Prediction of Physicochemical Properties of Organic Molecules Using Semi-Empirical Methods

International Nuclear Information System (INIS)

Kim, Chan Kyung; Kim, Chang Kon; Kim, Miri; Lee, Hai Whang; Cho, Soo Gyeong

2013-01-01

Prediction of physicochemical properties of organic molecules is an important process in chemistry and chemical engineering. The MSEP approach developed in our lab calculates the molecular surface electrostatic potential (ESP) on van der Waals (vdW) surfaces of molecules. This approach includes geometry optimization and frequency calculation using hybrid density functional theory, B3LYP, at the 6-31G(d) basis set to find minima on the potential energy surface, and is known to give satisfactory QSPR results for various properties of organic molecules. However, this MSEP method is not applicable to screen large database because geometry optimization and frequency calculation require considerable computing time. To develop a fast but yet reliable approach, we have re-examined our previous work on organic molecules using two semi-empirical methods, AM1 and PM3. This new approach can be an efficient protocol in designing new molecules with improved properties

Inorganic-Organic Molecules and Solids with Nanometer-Sized Pores

Energy Technology Data Exchange (ETDEWEB)

Maverick, Andrew W

2011-12-17

We are constructing porous inorganic-organic hybrid molecules and solids, many of which contain coordinatively unsaturated metal centers. In this work, we use multifunctional ²-diketone ligands as building blocks to prepare extended-solid and molecular porous materials that are capable of reacting with a variety of guest molecules.

In Situ Detection of Organic Molecules on the Martian Surface With the Mars Organic Molecule Analyzer (MOMA) on Exomars 2018

Science.gov (United States)

Li, Xiang; Brinckerhoff, William B.; Pinnick, Veronica T; van Amerom, Friso H. W.; Danell, Ryan M.; Arevalo, Ricardo D., Jr.; Getty, Stephanie; Mahaffy, Paul R.

2015-01-01

The Mars Organic Molecule Analyzer (MOMA) investigation on the 2018 ExoMars rover will examine the chemical composition of samples acquired from depths of up to two meters below the martian surface, where organics may be protected from radiative and oxidative degradation. The MOMA instrument is centered around a miniaturized linear ion trap (LIT) that facilitates two modes of operation: i) pyrolysisgas chromatography mass spectrometry (pyrGC-MS); and, ii) laser desorptionionization mass spectrometry (LDI-MS) at ambient Mars pressures. The LIT also enables the structural characterization of complex molecules via complementary analytical capabilities, such as multi-frequency waveforms (i.e., SWIFT) and tandem mass spectrometry (MSMS). When combined with the complement of instruments in the rovers Pasteur Payload, MOMA has the potential to reveal the presence of a wide range of organics preserved in a variety of mineralogical environments, and to begin to understand the structural character and potential origin of those compounds.

Simultaneous atomization and ionization of large organic molecules using femtosecond laser ablation

International Nuclear Information System (INIS)

Kurata-Nishimura, Mizuki; Tokanai, Fuyuki; Matsuo, Yukari; Kobayashi, Tohru; Kawai, Jun; Kumagai, Hiroshi; Midorikawa, Katsumi; Tanihata, Isao; Hayashizaki, Yoshihide

2002-01-01

We have experimentally demonstrated femtosecond laser ablation for simultaneous atomization and ionization (fs-SAI) of organic molecules on solid substrates. We find most of the constituent atoms of organic molecules are atomized and ionized non-resonantly by femtosecond laser ablation. This observation is in contrast with that for the photoionization of cyclic aromatic hydrocarbons by femtosecond laser in the gas phase where little fragmentation has been observed. Crucial contribution of ablation plasma of solid sample to fs-SAI process is suggested. The ratio of natural abundance of stable isotopes contained in sample molecules is well reproduced, which confirms fs-SAI can be applied to the quantitative chemical analysis of isotope-labeled large organic molecules

Bifunctional Pt-Si Alloys for Small Organic Molecule Electro-oxidation

DEFF Research Database (Denmark)

Permyakova, Anastasia Aleksandrovna; Suntivich, Jin; Han, Binghong

Designing highly active catalysts for electro-oxidation of small organic molecules can help to reduce the anodic overpotential for more efficient utilization of hydrocarbon fuels. The challenge in developing more active electrocatalysts for electro-oxidation reactions is to satisfy the stringent...... adsorption site. We will discuss the enhanced activity of Pt-Si alloys for small organic molecule oxidation, which can be attributed to the improved CO electro-oxidation kinetics on Pt-Si....

Effect of molecular structure on fragmentation of isolated organic molecules in solid rare gas matrices

International Nuclear Information System (INIS)

Kobrazenko, A.V.; Sukhov, F.F.; Orlov, A.Yu.; Kovalev, G.V.; Baranova, I.A.; Feldman, V.I.

2011-01-01

Complete text of publication follows. Elucidation of high-energy reaction pathways in the condensed phase is an important issue for basic understanding of the radiation stability of complex organic molecules. As was shown previously, organic radical cations (RC) may undergo fragmentation or rearrangement in solid matrices due to excess energy. The probability of this process depends on both ionization potential (IP) of the molecule and molecular structure. In the present work we have studied the role of 'hot' ionic reaction channels for RC of some bifunctional compounds and alkynes. The effect of excess energy was simulated by matrix isolation method as described in detail earlier. The formation of fragmentation products was monitored by EPR and FTIR spectroscopy. In the present work it was shown that the RC of bifunctional compounds (CH 3 OCH 2 COCH 3 , CH 3 CO(CH 2 ) n COCH 3 , n 0/2) dissociated efficiently producing · CH 3 radicals upon irradiation in solid argon matrix at T ≤ 16 K. The probability of fragmentation decreases with decrease of excess energy by switching from Ar to Xe. It is worth noting that acetone RC does not show fragmentation under these conditions. Thus, bifunctional molecules were found to be less stable to 'hot' ionic fragmentation in low-temperature solids in comparison with simple prototype carbonyl compounds. In the case of alkynes of the R-C ≡ CH type, a noticeable yield of fragmentation products was observed when R = -C(CH 3 ) 3 , but it was negligible for R = -CH 3 . It means that the presence of triple bond stabilizes the molecular skeleton of linear alkynes toward 'hot' fragmentation, similarly as it was shown for alkenes. The mechanisms of 'hot' reactions and excess energy relaxation are discussed. This work was supported by the Russian Foundation for Basic Research (project 09-03-00848a).

Structure and Structure-activity Relationship of Functional Organic Molecules

Institute of Scientific and Technical Information of China (English)

2011-01-01

@@ Research theme The group is made up of junior scientists from the State Key Laboratory of Elemento-organic Chemistry, Nankai University.The scientists focus their studis on the structure and structure-activity relationship of functional organic molecules not only because it has been the basis of their research, but also because the functional study of organic compounds is now a major scientific issue for organic chemists around the world.

Desorption of large organic molecules induced by keV projectiles

International Nuclear Information System (INIS)

Delcorte, A.; Garrison, B.J.

2001-01-01

In order to understand the emission of organic molecules in sputtering, classical molecular dynamics (MD) is used to model the 5 keV Ar atom bombardment of polystyrene oligomers adsorbed on Ag{1 1 1}. The analysis of the results shows that a significant fraction of the trajectories generates high action events in the sample. These events are characterized by the simultaneous motion of several hundreds of substrate atoms and, oftentimes, by high emission yields of substrate atoms, clusters and polystyrene molecules. Collision trees representing the energetic part of the cascades confirm that high sputtering yields of molecules occur when a large portion of the primary particle energy is quickly dissipated in the upper layers of the silver substrate. This class of events where high action occurs in the surface region might explain the ejection of organic species with a mass of several kilodaltons such as biomolecules and synthetic polymers. In the simulation, these events are capable of desorbing polystyrene molecules of ∼2 kDa

Aperture Valve for the Mars Organic Molecule Analyzer (MOMA)

Science.gov (United States)

Hakun, Claef F.; Engler, Charles D.; Barber, Willie E.; Canham, John S.

2014-01-01

NASA's participation in the multi-nation ExoMars 2018 Rover mission includes a critical astrobiology Mass Spectrometer Instrument on the Rover called the Mars Organic Molecule Analyzer (MOMA). The Aperture Valve is a critical electromechanical valve used by the Mass Spectrometer to facilitate the transfer of ions from Martian soil to the Mass Spectrometer for analysis. The MOMA Aperture Valve development program will be discussed in terms of the Initial valve design and subsequent improvements that resulted from prototype testing. The Initial Aperture Valve concept seemed promising, based on calculations and perceived merits. However, performance results of this design were disappointing, due to delamination of TiN and DLC coatings applied to the Titanium base metals, causing debris from the coatings to seize the valve. While peer reviews and design trade studies are important forums to vet a concept design, results from testing should not be underestimated.Despite the lack of development progress to meet requirements, valuable information from weakness discovered in the Initial Valve design was used to develop a second, more robust Aperture valve. Based on a check-ball design, the ETU flight valve design resulted in significantly less surface area to create the seal. Moreover, PVD coatings were eliminated in favor of hardened, nonmagnetic corrosion resistant alloys. Test results were impressive, with the valve achieving five orders of magnitude better sealing leak rate over end of life requirements. Cycle life was equally impressive, achieving 280,000 cycles without failure.

Far-Infrared Spectroscopy of Weakly Bound Hydrated Cluster Molecules

DEFF Research Database (Denmark)

Andersen, Jonas

The thermodynamic properties of condensed phases, the functionality of many materials and the molecular organization in biological organisms are all governed by the classes of non-covalent interactions that occur already on the microscopic scale between pairs of molecules. A detailed investigation...... of the intermolecular interactions between prototypical molecular assemblies are valuable for accurate descriptions of larger supramolecular systems such as materials, gas hydrates and biological macromolecules. The aim of this PhD dissertation is to investigate intermolecular interactions fora series of medium...... vibrational bands of the cluster molecules in the challenging far-infrared and terahertz spectral regions.A key parameter in the validation of the performance of theoretical predictions for weak non-covalent intermolecular interactions is the dissociation energy D0 that depends heavily on the class of large...

EDUCATIONAL COMPUTER SIMULATION EXPERIMENT «REAL-TIME SINGLE-MOLECULE IMAGING OF QUANTUM INTERFERENCE»

Directory of Open Access Journals (Sweden)

Alexander V. Baranov

2015-01-01

Full Text Available Taking part in the organized project activities students of the technical University create virtual physics laboratories. The article gives an example of the student’s project-computer modeling and visualization one of the most wonderful manifestations of reality-quantum interference of particles. The real experiment with heavy organic fluorescent molecules is used as a prototype for this computer simulation. The student’s software product can be used in informational space of the system of open education.

Nonadiabatic dynamics of electron injection into organic molecules

International Nuclear Information System (INIS)

Zhu Li-Ping; Qiu Yu; Tong Guo-Ping

2012-01-01

We numerically investigate the injection process of electrons from metal electrodes to one-dimensional organic molecules by combining the extended Su—Schrieffer—Heeger (SSH) model with a nonadiabatic dynamics method. It is found that a match between the Fermi level of electrodes and the highest occupied molecular orbital (HOMO) or the lowest unoccupied molecular orbital (LUMO) of organic molecules can be greatly affected by the length of the organic chains, which has a great impact on electron injection. The correlation between oligomers and electrodes is found to open more efficient channels for electron injection as compared with that in polymer/electrode structures. For oligomer/electrode structures, we show that the Schottky barrier essentially does not affect the electron injection as the electrode work function is smaller than a critical value. This means that the Schottky barrier is pinned for a small work-function electrode. For polymer/electrode structures, we find that it is possible for the Fermi level of electrodes to be pinned to the polaronic level. The condition under which the Fermi level of electrodes exceeds the polaronic level of polymers is shown to not always lead to spontaneous electron transfer from electrodes to polymers. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Evidence of thermal transport anisotropy in stable glasses of vapor deposited organic molecules

Science.gov (United States)

Ràfols-Ribé, Joan; Dettori, Riccardo; Ferrando-Villalba, Pablo; Gonzalez-Silveira, Marta; Abad, Llibertat; Lopeandía, Aitor F.; Colombo, Luciano; Rodríguez-Viejo, Javier

2018-03-01

Vapor deposited organic glasses are currently in use in many optoelectronic devices. Their operation temperature is limited by the glass transition temperature of the organic layers and thermal management strategies become increasingly important to improve the lifetime of the device. Here we report the unusual finding that molecular orientation heavily influences heat flow propagation in glassy films of small molecule organic semiconductors. The thermal conductivity of vapor deposited thin-film semiconductor glasses is anisotropic and controlled by the deposition temperature. We compare our data with extensive molecular dynamics simulations to disentangle the role of density and molecular orientation on heat propagation. Simulations do support the view that thermal transport along the backbone of the organic molecule is strongly preferred with respect to the perpendicular direction. This is due to the anisotropy of the molecular interaction strength that limits the transport of atomic vibrations. This approach could be used in future developments to implement small molecule glassy films in thermoelectric or other organic electronic devices.

