs might be less than 1% of the peaked divertor heat flux. • The movement of an OSP during a diverted H-mode can be detected from the divertor probe measurement, and the peaked heat flux near the OSP was estimated as few MW m-2. - Abstract: Some components in electric probe diagnostics (EPDs) are improved in order to investigate characteristics of edge plasmas in the upstream scrape-off-layer (SOL) region and to measure wall and divertor fluxes during L-mode and H-mode plasma discharges in the Korea Superconducting Tokamak Advanced Research (KSTAR). From the upgrades in the EPDs, the measured error of the elapsed distance for the evaluation of the SOL profiles can be reduced up to 1% and the ion saturation current of up to 1.0 A near an outer strike point (OSP) can be measured at the divertor region. In the SOL profile measurements during L-mode and inner wall limited plasma (B{sub T} = 2.0 T, I{sub p} = 0.4 MA), the e-folding lengths in the main SOL region λ{sub Te} and λ{sub ne} are evaluated as 3.5 cm and 2.1 cm, respectively. From particle flux measurement at the far SOL region during a diverted ELMy H-mode discharge (B{sub T} = 1.8 T, I{sub p} = 0.65 MA), peaked heat flux toward to outboard wall during ELM bursts is estimated up to ∼20 k Wm{sup −2}, which may be less than 1% of the peaked divertor heat flux expected for the neutral beam (NB) heating power P{sub NB

78 FR 45268 - Notice of Availability of the San Diego Gas & Electric Ocotillo Sol Solar Project Final...

Science.gov (United States)

2013-07-26

...] Notice of Availability of the San Diego Gas & Electric Ocotillo Sol Solar Project Final Environmental...) Ocotillo Sol Solar Project in Imperial County, California, and by this notice is announcing its... Ocotillo Sol Solar Project Final EIS/Proposed CDCA Plan Amendment have been sent to affected Federal, State...

Effectiveness of silica based sol-gel microencapsulation method for odorants and flavors leading to sustainable environment.

Science.gov (United States)

Ashraf, Muhammad Aqeel; Khan, Aysha Masood; Ahmad, Mushtaq; Sarfraz, Maliha

2015-01-01

Microencapsulation has become a hot topic in chemical research. Technology mainly used for control release and protection purposes. The sol-gel micro encapsulation approach for fragrance and aroma in porous silica-based materials leads to sustainable odorant and flavored materials with novel and unique beneficial properties. Sol-gel encapsulation of silica based micro particles considered economically cheap as capital investment in manufacturing is very low and environmentally friendly. Amorphous sol-gel SiO2 is non-toxic and safe, whereas the sol-gel entrapment of delicate chemicals in its inner pores results in pronounced chemical and physical stabilization of the entrapped active agents, thereby broadening the practical utilization of chemically unstable essential oils (EOs). Reviewing progress in the fabrication of diverse odorant and flavored sol-gels, shows us how different synthetic strategies are appropriate for practical application with important health and environmental benefits.

Fluorescence metrology of silica sol-gels

Indian Academy of Sciences (India)

We have developed a new method for measuring in-situ the growth of the nanometre-size silica particles which lead to the formation of sol-gel glasses. This technique is based on the decay of fluorescence polarisation anisotropy due to Brownian rotation of dye molecules bound to the particles. Results to date give near ...

Morphology and the isoelectric point of nanosized aqueous ceria sols

Energy Technology Data Exchange (ETDEWEB)

Gulicovski, Jelena J. [The Vinča Institute of Nuclear Sciences, University of Belgrade, POB 522, 11001 Belgrade (Serbia); Bračko, Ines [Advanced Materials Department, Jozef Stefan Institute, Ljubljana (Slovenia); Milonjić, Slobodan K., E-mail: smiloni@vinca.rs [The Vinča Institute of Nuclear Sciences, University of Belgrade, POB 522, 11001 Belgrade (Serbia)