Study of the electronic properties of organic molecules within a metal-molecule-metal junction

International Nuclear Information System (INIS)

Lambert, Mathieu

2003-01-01

This ph-D thesis is about electronic transport through organic molecules inserted in a metal molecule-metal junction. We describe first a simple process to prepare sub-3 nm gaps by controllable breakage (under an electrical stress) of gold wires lithographed on a SiO 2 Si substrate at low temperature (4.2 K). We show that the involved mechanism is thermally assisted electromigration. We observe that current-voltage (I-V) characteristics of resulting electrodes are stable up to ∼5 V. which gives access to the well-known Fowler-Nordheim regime in the I-V, allowing an accurate characterisation of the gap size. The average gap is found lo be between 1.5 nm in width and 2.5 eV in height. Molecules and nanoparticles have then been inserted in the junction in the case of nanoparticles for example. The resulting IV clearly shows the suppression of electrical current at low bias known as Coulomb blockade. Characteristic of single-electron tunnelling through nanometer-sized structures, finally we fabricated a single-electron tunneling device based on Au nanoparticles connected to the electrodes via terthiophene (T3) molecule. We use the silicon substrate, separated from the planar structure by a silicon oxide of 200 nm, as an electrostatic gate and observed clear current modulation with possible signature of the transport properties of the terthiophene molecules. (author) [fr

On the origin of organic molecules in interstellar space and some of its consequences

International Nuclear Information System (INIS)

Johansson, K.L.V.

1981-01-01

The possible sources of complex organic molecules observed in the interstellar space are discussed. It is found that a leakage from lifebearing planets cannot possibly explain the observed amounts of complex organic molecules. They are probably formed in interstellar clouds, either free in space or on the surface of grains. This opens the possibility that planets (also the earth) moving through such clouds may have collected appreciable amounts of complex organic molecules. It would therefore be feasible to perform experiments like the Urey-Miller's, starting with a considerably more complex mixture than the traditional one. (Auth.)

Small organic molecule based flow battery

Science.gov (United States)

Huskinson, Brian; Marshak, Michael; Aziz, Michael J.; Gordon, Roy G.; Betley, Theodore A.; Aspuru-Guzik, Alan; Er, Suleyman; Suh, Changwon

2018-05-08

The invention provides an electrochemical cell based on a new chemistry for a flow battery for large scale, e.g., gridscale, electrical energy storage. Electrical energy is stored chemically at an electrochemical electrode by the protonation of small organic molecules called quinones to hydroquinones. The proton is provided by a complementary electrochemical reaction at the other electrode. These reactions are reversed to deliver electrical energy. A flow battery based on this concept can operate as a closed system. The flow battery architecture has scaling advantages over solid electrode batteries for large scale energy storage.

Stability of metal organic frameworks and interaction of small gas molecules in these materials

Science.gov (United States)

Tan, Kui

The work in this dissertation combines spectroscopy ( in-situ infrared absorption and Raman), powder X-ray diffraction and DFT calculations to study the stability of metal organic frameworks materials (MOFs) in the presence of water vapor and other corrosive gases (e.g., SO 2, NO2 NO), and the interaction and competitive co-adsorption of several gases within MOFs by considering two types of prototypical MOFs: 1) a MOF with saturated metal centers based on paddlewheel secondary building units: M(bdc)(ted)0.5 [M=Cu, Zn, Ni, Co, bdc = 1,4-benzenedicarboxylate, ted = triethylenediamine], and 2) a MOF with unsaturated metal centers: M2(dobdc) [M=Mg2+, Zn2+, Ni2+, Co2+ and dobdc = 2,5-dihydroxybenzenedicarboxylate]. We find that the stability of MOFs to water vapor critically depends on their structure and the specific metal cation in the building units. For M(bdc)(ted)0.5, the metal-bdc bond is the most vulnerable for Cu(bdc)(ted)0.5, while the metal-ted bond is first attacked for the Zn and Co analogs. In contrast, Ni(bdc)(ted)0.5 remains stable under the same conditions. For M2(dobdc), or MOF-74, the weak link is the dobdc-metal bond. The water molecule is dissociatively adsorbed at the metal-oxygen group with OH adsorption directly on the metal center and H adsorption on the bridging O of the phenolate group in the dobdc linker. Other technologically important molecules besides water, such as NO, NO2, SO2, tend to poison M2(dobdc) through dissociative or molecular adsorption onto the open metal sites. A high uptake SO2 capacity was measured in M(bdc)(ted)0.5, attributed to multipoint interactions between the guest SO2 molecule and the MOF host. In the case of competitive co-adsorption between CO2 and other small molecules, we find that binding energy alone is not a good indicator of molecular site occupation within the MOF (i.e., it cannot successfully predict and evaluate the displacement of CO2 by other molecules). Instead, we show that the kinetic barrier for the

Structural and electronic properties of single molecules and organic layers on surfaces

NARCIS (Netherlands)

Sotthewes, Kai

2016-01-01

Single molecules and organic layers on well-defined solid surfaces have attracted tremendous attention owing to their interesting physical and chemical properties. The ultimate utility of single molecules or self-assembled monolayers (SAMs) for potential applications is critically dependent on the

Surface functionalization of aluminosilicate nanotubes with organic molecules

Directory of Open Access Journals (Sweden)

Wei Ma

2012-02-01

Full Text Available The surface functionalization of inorganic nanostructures is an effective approach for enriching the potential applications of existing nanomaterials. Inorganic nanotubes attract great research interest due to their one-dimensional structure and reactive surfaces. In this review paper, recent developments in surface functionalization of an aluminosilicate nanotube, “imogolite”, are introduced. The functionalization processes are based on the robust affinity between phosphate groups of organic molecules and the aluminol (AlOH surface of imogolite nanotubes. An aqueous modification process employing a water soluble ammonium salt of alkyl phosphate led to chemisorption of molecules on imogolite at the nanotube level. Polymer-chain-grafted imogolite nanotubes were prepared through surface-initiated polymerization. In addition, the assembly of conjugated molecules, 2-(5’’-hexyl-2,2’:5’,2’’-terthiophen-5-ylethylphosphonic acid (HT3P and 2-(5’’-hexyl-2,2’:5’,2’’-terthiophen-5-ylethylphosphonic acid 1,1-dioxide (HT3OP, on the imogolite nanotube surface was achieved by introducing a phosphonic acid group to the corresponding molecules. The optical and photophysical properties of these conjugated-molecule-decorated imogolite nanotubes were characterized. Moreover, poly(3-hexylthiophene (P3HT chains were further hybridized with HT3P modified imogolite to form a nanofiber hybrid.

Interface properties of organic molecules on metal surfaces; Grenzflaecheneigenschaften organischer Molekuele auf Metalloberflaechen

Energy Technology Data Exchange (ETDEWEB)

Karacuban, Hatice

2010-01-28

In this work, the growth of the archetype molecules CuPc and PTCDA was investigated on Cu(111). PTCDA was also studied on NaCl/Cu(111). The main experiments were carried out with a scanning tunneling microscope. Structural analysis of CuPc on Cu (111) is only possible at low temperatures, since at room temperature the molecules exhibit a high surface mobility. For the investigation of these structures and especially to enable scanning tunneling spectroscopy, a low-temperature scanning tunneling microscope was developed. Using this home built STM the experiments could be carried out at about 10 K. After the adsorption of CuPc on Cu (111) a substrate-induced symmetry reduction of the molecules can be observed in scanning tunneling microscopy. When the occupied states of the molecules are imaged, a switching between two distinct levels is found. These modifications are determined by the adsorption geometry of the molecules. Based on high resolution STM data, an on-top adsorption geometry of the CuPc-molecules on Cu (111)-substrate can be deducted. At low temperatures, two new superstructures of PTCDA on Cu(111) are observed. The molecules within these superstructures are tilted with respect to the substrate. Intermolecular interactions may be the crucial factor for the realignment of the molecules. If PTCDA molecules are adsorbed on a NaCl/Cu (111) substrate, at room temperature, also two new superstructures on the copper substrate were found. They indicate the formation of a metall-organic-complex. On top of the NaCl layer the molecules exclusively grow at polar NaCl step edges. This is an indication for electrostatic interaction between the PTCDA molecules and the NaCl layer. When the molecule density is further increased, a Vollmer-Weber growth sets in. If both molecules PTCDA and CuPc are present on the sample at the same time, local spectroscopy provides information on the metal-organic interface in direct comparison. The STS-results of CuPc/PTCDA on Cu (111

Triton - Stratospheric molecules and organic sediments

Science.gov (United States)

Thompson, W. Reid; Singh, Sushil K.; Khare, B. N.; Sagan, Carl

1989-01-01

Continuous-flow plasma discharge techniques show production rates of hydrocarbons and nitriles in N2 + CH4 atmospheres appropriate to the stratosphere of Titan, and indicate that a simple eddy diffusion model together with the observed electron flux quantitatively matches the Voyager IRIS observations for all the hydrocarbons, except for the simplest ones. Charged particle chemistry is very important in Triton's stratosphere. In the more CH4-rich case of Titan, many hydrocarbons and nitriles are produced in high yield. If N2 is present, the CH4 fraction is low, but hydrocarbons and nitriles are produced in fair yield, abundances of HCN and C2H2 in Triton's stratosphere exceed 10 to the 19th molecules/sq cm per sec, and NCCN, C3H4, and other species are predicted to be present. These molecules may be detected by IRIS if the stratosphere is as warm as expected. Both organic haze and condensed gases will provide a substantial UV and visible opacity in Triton's atmosphere.

Effect of molecular structure on fragmentation of isolated organic molecules in solid rare gas matrices

International Nuclear Information System (INIS)

Kobzarenko, A.V.; Sukhov, F.F.; Orlov, A.Yu.; Kovalev, G.V.; Baranova, I.A.; Feldman, V.I.

2012-01-01

The effect of excess energy on the primary radical cations of bifunctional carbonyl compounds and aliphatic alkynes was simulated by matrix isolation method using rare gas matrices with various ionization potentials. The formation of fragmentation products was monitored by EPR and FTIR spectroscopy. It was shown that the radical cations of bifunctional compounds (CH 3 OCH 2 COCH 3 and CH 3 COCOCH 3 ) dissociated effectively yielding · CH 3 radicals upon irradiation in solid argon matrix at T≤16 K. In addition to isolated methyl radicals, the radical pairs consisting of two methyl radicals separated by two CO molecules were detected in the case of diacetyl. The probability of fragmentation decreases with the decreasing excess energy by switching from Ar to Xe. In general, bifunctional molecules were found to be less stable to “hot” ionic fragmentation in low-temperature solids in comparison with simple prototype compounds. In the case of alkynes of the R--C≡CH type, a noticeable yield of fragmentation products was observed when R=–C(CH 3 ) 3 , but it was negligible for R=–CH 3 . The mechanisms of “hot” reactions and excess energy relaxation are discussed. - Highlights: ► Radiolysis of bifunctional organic compounds and alkynes. ► Dependence of “hot” fragmentation probability from molecular structure. ► Ions of bifunctional compounds are less stable than those of monofunctional ones. ► Alkynes are rather stable to “hot” fragmentation.

Remarkable Enhancement of the Hole Mobility in Several Organic Small-Molecules, Polymers, and Small-Molecule:Polymer Blend Transistors by Simple Admixing of the Lewis Acid p-Dopant B(C6F5)3

KAUST Repository

Panidi, Julianna; Paterson, Alexandra F.; Khim, Dongyoon; Fei, Zhuping; Han, Yang; Tsetseris, Leonidas; Vourlias, George; Patsalas, Panos A.; Heeney, Martin; Anthopoulos, Thomas D.

2017-01-01

Improving the charge carrier mobility of solution-processable organic semiconductors is critical for the development of advanced organic thin-film transistors and their application in the emerging sector of printed electronics. Here, a simple method is reported for enhancing the hole mobility in a wide range of organic semiconductors, including small-molecules, polymers, and small-molecule:polymer blends, with the latter systems exhibiting the highest mobility. The method is simple and relies on admixing of the molecular Lewis acid B(C6F5)(3) in the semiconductor formulation prior to solution deposition. Two prototypical semiconductors where B(C6F5)(3) is shown to have a remarkable impact are the blends of 2,8-difluoro-5,11-bis(triethylsilylethynyl)anthradithiophene:poly(triarylamine) (diF-TESADT:PTAA) and 2,7-dioctyl[1]-benzothieno[3,2-b][1]benzothiophene:poly(indacenodithiophene-co-benzothiadiazole) (C8-BTBT:C16-IDTBT), for which hole mobilities of 8 and 11 cm(2) V-1 s(-1), respectively, are obtained. Doping of the 6,13-bis(triisopropylsilylethynyl)pentacene:PTAA blend with B(C6F5)(3) is also shown to increase the maximum hole mobility to 3.7 cm(2) V-1 s(-1). Analysis of the single and multicomponent materials reveals that B(C6F5)(3) plays a dual role, first acting as an efficient p-dopant, and secondly as a microstructure modifier. Semiconductors that undergo simultaneous p-doping and dopant-induced long-range crystallization are found to consistently outperform transistors based on the pristine materials. Our work underscores Lewis acid doping as a generic strategy towards high performance printed organic microelectronics.

Remarkable Enhancement of the Hole Mobility in Several Organic Small-Molecules, Polymers, and Small-Molecule:Polymer Blend Transistors by Simple Admixing of the Lewis Acid p-Dopant B(C6F5)3.

Science.gov (United States)

Panidi, Julianna; Paterson, Alexandra F; Khim, Dongyoon; Fei, Zhuping; Han, Yang; Tsetseris, Leonidas; Vourlias, George; Patsalas, Panos A; Heeney, Martin; Anthopoulos, Thomas D

2018-01-01

Improving the charge carrier mobility of solution-processable organic semiconductors is critical for the development of advanced organic thin-film transistors and their application in the emerging sector of printed electronics. Here, a simple method is reported for enhancing the hole mobility in a wide range of organic semiconductors, including small-molecules, polymers, and small-molecule:polymer blends, with the latter systems exhibiting the highest mobility. The method is simple and relies on admixing of the molecular Lewis acid B(C 6 F 5 ) 3 in the semiconductor formulation prior to solution deposition. Two prototypical semiconductors where B(C 6 F 5 ) 3 is shown to have a remarkable impact are the blends of 2,8-difluoro-5,11-bis(triethylsilylethynyl)anthradithiophene:poly(triarylamine) (diF-TESADT:PTAA) and 2,7-dioctyl[1]-benzothieno[3,2-b][1]benzothiophene:poly(indacenodithiophene-co-benzothiadiazole) (C8-BTBT:C16-IDTBT), for which hole mobilities of 8 and 11 cm 2 V -1 s -1 , respectively, are obtained. Doping of the 6,13-bis(triisopropylsilylethynyl)pentacene:PTAA blend with B(C 6 F 5 ) 3 is also shown to increase the maximum hole mobility to 3.7 cm 2 V -1 s -1 . Analysis of the single and multicomponent materials reveals that B(C 6 F 5 ) 3 plays a dual role, first acting as an efficient p-dopant, and secondly as a microstructure modifier. Semiconductors that undergo simultaneous p-doping and dopant-induced long-range crystallization are found to consistently outperform transistors based on the pristine materials. Our work underscores Lewis acid doping as a generic strategy towards high performance printed organic microelectronics.

Remarkable Enhancement of the Hole Mobility in Several Organic Small-Molecules, Polymers, and Small-Molecule:Polymer Blend Transistors by Simple Admixing of the Lewis Acid p-Dopant B(C6F5)3

KAUST Repository

Panidi, Julianna

2017-10-05

Improving the charge carrier mobility of solution-processable organic semiconductors is critical for the development of advanced organic thin-film transistors and their application in the emerging sector of printed electronics. Here, a simple method is reported for enhancing the hole mobility in a wide range of organic semiconductors, including small-molecules, polymers, and small-molecule:polymer blends, with the latter systems exhibiting the highest mobility. The method is simple and relies on admixing of the molecular Lewis acid B(C6F5)(3) in the semiconductor formulation prior to solution deposition. Two prototypical semiconductors where B(C6F5)(3) is shown to have a remarkable impact are the blends of 2,8-difluoro-5,11-bis(triethylsilylethynyl)anthradithiophene:poly(triarylamine) (diF-TESADT:PTAA) and 2,7-dioctyl[1]-benzothieno[3,2-b][1]benzothiophene:poly(indacenodithiophene-co-benzothiadiazole) (C8-BTBT:C16-IDTBT), for which hole mobilities of 8 and 11 cm(2) V-1 s(-1), respectively, are obtained. Doping of the 6,13-bis(triisopropylsilylethynyl)pentacene:PTAA blend with B(C6F5)(3) is also shown to increase the maximum hole mobility to 3.7 cm(2) V-1 s(-1). Analysis of the single and multicomponent materials reveals that B(C6F5)(3) plays a dual role, first acting as an efficient p-dopant, and secondly as a microstructure modifier. Semiconductors that undergo simultaneous p-doping and dopant-induced long-range crystallization are found to consistently outperform transistors based on the pristine materials. Our work underscores Lewis acid doping as a generic strategy towards high performance printed organic microelectronics.

Quantum interference experiments with complex organic molecules

International Nuclear Information System (INIS)

Eibenberger, S. I.

2015-01-01

Matter-wave interference with complex particles is a thriving field in experimental quantum physics. The quest for testing the quantum superposition principle with highly complex molecules has motivated the development of the Kapitza-Dirac-Talbot-Lau interferometer (KDTLI). This interferometer has enabled quantum interference with large organic molecules in an unprecedented mass regime. In this doctoral thesis I describe quantum superposition experiments which we were able to successfully realize with molecules of masses beyond 10 000 amu and consisting of more than 800 atoms. The typical de Broglie wavelengths of all particles in this thesis are in the order of 0.3-5 pm. This is significantly smaller than any molecular extension (nanometers) or the delocalization length in our interferometer (hundreds of nanometers). Many vibrational and rotational states are populated since the molecules are thermally highly excited (300-1000 K). And yet, high-contrast quantum interference patterns could be observed. The visibility and position of these matter-wave interference patterns is highly sensitive to external perturbations. This sensitivity has opened the path to extensive studies of the influence of internal molecular properties on the coherence of their associated matter waves. In addition, it enables a new approach to quantum-assisted metrology. Quantum interference imprints a high-contrast nano-structured density pattern onto the molecular beam which allows us to resolve tiny shifts and dephasing of the molecular beam. I describe how KDTL interferometry can be used to investigate a number of different molecular properties. We have studied vibrationally-induced conformational changes of floppy molecules and permanent electric dipole moments using matter-wave deflectometry in an external electric field. We have developed a new method for optical absorption spectroscopy which uses the recoil of the molecules upon absorption of individual photons. This allows us to

Characterization of Interstellar Organic Molecules

International Nuclear Information System (INIS)

Gencaga, Deniz; Knuth, Kevin H.; Carbon, Duane F.

2008-01-01

Understanding the origins of life has been one of the greatest dreams throughout history. It is now known that star-forming regions contain complex organic molecules, known as Polycyclic Aromatic Hydrocarbons (PAHs), each of which has particular infrared spectral characteristics. By understanding which PAH species are found in specific star-forming regions, we can better understand the biochemistry that takes place in interstellar clouds. Identifying and classifying PAHs is not an easy task: we can only observe a single superposition of PAH spectra at any given astrophysical site, with the PAH species perhaps numbering in the hundreds or even thousands. This is a challenging source separation problem since we have only one observation composed of numerous mixed sources. However, it is made easier with the help of a library of hundreds of PAH spectra. In order to separate PAH molecules from their mixture, we need to identify the specific species and their unique concentrations that would provide the given mixture. We develop a Bayesian approach for this problem where sources are separated from their mixture by Metropolis Hastings algorithm. Separated PAH concentrations are provided with their error bars, illustrating the uncertainties involved in the estimation process. The approach is demonstrated on synthetic spectral mixtures using spectral resolutions from the Infrared Space Observatory (ISO). Performance of the method is tested for different noise levels.

Adsorption of organic molecules may explain growth of newly nucleated clusters and new particle formation

Science.gov (United States)

Wang, Jian; Wexler, Anthony S.

2013-05-01

New particle formation consists of formation of thermodynamically stable clusters from trace gas molecules (homogeneous nucleation) followed by growth of these clusters to a detectable size. Because of the large coagulation rate of clusters smaller than 3 nm with the preexisting aerosol population, for new particle formation to take place, these clusters need to grow sufficiently fast to escape removal by coagulation. Previous studies have indicated that condensation of low-volatility organic vapor may play an important role in the initial growth of the clusters. However, due to the relatively high vapor pressure and partial molar volume of even highly oxidized organic compounds, the strong Kelvin effect may prevent typical ambient organics from condensing on these small clusters. Earlier studies did not consider that adsorption of organic molecules on the cluster surface, due to the intermolecular forces between the organic molecule and cluster, may occur and substantially alter the growth process under sub-saturated conditions. Using the Brunauer-Emmett-Teller (BET) isotherm, we show that the adsorption of organic molecules onto the surface of clusters may significantly reduce the saturation ratio required for condensation of organics to occur, and therefore may provide a physico-chemical explanation for the enhanced initial growth by condensation of organics despite the strong Kelvin effect.

Effects of Perchlorate on Organic Molecules under Simulated Mars Conditions

Science.gov (United States)

Carrier, B. L.; Kounaves, S. P.