2014-12-15

Ceria sols were synthesized by a forced hydrolysis method using cerium sulphate or cerium nitrate as precursors. High-resolution TEM was used to determine the microstructure and particle size of CeO{sub 2}. A polycrystalline structure of ceria sols with crystallite sizes of 4.4 and 8.6 nm was obtained. The particles had a well-defined polyhedral shape. Direct bandgaps for ceria nanoparticles were 2.80 and 3.31 eV, respectively. The isoelectric point, pH{sub iep}, of ceria sols in KNO{sub 3} solutions was investigated. The isoelectric point of ceria was found to be pH{sub iep} = 7.6 ± 0.2. The obtained results indicate that the isoelectric point in the presence of SO{sub 4}{sup 2−} ions shifts to lower pH value. The particle size of ceria increases with pH, reaching the maximum value at pH{sub iep} as the result of agglomeration{sub .} - Highlights: • Ceria sols with cubic phase nanoparticles have been successfully synthesized. • The isoelectric point of ceria oxide in KNO{sub 3} solutions was p{sub Hiep} = 7.6 ± 0.2. • The specific adsorption of SO{sub 4}{sup 2−} ions causes a shift in IEP to lower pH (pH{sub iep} = 6.7). • The correlation between IEP and the maximum diameter of particles was observed.

Synthesis of cadmium tungstate films via sol-gel processing

Energy Technology Data Exchange (ETDEWEB)

Lennstrom, Kirk; Limmer, Steven J.; Cao Guozhong

2003-06-23

Cadmium tungstate is a scintillator material with excellent intrinsic photoluminescent properties. It is highly resistant to gamma radiation, has an almost non-existent afterglow and is highly efficient. Cadmium tungstate is also non-hydroscopic, unlike the more prevalent thallium-doped alkali halide scintillators. In order to create thin films of cadmium tungstate with precise stoichiometric control, a sol-gel processing technique has been applied to produce this material for the first time. In addition to lower processing temperatures, sol-gel-derived cadmium tungstate is cheaper and easier than other technologies, particularly for thin films. Furthermore, it has the potential to produce nanostructured materials with good optical quality. X-Ray diffraction results of sol-gel-derived materials fired at various temperatures imply crystallization of cadmium tungstate without the intermediate formation of either tungsten oxide or cadmium oxide. Scanning electron microscopy analysis shows the formation of nano-sized particles prior to heat treatment, which form meso-sized particles after the heat treatment. Photoluminesce analysis indicates emission of derived films at 480 nm, which agrees with other published data. Finally, the efficiency of derived films was approximately 6%{+-}1.8%.

Questioning the observation of laser-assisted ionization in fast collisions of He(2 /sup 1,3/S) with He

International Nuclear Information System (INIS)

Gillen, K.T.

1989-01-01

In four recent papers Pradel et al. [Phys. Rev. Lett. 54, 2600 (1985); Phys. Rev. A 35, 1062 (1987)] and Monchicourt et al. [Phys. Rev. A 33, 3515 (1986); Chem. Phys. Lett. 152, 336 (1988)] give arguments claiming the observation of laser-assisted ionization of the short-lived collision complex formed during collisions of He/sup */(2 /sup 1,3/S) with He. However, estimates of the relative sizes of the assisted and unassisted ion signals observed make it very unlikely that laser-assisted ionization has been observed in those experiments. Collisional excitation to higher He/sup */ states, followed by (single-photon) ionization of the excited states, seems a more likely explanation at all energies considered

Opportunity's Surroundings on Sol 1798 (Stereo)

Science.gov (United States)

2009-01-01

[figure removed for brevity, see original site] Left-eye view of a color stereo pair for PIA11850 [figure removed for brevity, see original site] Right-eye view of a color stereo pair for PIA11850 NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this stereo 180-degree view of the rover's surroundings during the 1,798th Martian day, or sol, of Opportunity's surface mission (Feb. 13, 2009). North is on top. This view combines images from the left-eye and right-eye sides of the navigation camera. It appears three-dimensional when viewed through red-blue glasses with the red lens on the left. The rover had driven 111 meters (364 feet) southward on the preceding sol. Tracks from that drive recede northward in this view. For scale, the distance between the parallel wheel tracks is about 1 meter (about 40 inches). The terrain in this portion of Mars' Meridiani Planum region includes dark-toned sand ripples and lighter-toned bedrock. This view is presented as a cylindrical-perspective projection with geometric seam correction.