2014-12-01

Perchlorate (ClO4-) was discovered in the northern polar region of Mars by the Mars Phoenix Lander in 2008 and has also been recently detected by the Curiosity Rover in Gale Crater [1,2]. Perchlorate has also been shown to be formed under current Mars conditions via the oxidation of mineral chlorides, further supporting the theory that perchlorate is present globally on Mars [3]. The discovery of perchlorate on Mars has raised important questions about the effects of perchlorate on the survival and detection of organic molecules. Although it has been shown that pyrolysis in the presence of perchlorate results in the alteration or destruction of organic molecules [4], few studies have been conducted on the potential effects of perchlorate on organic molecules under martian surface conditions. Although perchlorate is typically inert under Mars-typical temperatures [5], perchlorate does absorb high energy UV radiation, and has been shown to decompose to form reactive oxychlorine species such as chlorite (ClO2-) when exposed to martian conditions including UV or ionizing radiation [6,7]. Here we investigate the effects of perchlorate on the organic molecules tryptophan, benzoic acid and mellitic acid in order to determine how perchlorate may alter these compounds under Mars conditions. Experiments are performed in a Mars Simulation Chamber (MSC) capable of reproducing the temperature, pressure, atmospheric composition and UV flux found on Mars. Soil simulants are prepared consisting of SiO2 and each organic, as well as varying concentrations of perchlorate salts, and exposed in the MSC. Subsequent to exposure in the MSC samples are leached and the leachate analyzed by HPLC and LC-MS to determine the degree of degradation of the original organic and the identity of any potential decomposition products formed by oxidation or chlorination. References: [1] Kounaves et al., J. Geophys. Res. Planets, Vol. 115, p. E00E10, 2010 [2] Glavin et al., J. Geophys. Res. Planets, Vol

Stability of organic molecules against shocks in the young Solar nebula

NARCIS (Netherlands)

Kamp, Inga; Milosavljevic, Milica; Stempels, E

2009-01-01

One of the fundamental astrobiology questions is how life has formed in our Solar System. In this context the formation and stability of abiotic organic molecules such as CH(4), formic acid and amino acids, is important for understanding how organic material has formed and survived shocks and

A Self-Perpetuating Catalyst for the Production of Complex Organic Molecules in Protostellar Nebulae

Science.gov (United States)

Nuth, Joseph A.; Johnson, N. M.

2010-01-01

The formation of abundant carbonaceous material in meteorites is a long standing problem and an important factor in the debate on the potential for the origin of life in other stellar systems. Many mechanisms may contribute to the total organic content in protostellar nebulae, ranging from organics formed via ion-molecule and atom-molecule reactions in the cold dark clouds from which such nebulae collapse, to similar ion-molecule and atom-molecule reactions in the dark regions of the nebula far from the proto star, to gas phase reactions in sub-nebulae around growing giant planets and in the nebulae themselves. The Fischer-Tropsch-type (FTT) catalytic reduction of CO by hydrogen was once the preferred model for production of organic materials in the primitive solar nebula. The Haber-Bosch catalytic reduction of N2 by hydrogen was thought to produce the reduced nitrogen found in meteorites. However, the clean iron metal surfaces that catalyze these reactions are easily poisoned via reaction with any number of molecules, including the very same complex organics that they produce and both reactions work more efficiently in the hot regions of the nebula. We have demonstrated that many grain surfaces can catalyze both FTT and HB-type reactions, including amorphous iron and magnesium silicates, pure silica smokes as well as several minerals. Although none work as well as pure iron grains, and all produce a wide range of organic products rather than just pure methane, these materials are not truly catalysts.

Organization of central synapses by adhesion molecules.

Science.gov (United States)

Tallafuss, Alexandra; Constable, John R L; Washbourne, Philip

2010-07-01

Synapses are the primary means for transmitting information from one neuron to the next. They are formed during the development of the nervous system, and the formation of appropriate synapses is crucial for the establishment of neuronal circuits that underlie behavior and cognition. Understanding how synapses form and are maintained will allow us to address developmental disorders such as autism, mental retardation and possibly also psychological disorders. A number of biochemical and proteomic studies have revealed a diverse and vast assortment of molecules that are present at the synapse. It is now important to untangle this large array of proteins and determine how it assembles into a functioning unit. Here we focus on recent reports describing how synaptic cell adhesion molecules interact with and organize the presynaptic and postsynaptic specializations of both excitatory and inhibitory central synapses. © The Authors (2010). Journal Compilation © Federation of European Neuroscience Societies and Blackwell Publishing Ltd.

UP-scaling of inverted small molecule based organic solar cells

DEFF Research Database (Denmark)

Patil, Bhushan Ramesh; Madsen, Morten

Organic solar cells (OSC), in spite of being a promising technology, still face challenges regarding large-scale fabrication. Although efficiencies of up to 12 % has been reached for small molecule OSC, their performance, both in terms of device efficiency and stability, is significantly reduced...... during up-scaling processes. The work presented here is focused on an approach towards up-scaling of small molecule based OSC with inverted device configuration. Bilayer OSC from Tetraphenyldibenzoperiflanthene (DBP) and Fullerenes (C70), as electron donor and acceptor respectively, with cell area...

Organic molecules based on dithienyl-2,1,3-benzothiadiazole as new donor materials for solution-processed organic photovoltaic cells

Energy Technology Data Exchange (ETDEWEB)

Wu, Zhonglian; Fan, Benhu; Ouyang, Jianyong [Department of Materials Science and Engineering, National University of Singapore, Singapore 117574 (Singapore); Xue, Feng [Department of Chemistry, National University of Singapore, Singapore 117573 (Singapore); Adachi, Chihaya [Center for Future Chemistry, Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan)

2010-12-15

Polymers based on dithienyl-2,1,3-benzothiadiazole (TBT) have received strong attention as the donor materials of polymer photovoltaic cells (PVs), since they can have a low band gap. But soluble small organic molecules based on TBT have been rarely studied. This paper reports the synthesis of two small organic molecules based on TBT and their application as the donor materials of solution-processed bulk heterojunction organic photovoltaic cells (OPVs). These compounds were soluble in common organic solvents, such as chloroform, chlorobenzene and tetrahydrofuran. They have band gaps comparable to poly(3-hexylthiophene) (P3HT) and lower HOMO and LUMO (HOMO: highest occupied molecular orbital, LUMO: lowest unoccupied molecular orbital) levels than P3HT. These molecules and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) were used as the donors and acceptor to fabricate bulk heterojunction OPVs through solution processing. After optimization of the experimental conditions, power conversion efficiency (PCE) of 0.66% was achieved on the solution-processed OPVs under AM 1.5G, 100 mW cm{sup -2} illumination. (author)

Adsorption of polar organic molecules on sediments: Case-study on Callovian-Oxfordian claystone.

Science.gov (United States)

Rasamimanana, S; Lefèvre, G; Dagnelie, R V H

2017-08-01

The release and transport of anthropogenic organic matter through the geosphere is often an environmental criterion of safety. Sedimentary rocks are widely studied in this context as geological barriers for waste management. It is the case of Callovian-Oxfordian claystone (COx), for which several studies report adsorption of anthropogenic organic molecules. In this study, we evaluated and reviewed adsorption data of polar organic molecules on COx claystone. Experiments were performed on raw claystone, decarbonated and clay fractions. Adsorption isotherms were measured with adsorbates of various polarities: adipate, benzoate, ortho-phthalate, succinate, gluconate, oxalate, EDTA, citrate. A significant adsorption was observed for multidentate polycarboxylic acids as evidenced with phthalate, succinate, oxalate, gluconate, EDTA and citrate (R d  = 1.53, 3.52, 8.4, 8.8, 12.4, 54.7 L kg -1 respectively). Multiple linear regression were performed as a statistical analysis to determine the predictors from these adsorption data. A linear correlation between adsorption data (R d ) and dipole moment (μ) of adsorbates was evidenced (R 2  = 0.91). Molecules with a high dipole moment, μ(D) > 2.5, displayed a significant adsorption, R d ≫1 L kg -1 . A qualitative correlation can be easily estimated using the water/octanol partition coefficient, P ow , of adsorbates (R 2  = 0.77). In this case, two opposite trends were distinguished for polar and apolar molecules. The use of organic carbon content in sediments is relevant for predicting adsorption of apolar compounds, log (P ow )>+1. The oxides/clays contents may be relevant regarding polar molecules, log ( apparent P ow )<-1. The proposed scheme offers a general methodology for investigation of geo-barriers towards heterogeneous organic plumes. Copyright © 2017 Elsevier Ltd. All rights reserved.

Structural Design Principle of Small-Molecule Organic Semiconductors for Metal-Free, Visible-Light-Promoted Photocatalysis.

Science.gov (United States)

Wang, Lei; Huang, Wei; Li, Run; Gehrig, Dominik; Blom, Paul W M; Landfester, Katharina; Zhang, Kai A I

2016-08-08

Herein, we report on the structural design principle of small-molecule organic semiconductors as metal-free, pure organic and visible light-active photocatalysts. Two series of electron-donor and acceptor-type organic semiconductor molecules were synthesized to meet crucial requirements, such as 1) absorption range in the visible region, 2) sufficient photoredox potential, and 3) long lifetime of photogenerated excitons. The photocatalytic activity was demonstrated in the intermolecular C-H functionalization of electron-rich heteroaromates with malonate derivatives. A mechanistic study of the light-induced electron transport between the organic photocatalyst, substrate, and the sacrificial agent are described. With their tunable absorption range and defined energy-band structure, the small-molecule organic semiconductors could offer a new class of metal-free and visible light-active photocatalysts for chemical reactions. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Anchoring of organic molecules to a metal surface: HtBDC on Cu(110)

DEFF Research Database (Denmark)

Schunack, M.; Petersen, L.; Kuhnle, A.

2001-01-01

The interaction of largish molecules with metal surfaces has been studied by combining the imaging and manipulation capabilities of the scanning tunneling microscope (STM). At the atomic scale, the STM results directly reveal that the adsorption of a largish organic molecule can induce...

Organic Materials in the Undergraduate Laboratory: Microscale Synthesis and Investigation of a Donor-Acceptor Molecule

Science.gov (United States)

Pappenfus, Ted M.; Schliep, Karl B.; Dissanayake, Anudaththa; Ludden, Trevor; Nieto-Ortega, Belen; Lopez Navarrete, Juan T.; Ruiz Delgado, M. Carmen; Casado, Juan

2012-01-01

A series of experiments for undergraduate courses (e.g., organic, physical) have been developed in the area of small molecule organic materials. These experiments focus on understanding the electronic and redox properties of a donor-acceptor molecule that is prepared in a convenient one-step microscale reaction. The resulting intensely colored…

Remarkable Enhancement of the Hole Mobility in Several Organic Small‐Molecules, Polymers, and Small‐Molecule:Polymer Blend Transistors by Simple Admixing of the Lewis Acid p‐Dopant B(C6F5)3

Science.gov (United States)

Panidi, Julianna; Paterson, Alexandra F.; Khim, Dongyoon; Fei, Zhuping; Han, Yang; Tsetseris, Leonidas; Vourlias, George; Patsalas, Panos A.; Heeney, Martin

2017-01-01

Abstract Improving the charge carrier mobility of solution‐processable organic semiconductors is critical for the development of advanced organic thin‐film transistors and their application in the emerging sector of printed electronics. Here, a simple method is reported for enhancing the hole mobility in a wide range of organic semiconductors, including small‐molecules, polymers, and small‐molecule:polymer blends, with the latter systems exhibiting the highest mobility. The method is simple and relies on admixing of the molecular Lewis acid B(C6F5)3 in the semiconductor formulation prior to solution deposition. Two prototypical semiconductors where B(C6F5)3 is shown to have a remarkable impact are the blends of 2,8‐difluoro‐5,11‐bis(triethylsilylethynyl)anthradithiophene:poly(triarylamine) (diF‐TESADT:PTAA) and 2,7‐dioctyl[1]‐benzothieno[3,2‐b][1]benzothiophene:poly(indacenodithiophene‐co‐benzothiadiazole) (C8‐BTBT:C16‐IDTBT), for which hole mobilities of 8 and 11 cm2 V−1 s−1, respectively, are obtained. Doping of the 6,13‐bis(triisopropylsilylethynyl)pentacene:PTAA blend with B(C6F5)3 is also shown to increase the maximum hole mobility to 3.7 cm2 V−1 s−1. Analysis of the single and multicomponent materials reveals that B(C6F5)3 plays a dual role, first acting as an efficient p‐dopant, and secondly as a microstructure modifier. Semiconductors that undergo simultaneous p‐doping and dopant‐induced long‐range crystallization are found to consistently outperform transistors based on the pristine materials. Our work underscores Lewis acid doping as a generic strategy towards high performance printed organic microelectronics. PMID:29375962

In-situ Evaluation of Soil Organic Molecules: Functional Group Chemistry Aggregate Structures, Metal and Surface Complexation Using Soft X-Ray

International Nuclear Information System (INIS)

Myneni, Satish C.

2008-01-01

Organic molecules are common in all Earth surface environments, and their composition and chemistry play an important role in a variety of biogeochemical reactions, such as mineral weathering, nutrient cycling and the solubility and transport of contaminants. However, most of what we know about the chemistry of these molecules comes from spectroscopy and microscopy studies of organic molecules extracted from different natural systems using either inorganic or organic solvents. Although all these methods gave us clues about the composition of these molecules, their composition and structure change with the extraction and the type of ex-situ analysis, their true behavior is less well understood. The goal of this project is to develop synchrotron instrumentation for studying natural organics, and to apply these recently developed synchrotron X-ray spectroscopy and microscopy techniques for understanding the: (1) functional group composition of naturally occurring organic molecules; (2) macromolecular structures of organic molecules; and (3) the nature of interactions of organic molecules with mineral surfaces in different environmental conditions.

Nanocoating of titanium implant surfaces with organic molecules. Polysaccharides including glycosaminoglycans

DEFF Research Database (Denmark)

Gurzawska, Katarzyna Aleksandra; Svava, Rikke; Jørgensen, Niklas Rye

2012-01-01

Long-term stability of titanium implants are dependent on a variety of factors. Nanocoating with organic molecules is one of the method used to improve osseointegration. Nanoscale modification of titanium implants affects surface properties, such as hydrophilicity, biochemical bonding capacity...... and roughness. This influences cell behaviour on the surface such as adhesion, proliferation and differentiation of cells as well as the mineralization of the extracellular matrix at the implant surfaces. The aim of the present systematic review was to describe organic molecules used for surface nanocoating...... nanocoatings. The included in vivo studies, showed improvement of bone interface reactions measured as increased Bone-to-Implant Contact length and Bone Mineral Density adjacent to the polysaccharide coated surfaces. Based on existing literature, surface modification with polysaccharide and glycosaminoglycans...

Biradical and triradical organic magnetic molecules as spin filters and rectifiers

International Nuclear Information System (INIS)

Zhu, L.; Yao, K.L.; Liu, Z.L.

2012-01-01

Graphical abstract: (a) Negative differential resistance (NDR) characteristic and antiparallel spin-current (ASC) rectification; (b) spin-current (SC) rectification and charge-current (CC) rectification properties Display Omitted Highlights: ► Organic magnetic molecules at gold electrodes as spin/charge rectifier. ► Spin diode/rectification stems from length and asymmetry of molecular framework. ► Negative differential resistance, spin-filtering and switching evidenced. - Abstract: We have theoretically investigated the spin-polarized transport properties of molecular junctions consisting of biradical and triradical organic magnetic molecules sandwiched between two symmetric gold electrodes, respectively. It shows that these junctions function as a spin rectifier or a combination of spin and charge rectifiers with high spin rectification ratios exceeding 100, wherein the spin diode/rectification effect stems from the conjugated length and asymmetry of the molecular framework, which is the pre-requisite for electronic asymmetry of the adsorbed species. The negative differential resistance, spin-filtering and switching properties are also unveiled. In particular, it is revealed that the strong couplings between the electrodes and molecules are responsible for the negative differential resistance.

Self-organized lattice of ordered quantum dot molecules

International Nuclear Information System (INIS)

Lippen, T. von; Noetzel, R.; Hamhuis, G.J.; Wolter, J.H.

2004-01-01

Ordered groups of InAs quantum dots (QDs), lateral QD molecules, are created by self-organized anisotropic strain engineering of a (In,Ga)As/GaAs superlattice (SL) template on GaAs (311)B in molecular-beam epitaxy. During stacking, the SL template self-organizes into a two-dimensionally ordered strain modulated network on a mesoscopic length scale. InAs QDs preferentially grow on top of the nodes of the network due to local strain recognition. The QDs form a lattice of separated groups of closely spaced ordered QDs whose number can be controlled by the GaAs separation layer thickness on top of the SL template. The QD groups exhibit excellent optical properties up to room temperature

Organic Iodine Adsorption by AgZ under Prototypical Vessel Off-Gas Conditions

International Nuclear Information System (INIS)

Bruffey, Stephanie H.; Jubin, Robert Thomas; Jordan, J. A.

2016-01-01

U.S. regulations will require the removal of 129 I from the off-gas streams of any used nuclear fuel (UNF) reprocessing plant prior to discharge of the off-gas to the environment. Multiple off-gas streams within a UNF reprocessing plant combine prior to release, and each of these streams contains some amount of iodine. For an aqueous UNF reprocessing plant, these streams include the dissolver off-gas, the cell off-gas, the vessel off-gas (VOG), the waste off-gas and the shear off-gas. To achieve regulatory compliance, treatment of multiple off-gas streams within the plant must be performed. Preliminary studies have been completed on the adsorption of I 2 onto silver mordenite (AgZ) from prototypical VOG streams. The study reported that AgZ did adsorb I 2 from a prototypical VOG stream, but process upsets resulted in an uneven feed stream concentration. The experiments described in this document both improve the characterization of I 2 adsorption by AgZ from dilute gas streams and further extend it to include characterization of the adsorption of organic iodides (in the form of CH 3 I) onto AgZ under prototypical VOG conditions. The design of this extended duration testing was such that information about the rate of adsorption, the penetration of the iodine species, and the effect of sorbent aging on iodine removal in VOG conditions could be inferred.

Organic Iodine Adsorption by AgZ under Prototypical Vessel Off-Gas Conditions

Energy Technology Data Exchange (ETDEWEB)

Bruffey, Stephanie H. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Jubin, Robert Thomas [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Jordan, J. A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2016-09-30

U.S. regulations will require the removal of ¹²⁹I from the off-gas streams of any used nuclear fuel (UNF) reprocessing plant prior to discharge of the off-gas to the environment. Multiple off-gas streams within a UNF reprocessing plant combine prior to release, and each of these streams contains some amount of iodine. For an aqueous UNF reprocessing plant, these streams include the dissolver off-gas, the cell off-gas, the vessel off-gas (VOG), the waste off-gas and the shear off-gas. To achieve regulatory compliance, treatment of multiple off-gas streams within the plant must be performed. Preliminary studies have been completed on the adsorption of I₂ onto silver mordenite (AgZ) from prototypical VOG streams. The study reported that AgZ did adsorb I₂ from a prototypical VOG stream, but process upsets resulted in an uneven feed stream concentration. The experiments described in this document both improve the characterization of I₂ adsorption by AgZ from dilute gas streams and further extend it to include characterization of the adsorption of organic iodides (in the form of CH₃I) onto AgZ under prototypical VOG conditions. The design of this extended duration testing was such that information about the rate of adsorption, the penetration of the iodine species, and the effect of sorbent aging on iodine removal in VOG conditions could be inferred.

Organic Semiconductor-Containing Supramolecules: Effect of Small Molecule Crystallization and Molecular Packing

KAUST Repository

Rancatore, Benjamin J.

2016-01-21

© 2016 American Chemical Society. Small molecules (SMs) with unique optical or electronic properties provide an opportunity to incorporate functionality into block copolymer (BCP)-based supramolecules. However, the assembly of supramolecules based on these highly crystalline molecules differs from their less crystalline counterparts. Here, two families of organic semiconductor SMs are investigated, where the composition of the crystalline core, the location (side- vs end-functionalization) of the alkyl solubilizing groups, and the constitution (branched vs linear) of the alkyl groups are varied. With these SMs, we present a systematic study of how the phase behavior of the SMs affects the overall assembly of these organic semiconductor-based supramolecules. The incorporation of SMs has a large effect on the interfacial curvature, the supramolecular periodicity, and the overall supramolecular morphology. The crystal packing of the SM within the supramolecule does not necessarily lead to the assembly of the comb block within the BCP microdomains, as is normally observed for alkyl-containing supramolecules. An unusual lamellar morphology with a wavy interface between the microdomains is observed due to changes in the packing structure of the small molecule within BCP microdomains. Since the supramolecular approach is modular and small molecules can be readily switched out, present studies provide useful guidance toward access supramolecular assemblies over several length scales using optically active and semiconducting small molecules.

EVAPORATION: a new vapour pressure estimation methodfor organic molecules including non-additivity and intramolecular interactions

Directory of Open Access Journals (Sweden)

S. Compernolle

2011-09-01

Full Text Available We present EVAPORATION (Estimation of VApour Pressure of ORganics, Accounting for Temperature, Intramolecular, and Non-additivity effects, a method to predict (subcooled liquid pure compound vapour pressure p⁰ of organic molecules that requires only molecular structure as input. The method is applicable to zero-, mono- and polyfunctional molecules. A simple formula to describe log₁₀p⁰(T is employed, that takes into account both a wide temperature dependence and the non-additivity of functional groups. In order to match the recent data on functionalised diacids an empirical modification to the method was introduced. Contributions due to carbon skeleton, functional groups, and intramolecular interaction between groups are included. Molecules typically originating from oxidation of biogenic molecules are within the scope of this method: aldehydes, ketones, alcohols, ethers, esters, nitrates, acids, peroxides, hydroperoxides, peroxy acyl nitrates and peracids. Therefore the method is especially suited to describe compounds forming secondary organic aerosol (SOA.

Luminescence stability of porous Si terminated by hydrophilic organic molecules

Science.gov (United States)

Matsumoto, Kimihisa; Kamiguchi, Masao; Kamiya, Kazuhide; Nomura, Takashi; Suzuki, Shinya

2016-02-01

The effects of the surface termination of a porous Si surface by propionic acid and by undecylenic acid on their hydrophilicity and luminescence stability were studied. In the measurements of the contact angle of water droplets on porous Si films, the hydrophilicity of porous Si is improved by the surface termination each types of organic molecule. The PL intensity of as-prepared porous Si decreased with increasing aging time in ambient air. As PL quenching involves PL blue shift and increasing Si-O bonds density, nonradiative recombination centers are formed in the surface oxide. After the hydrosilylation process of propionic acid and undecylenic acid, PL intensity decreased and became 30% that of as-prepared porous Si film. However, the PL intensity was stable and exceeded that of the as-prepared film after 1000 min of aging in the ambient air. The PL stabilities are contributed to the termination by organic molecules that inhibits surface oxidation.

Organic molecule fluorescence as an experimental test-bed for quantum jumps in thermodynamics.

Science.gov (United States)

Browne, Cormac; Farrow, Tristan; Dahlsten, Oscar C O; Taylor, Robert A; Vlatko, Vedral

2017-08-01

We demonstrate with an experiment how molecules are a natural test bed for probing fundamental quantum thermodynamics. Single-molecule spectroscopy has undergone transformative change in the past decade with the advent of techniques permitting individual molecules to be distinguished and probed. We demonstrate that the quantum Jarzynski equality for heat is satisfied in this set-up by considering the time-resolved emission spectrum of organic molecules as arising from quantum jumps between states. This relates the heat dissipated into the environment to the free energy difference between the initial and final state. We demonstrate also how utilizing the quantum Jarzynski equality allows for the detection of energy shifts within a molecule, beyond the relative shift.

A-π-D-π-A Electron-Donating Small Molecules for Solution-Processed Organic Solar Cells: A Review.