Opportunity's Surroundings on Sol 1818 (Stereo)

Science.gov (United States)

2009-01-01

[figure removed for brevity, see original site] Left-eye view of a color stereo pair for PIA11846 [figure removed for brevity, see original site] Right-eye view of a color stereo pair for PIA11846 NASA's Mars Exploration Rover Opportunity used its navigation camera to take the images combined into this full-circle view of the rover's surroundings during the 1,818th Martian day, or sol, of Opportunity's surface mission (March 5, 2009). South is at the center; north at both ends. This view combines images from the left-eye and right-eye sides of the navigation camera. It appears three-dimensional when viewed through red-blue glasses with the red lens on the left. The rover had driven 80.3 meters (263 feet) southward earlier on that sol. Tracks from the drive recede northward in this view. The terrain in this portion of Mars' Meridiani Planum region includes dark-toned sand ripples and lighter-toned bedrock. This view is presented as a cylindrical-perspective projection with geometric seam correction.

Nonlinear Corrections to Temperature in Computer Simulations of Complex Systems

Science.gov (United States)

2015-06-23

Diezemann, G.; Geil, B.; Heuer, A.; Hinze, G.; Kuebler, S.C.; Richert, R.; Schiener, B.; Sillescu, H.; Spiess , H.W.; Tracht, U.; Wilhelm, M., Nature of the...frequency wing of supercooled glycerol, J. Chem. Phys. 2002, 118, 1356-1363 33 Reinsberg, S.A.; Heuer, A.; Doliwa, B.; Zimmermann, H.; Spiess , H.W...Rohr, K.; Spiess , H.W., Nature of nonexponential loss of correlation above the glass transition investigated by multidimensional NMR, Phys. Rev. Lett

Thermophysical Properties of Matter - the TPRC Data Series. Volume 13. Thermal Expansion - Nonmetallic Solids

Science.gov (United States)

1977-01-01

topography of the state of knowledge on the thermal expansion of nonmetallic solids. We believe there is also much food for reflec- West Lafayette...34 Lithium Silicates ......... 713 209 Magnesium Metasilicate MgSiO. .. ......... 715 210 Magnesium Orthosilicate Mg2 SiO . . . . . . . . . . . . 718 211...Antiferromagnetism of Praseodymium," Phys. Rev. Letters, 12(20), 553-5, 1964. 66. Goode, J.M., "Phase Transition Temperature of Polonium ,"J. Chem. Phys., 26(5), 1269

Impediment to Spirit Drive on Sol 1806

Science.gov (United States)

2009-01-01

The hazard avoidance camera on the front of NASA's Mars Exploration Rover Spirit took this image after a drive by Spirit on the 1,806th Martian day, or sol, (January 31, 2009) of Spirit's mission on the surface of Mars. The wheel at the bottom right of the image is Spirit's right-front wheel. Because that wheel no longer turns, Spirit drives backwards dragging that wheel. The drive on Sol 1806 covered about 30 centimeters (1 foot). The rover team had planned a longer drive, but Spirit stopped short, apparently from the right front wheel encountering the partially buried rock visible next to that wheel. The hazard avoidance cameras on the front and back of the rover provide wide-angle views. The hill on the horizon in the right half of this image is Husband Hill. Spirit reached the summit of Husband Hill in 2005.

Phoenix Robotic Arm's Workspace After 90 Sols

Science.gov (United States)

2008-01-01

During the first 90 Martian days, or sols, after its May 25, 2008, landing on an arctic plain of Mars, NASA's Phoenix Mars Lander dug several trenches in the workspace reachable with the lander's robotic arm. The lander's Surface Stereo Imager camera recorded this view of the workspace on Sol 90, early afternoon local Mars time (overnight Aug. 25 to Aug. 26, 2008). The shadow of the the camera itself, atop its mast, is just left of the center of the image and roughly a third of a meter (one foot) wide. The workspace is on the north side of the lander. The trench just to the right of center is called 'Neverland.' The Phoenix Mission is led by the University of Arizona, Tucson, on behalf of NASA. Project management of the mission is by NASA's Jet Propulsion Laboratory, Pasadena, Calif. Spacecraft development is by Lockheed Martin Space Systems, Denver.

On the origin of spurious errors in many-body expansion for water ...

Indian Academy of Sciences (India)

SOUMEN SAHA

lized in various significant methodological approaches. However, since ..... CSIR, New Delhi is thanked for financial support in the form of GENESIS (BSC-121), a 12th five year Plan project. GNS .... II. accuracy considerations J. Chem. Phys.

Effect of concentrations of plasticizers on the sol-gel properties developed from alkoxides precursors