Science.gov (United States)

Wang, Zhen; Zhu, Lingyun; Shuai, Zhigang; Wei, Zhixiang

2017-11-01

Organic solar cells based on semiconducting polymers and small molecules have attracted considerable attention in the last two decades. Moreover, the power conversion efficiencies for solution-processed solar cells containing A-π-D-π-A-type small molecules and fullerenes have reached 11%. However, the method for designing high-performance, photovoltaic small molecules still remains unclear. In this review, recent studies on A-π-D-π-A electron-donating small molecules for organic solar cells are introduced. Moreover, the relationships between molecular properties and device performances are summarized, from which inspiration for the future design of high performance organic solar cells may be obtained. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Reversible multi-electron redox chemistry of π-conjugated N-containing heteroaromatic molecule-based organic cathodes

Science.gov (United States)

Peng, Chengxin; Ning, Guo-Hong; Su, Jie; Zhong, Guiming; Tang, Wei; Tian, Bingbing; Su, Chenliang; Yu, Dingyi; Zu, Lianhai; Yang, Jinhu; Ng, Man-Fai; Hu, Yong-Sheng; Yang, Yong; Armand, Michel; Loh, Kian Ping

2017-07-01

Even though organic molecules with well-designed functional groups can be programmed to have high electron density per unit mass, their poor electrical conductivity and low cycle stability limit their applications in batteries. Here we report a facile synthesis of π-conjugated quinoxaline-based heteroaromatic molecules (3Q) by condensation of cyclic carbonyl molecules with o-phenylenediamine. 3Q features a number of electron-deficient pyrazine sites, where multiple redox reactions take place. When hybridized with graphene and coupled with an ether-based electrolyte, an organic cathode based on 3Q molecules displays a discharge capacity of 395 mAh g-1 at 400 mA g-1 (1C) in the voltage range of 1.2-3.9 V and a nearly 70% capacity retention after 10,000 cycles at 8 A g-1. It also exhibits a capacity of 222 mAh g-1 at 20C, which corresponds to 60% of the initial specific capacity. Our results offer evidence that heteroaromatic molecules with multiple redox sites are promising in developing high-energy-density, long-cycle-life organic rechargeable batteries.

Study of molecule-metal interfaces by means of the normal incidence X-ray standing wave technique

International Nuclear Information System (INIS)

Mercurio, Giuseppe

2012-01-01

Functional surfaces based on monolayers of organic molecules are currently subject of an intense research effort due to their applications in molecular electronics, sensing and catalysis. Because of the strong dependence of organic based devices on the local properties of the molecule-metal interface, a direct investigation of the interface chemistry is of paramount importance. In this context, the bonding distance, measured by means of the normal incidence X-ray standing wave technique (NIXSW), provides a direct access to the molecule-metal interactions. At the same time, NIXSW adsorption heights are used to benchmark different density functional theory (DFT) schemes and determine the ones with predictive power for similar systems. This work investigates the geometric and chemical properties of different molecule/metal interfaces, relevant to molecular electronics and functional surfaces applications, primarily by means of the NIXSW technique. All NIXSW data are analyzed with the newly developed open source program Torricelli, which is thoroughly documented in the thesis. In order to elucidate the role played by the substrate within molecule/metal interfaces, the prototype organic molecule 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA) is explored on the Ag(110) surface. The molecule results more distorted and at smaller bonding distances on the more reactive Ag(110) surface, in comparison with the Ag(100), the Ag(111) and Au(111) substrates. This conclusion follows from the detailed molecular adsorption geometry obtained from the differential analysis of nonequivalent carbon and oxygen species (including a careful error analysis). Subsequently, the chemisorptive PTCDA/Ag(110) interaction is tuned by the co-deposition of an external alkali metal, namely K. As a consequence, the functional groups of PTCDA unbind from the surface, which, in turn, undergoes major reconstruction. In fact, the resulting nanopatterned surface consists of alternated up and down

Mechanochemical synthesis of small organic molecules

Directory of Open Access Journals (Sweden)

Tapas Kumar Achar

2017-09-01

Full Text Available With the growing interest in renewable energy and global warming, it is important to minimize the usage of hazardous chemicals in both academic and industrial research, elimination of waste, and possibly recycle them to obtain better results in greener fashion. The studies under the area of mechanochemistry which cover the grinding chemistry to ball milling, sonication, etc. are certainly of interest to the researchers working on the development of green methodologies. In this review, a collection of examples on recent developments in organic bond formation reactions like carbon–carbon (C–C, carbon–nitrogen (C–N, carbon–oxygen (C–O, carbon–halogen (C–X, etc. is documented. Mechanochemical syntheses of heterocyclic rings, multicomponent reactions and organometallic molecules including their catalytic applications are also highlighted.

Conduction mechanism in assemblies of metal nanoparticles linked by organic molecules

International Nuclear Information System (INIS)

Mueller, K.-H.; Herrmann, J.; Raguse, B.; Baxter, G.; Reda, T.

2002-01-01

Full text: We have investigated theoretically and experimentally electron transport through thin films of gold nanoparticles which are linked by alkanedithiol molecules of different chain lengths. We find that conduction between neighbouring nanoparticles takes place by electron tunnelling along weakly conducting organic linker molecules. Using a tight binding model for the alkanedithiol molecules to describe the tunnelling process we predict the conductivity to decrease exponentially with the length of the molecules. During tunnelling the electron has to overcome a charging energy due to the electron-hole interaction between tunnelling electrons and the corresponding holes left behind on the donor nanoparticle. Experimentally we find that large applied voltages cause nonlinear I-V characteristics and that the temperature dependence of the conductivity does not show Arrhenius behaviour but instead is of the form exp[-(E o /kT) 1/2 ]. Using percolation theory for a network of metal nanoparticles separated by barriers we show that strong disorder caused by variations in nanoparticle size and linker length as well as randomly trapped electric charges on the linker molecules can well explain our experimental data

Biradical and triradical organic magnetic molecules as spin filters and rectifiers

Energy Technology Data Exchange (ETDEWEB)

Zhu, L. [School of Physics, School of Optoelectronics Science and Engineering, Wuhan Pulsed Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074 (China); Yao, K.L., E-mail: klyao@hust.edu.cn [School of Physics, School of Optoelectronics Science and Engineering, Wuhan Pulsed Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074 (China); International Center of Materials Physics, Chinese Academy of Science, Shengyang 110015 (China); Liu, Z.L. [School of Physics, School of Optoelectronics Science and Engineering, Wuhan Pulsed Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074 (China)

2012-03-13

Graphical abstract: (a) Negative differential resistance (NDR) characteristic and antiparallel spin-current (ASC) rectification; (b) spin-current (SC) rectification and charge-current (CC) rectification properties Display Omitted Highlights: Black-Right-Pointing-Pointer Organic magnetic molecules at gold electrodes as spin/charge rectifier. Black-Right-Pointing-Pointer Spin diode/rectification stems from length and asymmetry of molecular framework. Black-Right-Pointing-Pointer Negative differential resistance, spin-filtering and switching evidenced. - Abstract: We have theoretically investigated the spin-polarized transport properties of molecular junctions consisting of biradical and triradical organic magnetic molecules sandwiched between two symmetric gold electrodes, respectively. It shows that these junctions function as a spin rectifier or a combination of spin and charge rectifiers with high spin rectification ratios exceeding 100, wherein the spin diode/rectification effect stems from the conjugated length and asymmetry of the molecular framework, which is the pre-requisite for electronic asymmetry of the adsorbed species. The negative differential resistance, spin-filtering and switching properties are also unveiled. In particular, it is revealed that the strong couplings between the electrodes and molecules are responsible for the negative differential resistance.

Phase-coherent electron transport through metallic atomic-sized contacts and organic molecules

Energy Technology Data Exchange (ETDEWEB)

Pauly, F.

2007-02-02

This work is concerned with the theoretical description of systems at the nanoscale, in particular the electric current through atomic-sized metallic contacts and organic molecules. In the first part, the characteristic peak structure in conductance histograms of different metals is analyzed within a tight-binding model. In the second part, an ab-initio method for quantum transport is developed and applied to single-atom and single-molecule contacts. (orig.)

Laser-induced desorption of organic molecules from front- and back-irradiated metal foils

International Nuclear Information System (INIS)

Zinovev, Alexander V.; Veryovkin, Igor V.; Pellin, Michael J.

2009-01-01

Laser-Induced Acoustic Desorption (LIAD) from thin metal foils is a promising technique for gentle and efficient volatilization of intact organic molecules from surfaces of solid substrates. Using the Single Photon Ionization (SPI) method combined with time-of-flight mass-spectrometry (TOF MS), desorbed flux in LIAD was examined and compared to that from direct laser desorption (LD). Molecules of various organic dyes were used in experiments. Translational velocities of the desorbed intact molecules did not depend on the desorbing laser intensity, which implies the presence of more sophisticated mechanism of energy transfer than the direct mechanical or thermal coupling between the laser pulse and the adsorbed molecules. The results of our experiments indicate that the LIAD phenomenon cannot be described in terms of a simple mechanical shake-off nor the direct laser desorption. Rather, they suggest that multi-step energy transfer processes are involved. Possible qualitative mechanism of LIAD that are based on formation of non-equilibrium energy states in the adsorbate-substrate system are proposed and discussed.

Hydrogen transfer reactions of interstellar Complex Organic Molecules

Science.gov (United States)

Álvarez-Barcia, S.; Russ, P.; Kästner, J.; Lamberts, T.

2018-06-01

Radical recombination has been proposed to lead to the formation of complex organic molecules (COMs) in CO-rich ices in the early stages of star formation. These COMs can then undergo hydrogen addition and abstraction reactions leading to a higher or lower degree of saturation. Here, we have studied 14 hydrogen transfer reactions for the molecules glyoxal, glycoaldehyde, ethylene glycol, and methylformate and an additional three reactions where CHnO fragments are involved. Over-the-barrier reactions are possible only if tunneling is invoked in the description at low temperature. Therefore the rate constants for the studied reactions are calculated using instanton theory that takes quantum effects into account inherently. The reactions were characterized in the gas phase, but this is expected to yield meaningful results for CO-rich ices due to the minimal alteration of reaction landscapes by the CO molecules. We found that rate constants should not be extrapolated based on the height of the barrier alone, since the shape of the barrier plays an increasingly larger role at decreasing temperature. It is neither possible to predict rate constants based only on considering the type of reaction, the specific reactants and functional groups play a crucial role. Within a single molecule, though, hydrogen abstraction from an aldehyde group seems to be always faster than hydrogen addition to the same carbon atom. Reactions that involve heavy-atom tunneling, e.g., breaking or forming a C-C or C-O bond, have rate constants that are much lower than those where H transfer is involved.

Magnesium Sulfate as a Key Mineral for the Detection of Organic Molecules on Mars Using Pyrolysis

Science.gov (United States)

Francois, P.; Szopa, C.; Buch, A.; Coll, P.; McAdam, A. C.; Mahaffy, P. R.; Freissinet, C.; Glavin, D. P.; Navarro-Gonzalez, R.; Cabane, M.

2016-01-01

Pyrolysis of soil or rock samples is the preferred preparation technique used on Mars to search for organic molecules up today. During pyrolysis, oxichlorines present in the soil of Mars release oxidant species that alter the organic molecules potentially contained in the samples collected by the space probes.This process can explain the difficulty experienced by in situ exploration probes to detect organic materials in Mars soil samples until recently. Within a few months, the Curiosity rover should reach and analyze for the first time soils rich in sulfates which could induce a different behavior of the organics during the pyrolysis compared with the types of soils analyzed up today. For this reason, we systematically studied the pyrolysis of organic molecules trapped in magnesium sulfate, in the presence or absence of calcium perchlorate. Our results show that organics trapped in magnesium sulfate can undergo some oxidation and sulfuration during the pyrolysis. But these sulfates are also shown to protect organics trapped inside the crystal lattice and/or present in fluid inclusions from the oxidation induced by the decomposition of calcium perchlorate and probably other oxychlorine phases currently detected on Mars. Trapped organics may also be protected from degradation processes induced by other minerals present in the sample, at least until these organics are released from the pyrolyzed sulfate mineral (700C in our experiment). Hence, we suggest magnesium sulfate as one of the minerals to target in priority for the search of organic molecules by the Curiosity and ExoMars 2018 rovers.

Influence of thermocleavable functionality on organic field-effect transistor performance of small molecules

Science.gov (United States)

Mahale, Rajashree Y.; Dharmapurikar, Satej S.; Chini, Mrinmoy Kumar; Venugopalan, Vijay

2017-06-01

Diketopyrrolopyrrole based donor-acceptor-donor conjugated small molecules using ethylene dioxythiophene as a donor was synthesized. Electron deficient diketopyrrolopyrrole unit was substituted with thermocleavable (tert-butyl acetate) side chains. The thermal treatment of the molecules at 160 °C eliminated the tert-butyl ester group results in the formation of corresponding acid. Optical and theoretical studies revealed that the molecules adopted a change in molecular arrangement after thermolysis. The conjugated small molecules possessed p-channel charge transport characteristics in organic field effect transistors. The charge carrier mobility was increased after thermolysis of tert-butyl ester group to 5.07 × 10-5 cm2/V s.

Quantum transport through organic molecules

International Nuclear Information System (INIS)

Maiti, Santanu K.

2007-01-01

We investigate the electronic transport for the model of benzene-1, 4-dithiolate (BDT) molecule and some other geometric models of benzene molecule attached with two semi-infinite metallic electrodes by the use of Green's function technique. An analytic approach for the electronic transport through the molecular bridges is presented, based on the tight-binding model. Transport of electrons in such molecular bridges is strongly affected by the geometry of the molecules and their coupling strength with the electrodes. Conductance (g) shows resonance peaks associated with the molecular energy eigenstates. In the weak molecule-to-electrodes coupling limit current (I) passing through the molecules shows staircase-like behavior with sharp steps, while, it varies quite continuously in the limit of strong molecular coupling with the applied bias voltage (V). In presence of the transverse magnetic field conductance gives oscillatory behavior with flux φ, threaded by the molecular ring, showing φ 0 ( = ch/e) flux-quantum periodicity. Though conductance changes with the application of transverse magnetic field, but the current-voltage characteristics remain same in presence of this magnetic field for these molecular bridge systems

Permeability of uncharged organic molecules in reverse osmosis desalination membranes.

Science.gov (United States)

Dražević, Emil; Košutić, Krešimir; Svalina, Marin; Catalano, Jacopo

2017-06-01

Reverse osmosis (RO) membranes are primarily designed for removal of salts i.e. for desalination of brackish and seawater, but they have also found applications in removal of organic molecules. While it is clear that steric exclusion is the dominant removal mechanism, the fundamental explanation for how and why the separation occurs remains elusive. Until recently there was no strong microscopic evidences elucidating the structure of the active polyamide layers of RO membranes, and thus they have been conceived as "black boxes"; or as an array of straight capillaries with a distribution of radii; or as polymers with a small amount of polymer free domains. The knowledge of diffusion and sorption coefficients is a prerequisite for understanding the intrinsic permeability of any organic solute in any polymer. At the same time, it is technically challenging to accurately measure these two fundamental parameters in very thin (20-300 nm) water-swollen active layers. In this work we have measured partition and diffusion coefficients and RO permeabilities of ten organic solutes in water-swollen active layers of two types of RO membranes, low (SWC4+) and high flux (XLE). We deduced from our results and recent microscopic studies that the solute flux of organic molecules in polyamide layer of RO membranes occurs in two domains, dense polymer (the key barrier layer) and the water filled domains. Copyright © 2017 Elsevier Ltd. All rights reserved.

Solution processable organic polymers and small molecules for bulk-heterojunction solar cells: A review

International Nuclear Information System (INIS)

Sharma, G. D.

2011-01-01

Solution processed bulk heterojunction (BHJ) organic solar cells (OSCs) have gained wide interest in past few years and are established as one of the leading next generation photovoltaic technologies for low cost power production. Power conversion efficiencies up to 6% and 6.5% have been reported in the literature for single layer and tandem solar cells, respectively using conjugated polymers. A recent record efficiency about 8.13% with active area of 1.13 cm 2 has been reported. However Solution processable small molecules have been widely applied for photovoltaic (PV) devices in recent years because they show strong absorption properties, and they can be easily purified and deposited onto flexible substrates at low cost. Introducing different donor and acceptor groups to construct donor--acceptor (D--A) structure small molecules has proved to be an efficient way to improve the properties of organic solar cells (OSCs). The power conversion efficiency about 4.4 % has been reported for OSCs based on the small molecules. This review deals with the recent progress of solution processable D--A structure small molecules and discusses the key factors affecting the properties of OSCs based on D--A structure small molecules: sunlight absorption, charge transport and the energy level of the molecules.

Organization of extracting molecules of the diamide type: link with the extracting properties?

International Nuclear Information System (INIS)

Meridiano, Y.

2009-02-01

The aim of these studies is to establish a link between the different organizations of diamide extractants (used in the DIAMEX process) and their extracting properties. The effects of the key parameters leading the liquid-liquid extraction (concentration of extractant, nature of solute, activity of the aqueous phase, nature of the diluent and temperature) are studied: 1) at the supramolecular scale, with the characterization of the extractant organizations by vapor-pressure osmometry (VPO) and small angle neutron and X-ray scattering (SANS/SAXS) experiments; 2) at the molecular scale, with the quantification of the extracted solutes (water, nitric acid, metal nitrate) and the determination of extracted complexes stoichiometries by electro-spray mass spectrometry (ESI-MS) experiments. The DMDOHEMA molecule acts as a classical surfactant and forms aggregates of the reverse micelle type. Taking into account the established supramolecular diagrams, a quantitative link between the extractants structures and their extracting properties has been brought to light. To model the europium nitrate extraction, two approaches have been developed: - an approach based on mass action laws. Extractions equilibria have been proposed taking into account the supramolecular speciation; - an innovative approach considering the extracted ions as adsorbed on a specific surface of the extractant molecule which depends on the extractant organization state. The ion extraction can be considered as a sum of isotherms corresponding to the different states of organization. This approach allows to compare the extraction efficiency of an extracting molecule as a function of its organization state. (author)

Two-photon Photoemission of Organic Semiconductor Molecules on Ag(111)

Energy Technology Data Exchange (ETDEWEB)

Yang, Aram [Univ. of California, Berkeley, CA (United States)

2008-05-01

Angle- and time-resolved two-photon photoemission (2PPE) was used to study systems of organic semiconductors on Ag(111). The 2PPE studies focused on electronic behavior specific to interfaces and ultrathin films. Electron time dynamics and band dispersions were characterized for ultrathin films of a prototypical n-type planar aromatic hydrocarbon, PTCDA, and representatives from a family of p-type oligothiophenes.In PTCDA, electronic behavior was correlated with film morphology and growth modes. Within a fewmonolayers of the interface, image potential states and a LUMO+1 state were detected. The degree to which the LUMO+1 state exhibited a band mass less than a free electron mass depended on the crystallinity of the layer. Similarly, image potential states were measured to have free electron-like effective masses on ordered surfaces, and the effective masses increased with disorder within the thin film. Electron lifetimes were correlated with film growth modes, such that the lifetimes of electrons excited into systems created by layer-by-layer, amorphous film growth increased by orders of magnitude by only a few monolayers from the surface. Conversely, the decay dynamics of electrons in Stranski-Krastanov systems were limited by interaction with the exposed wetting layer, which limited the barrier to decay back into the metal.Oligothiophenes including monothiophene, quaterthiophene, and sexithiophene were deposited on Ag(111), and their electronic energy levels and effective masses were studied as a function of oligothiophene length. The energy gap between HOMO and LUMO decreased with increasing chain length, but effective mass was found to depend on domains from high- or low-temperature growth conditions rather than chain length. In addition, the geometry of the molecule on the surface, e.g., tilted or planar, substantially affected the electronic structure.

Ordered microporous layered lanthanide 1,3,5-benzenetriphosphonates pillared with cationic organic molecules.

Science.gov (United States)

Araki, Takahiro; Kondo, Atsushi; Maeda, Kazuyuki

2015-04-13

Novel isomorphous pillared-layer-type crystalline lanthanide 1,3,5-benzenetriphosphonates were prepared with bpy and dbo as organic pillars (LnBP-bpy and LnBP-dbo; Ln: Ce, Pr, and Nd). Ab initio crystal structure solution using synchrotron X-ray powder diffraction data revealed that the organic pillars do not exist as neutral coordinating ligands but as cationic molecules. Especially the LnBP-dbo phases have ordered interlayer space filled with water molecules between the dbo pillars, and the interlayer water is successfully removed by heating under vacuum with slightly distorted but basically retained pillared layer structures. Microporosity of the materials is confirmed by adsorption of nitrogen, carbon dioxide, and hydrogen gases. Such microporous layered metal phosphonates pillared with cationic molecules should be unprecedented and should offer new strategies to design ordered microporous materials. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The tritium labelling of organic molecules by heterogeneous catalytic exchange

International Nuclear Information System (INIS)

Angoso, M.; Kaiser, F.

1977-01-01

The influence of the temperature at 65degC and 120degC on the labelling of three organic molecules with tritium was studied. The compounds were: benzoic acid, diphenyl glioxal and 2,3-tetramethylene-4-phenylthien-7-oxodiacetin. The method employed was the heterogeneous catalytic exchange between tritiaded water and the organic compound. The purification was made by thin-layer chromatography and the concentration, purity and specific activity of the products were determined by counting and ultraviolet techniques. The thermal stability and the radiolitic effects on labelled benzoic acid were also considered. (author) [es

Rapid Prototyping and the Human Factors Engineering Process

Science.gov (United States)

2016-08-29

conventional systems development techniques. It is not clear, however, exactly how rapid prototyping could be used in relation to conventional human...factors engineering analyses. Therefore, an investigation of the use of the V APS virtual prototyping system was carried out in five organizations. The...results show that a variety of task analysis approaches can be used to initiate rapid prototyping . Overall, it appears that rapid prototyping

Doping effect on photoabsorption and charge-separation dynamics in light-harvesting organic molecule

Directory of Open Access Journals (Sweden)

Satoshi Ohmura

2016-01-01

Full Text Available Using ab-initio theoretical methods, we demonstrate possible enhancement of photo-conversion efficiency of an organic solar cell via intentional doping in molecular graphene-fullerene heterojunction [the hexabenzocoronene (HBC-triethylene glycol (TEG–C60 molecule]. Photoabsorption analysis indicates oxygen substitution into HBC leads to an extension of the spectra up to an infrared regime. A quantum-mechanical molecular dynamics simulation incorporating nonadiabatic electronic transitions reveals that a dissociated charge state (D+ and A- in the O-doped system is more stable than the pristine case due to the presence of an effective barrier by the TEG HOMO/LUMO level. We also find that oxygen doping in HBC enhances the intermolecular carrier mobility after charge separation. On the other hand, the pristine molecule undergoes rapid recombination between donor and acceptor charges at the interface. These analyses suggest that the graphene oxidation opens a new window in the application of organic super-molecules to solar cells.

Doping effect on photoabsorption and charge-separation dynamics in light-harvesting organic molecule

Energy Technology Data Exchange (ETDEWEB)

Ohmura, Satoshi, E-mail: s.ohmura.m4@cc.it-hiroshima.ac.jp [Research Center for Condensed Matter Physics, Department of Civil Engineering and Urban Design, Hiroshima Institute of Technology, Hiroshima 731-5193 (Japan); Tsuruta, Kenji [Department of Electrical and Electronic Engineering, Okayama University, Okayama 700-8530 (Japan); Shimojo, Fuyuki [Department of Physics, Kumamoto University, Kumamoto 860-8555 Japan (Japan); Nakano, Aiichiro [Collaboratory for Advanced Computing and Simulations, Department of Computer Science, Department of Physics & Astronomy, Department of Chemical Engineering & Materials Science, Department of Biological Sciences, University of Southern California, CA90089-024 (United States)

2016-01-15

Using ab-initio theoretical methods, we demonstrate possible enhancement of photo-conversion efficiency of an organic solar cell via intentional doping in molecular graphene-fullerene heterojunction [the hexabenzocoronene (HBC)-triethylene glycol (TEG)–C{sub 60} molecule]. Photoabsorption analysis indicates oxygen substitution into HBC leads to an extension of the spectra up to an infrared regime. A quantum-mechanical molecular dynamics simulation incorporating nonadiabatic electronic transitions reveals that a dissociated charge state (D{sup +} and A{sup -}) in the O-doped system is more stable than the pristine case due to the presence of an effective barrier by the TEG HOMO/LUMO level. We also find that oxygen doping in HBC enhances the intermolecular carrier mobility after charge separation. On the other hand, the pristine molecule undergoes rapid recombination between donor and acceptor charges at the interface. These analyses suggest that the graphene oxidation opens a new window in the application of organic super-molecules to solar cells.

Dynamics of Activated Molecules

Energy Technology Data Exchange (ETDEWEB)

Mullin, Amy S. [Univ. of Maryland, College Park, MD (United States)

2016-11-16

Experimental studies have been performed to investigate the collisional energy transfer processes of gas-phase molecules that contain large amounts of internal energy. Such molecules are prototypes for molecules under high temperature conditions relevant in combustion and information about their energy transfer mechanisms is needed for a detailed understanding and modeling of the chemistry. We use high resolution transient IR absorption spectroscopy to measure the full, nascent product distributions for collisions of small bath molecules that relax highly vibrationally excited pyrazine molecules with E=38000 cm-1 of vibrational energy. To perform these studies, we developed new instrumentation based on modern IR light sources to expand our experimental capabilities to investigate new molecules as collision partners. This final report describes our research in four areas: the characterization of a new transient absorption spectrometer and the results of state-resolved collision studies of pyrazine(E) with HCl, methane and ammonia. Through this research we have gained fundamental new insights into the microscopic details of relatively large complex molecules at high energy as they undergo quenching collisions and redistribute their energy.

Organic Semiconductor-Containing Supramolecules: Effect of Small Molecule Crystallization and Molecular Packing

KAUST Repository

Rancatore, Benjamin J.; Kim, BongSoo; Mauldin, Clayton E.; Frechet, Jean; Xu, Ting

2016-01-01

on these highly crystalline molecules differs from their less crystalline counterparts. Here, two families of organic semiconductor SMs are investigated, where the composition of the crystalline core, the location (side- vs end-functionalization) of the alkyl

The tritium labelling of organic molecules by heterogeneous catalytic exchange

International Nuclear Information System (INIS)

Angoso Marina, M.; Kaiser Ruiz del Olmo, F.

1977-01-01

The influence of the temperature at 65 degree centigree and 120 degree centigree on the labelling of three organic molecules with tritium was studied. The compounds were: benzoic acid, de phenyl glyoxal and 2,3-tetramethylene-4-pantothenyl-7-oxo diacetin.The method employed was the heterogeneous catalytic exchange between tritiated water and the organic compound. The purification was made by thin-layer chromatography and the concentration, purity and specific activity of the products were determined by counting and ultraviolet techniques. The thermal stability and the radiolytic effects on labelled benzoic acid were also considered. (Author) 9 refs

Development of new methods in modern selective organic synthesis: preparation of functionalized molecules with atomic precision

International Nuclear Information System (INIS)

Ananikov, V P; Khemchyan, L L; Ivanova, Yu V; Dilman, A D; Levin, V V; Bukhtiyarov, V I; Sorokin, A M; Prosvirin, I P; Romanenko, A V; Simonov, P A; Vatsadze, S Z; Medved'ko, A V; Nuriev, V N; Nenajdenko, V G; Shmatova, O I; Muzalevskiy, V M; Koptyug, I V; Kovtunov, K V; Zhivonitko, V V; Likholobov, V A

2014-01-01

The challenges of the modern society and the growing demand of high-technology sectors of industrial production bring about a new phase in the development of organic synthesis. A cutting edge of modern synthetic methods is introduction of functional groups and more complex structural units into organic molecules with unprecedented control over the course of chemical transformation. Analysis of the state-of-the-art achievements in selective organic synthesis indicates the appearance of a new trend — the synthesis of organic molecules, biologically active compounds, pharmaceutical substances and smart materials with absolute selectivity. Most advanced approaches to organic synthesis anticipated in the near future can be defined as 'atomic precision' in chemical reactions. The present review considers selective methods of organic synthesis suitable for transformation of complex functionalized molecules under mild conditions. Selected key trends in the modern organic synthesis are considered including the preparation of organofluorine compounds, catalytic cross-coupling and oxidative cross-coupling reactions, atom-economic addition reactions, methathesis processes, oxidation and reduction reactions, synthesis of heterocyclic compounds, design of new homogeneous and heterogeneous catalytic systems, application of photocatalysis, scaling up synthetic procedures to industrial level and development of new approaches to investigation of mechanisms of catalytic reactions. The bibliography includes 840 references

Intercalation of organic molecules into SnS2 single crystals

International Nuclear Information System (INIS)

Toh, M.L.; Tan, K.J.; Wei, F.X.; Zhang, K.K.; Jiang, H.; Kloc, C.

2013-01-01

SnS 2 is a layered semiconductor with a van der Waals gap separating the covalently bonded layers. In this study, post-synthesis intercalation of donor organic amine molecules, such as ethylenediamine (en), into tin disulfide and secondary intercalation of p-phenylenediamine (PPD) and 1, 5-naphthalenediamine (NDA) into SnS 2e n have been verified with X-ray diffraction. PPD and NDA did not intercalate directly even during prolonged annealing but replaced en readily if en was already present in the van der Waals gap. The c-lattice dilation is proportional to the intercalant size. Unit cell lattices of intercalated products were determined from the positions of the X-ray diffraction peaks. Optical images taken during the intercalation showed that intercalation progressed from the periphery towards the interior of the crystal. TEM diffraction patterns in the [0 0 1] direction of SnS 2 after intercalation revealed defects and stacking mismatches among the SnS 2 layers caused by the intercalation. UV–Vis absorption studies showed a red shift in the band edge of the SnS 2 material after intercalation. The band edge was 2.2 eV for pristine SnS 2 ; after intercalation with en or PPD, the absorbance spectra band edges shifted to approximately 0.7 eV or 0.5 eV, respectively. - Graphical Abstract: SnS 2 single crystals were intercalated with organic amine molecules such as ethylenediamine, phenylenediamine and naphthalenediamine. Absorption studies showed red shift of band edge after intercalation, which was consistent with optical observations. X-ray diffraction indicated lattice dilation in the c-lattice of SnS 2 after intercalation. Highlights: ► Organic molecules intercalated inhomogenously between covalently bonded SnS 2 layers. ► Ethylenediamine (en) intercalate directly into SnS 2 . ► Phenylenediamine (PPD) and naphthalenediamine (NDA) can be intercalated into SnS 2 secondary. ► In a secondary intercalation the bonds between layers are weakened by direct

Density Functional Investigation of Graphene Doped with Amine-Based Organic Molecules

Directory of Open Access Journals (Sweden)

Yeun Hee Hwang

2015-01-01

Full Text Available To improve the electronic properties of graphene, many doping techniques have been studied. Herein, we investigate the electronic and molecular structure of doped graphene using density functional theory, and we report the effects of amine-based benzene dopants adsorbed on graphene. Density functional theory (DFT calculations were performed to determine the role of amine-based aromatic compounds in graphene doping. These organic molecules bind to graphene through long-range interactions such as π-π interactions and C-H⋯π hydrogen bonding. We compared the electronic structures of pristine graphene and doped graphene to understand the electronic structure of doped graphene at the molecular level. Also, work functions of doped graphene were obtained from electrostatic potential calculations. A decrease in the work function was observed when the amine-based organic compounds were adsorbed onto graphene. Because these systems are based on physisorption, there was no obvious band structure change at point K at the Fermi level after doping. However, the amine-based organic dopants did change the absolute Fermi energy levels. In this study, we showed that the Fermi levels of the doped graphene were affected by the HOMO energy level of the dopants and by the intermolecular charge transfer between the adsorbed molecules and graphene.

Theory of photoelectron spectroscopy for organic molecules and their crystals

International Nuclear Information System (INIS)

Fujikawa, Takashi; Niki, Kaori; Sakuma, Hiroto

2015-01-01

Highlights: • Some specific features in photoemission theory from organic solids are reviewed. • Extrinsic and intrinsic effects are discussed. • Photoemission from extended levels is compared with that from core levels. • First principle many-body theories are discussed on the basis of nonequilibrium Green's functions. - Abstract: In this short review we discuss recent progress in photoemission theory for organic molecules and their crystals. We discuss some important features in Keldysh Green's function theory for the photoemission. We briefly discuss many-body aspects in photoemission from core and extended levels. In particular phonon effects are investigated in more detail since organic solids are typically soft where electron–phonon interaction is important. Debye–Waller factor suppresses the interference effects of photoelectron waves which makes ARPES analyses useless, particularly in high energy region.

Nucleation of Organic Molecules via a Hot Precursor State: Pentacene on Amorphous Mica

Science.gov (United States)

2013-01-01

Organic thin films have attracted considerable interest due to their applicability in organic electronics. The classical scenario for thin film nucleation is the diffusion-limited aggregation (DLA). Recently, it has been shown that organic thin film growth is better described by attachment-limited aggregation (ALA). However, in both cases, an unusual relationship between the island density and the substrate temperature was observed. Here, we present an aggregation model that goes beyond the classical DLA or ALA models to explain this behavior. We propose that the (hot) molecules impinging on the surface cannot immediately equilibrate to the substrate temperature but remain in a hot precursor state. In this state, the molecules can migrate considerable distances before attaching to a stable or unstable island. This results in a significantly smaller island density than expected by assuming fast equilibration and random diffusion. We have applied our model to pentacene film growth on amorphous Muscovite mica. PMID:24340130

Adsorption of organic molecules on mineral surfaces studied by first-principle calculations: A review.

Science.gov (United States)

Zhao, Hongxia; Yang, Yong; Shu, Xin; Wang, Yanwei; Ran, Qianping

2018-04-09

First-principle calculations, especially by the density functional theory (DFT) methods, are becoming a power technique to study molecular structure and properties of organic/inorganic interfaces. This review introduces some recent examples on the study of adsorption models of organic molecules or oligomers on mineral surfaces and interfacial properties obtained from first-principles calculations. The aim of this contribution is to inspire scientists to benefit from first-principle calculations and to apply the similar strategies when studying and tailoring interfacial properties at the atomistic scale, especially for those interested in the design and development of new molecules and new products. Copyright © 2017. Published by Elsevier B.V.

A Nonfullerene Small Molecule Acceptor with 3D Interlocking Geometry Enabling Efficient Organic Solar Cells.

Science.gov (United States)

Lee, Jaewon; Singh, Ranbir; Sin, Dong Hun; Kim, Heung Gyu; Song, Kyu Chan; Cho, Kilwon

2016-01-06

A new 3D nonfullerene small-molecule acceptor is reported. The 3D interlocking geometry of the small-molecule acceptor enables uniform molecular conformation and strong intermolecular connectivity, facilitating favorable nanoscale phase separation and electron charge transfer. By employing both a novel polymer donor and a nonfullerene small-molecule acceptor in the solution-processed organic solar cells, a high-power conversion efficiency of close to 6% is demonstrated. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Complex organic molecules in the Galactic Centre: the N-bearing family

Science.gov (United States)

Zeng, S.; Jiménez-Serra, I.; Rivilla, V. M.; Martín, S.; Martín-Pintado, J.; Requena-Torres, M. A.; Armijos-Abendaño, J.; Riquelme, D.; Aladro, R.

2018-05-01

We present an unbiased spectral line survey toward the Galactic Centre (GC) quiescent giant molecular cloud (QGMC), G+0.693 using the GBT and IRAM 30 telescopes. Our study highlights an extremely rich organic inventory of abundant amounts of nitrogen (N)-bearing species in a source without signatures of star formation. We report the detection of 17 N-bearing species in this source, of which 8 are complex organic molecules (COMs). A comparison of the derived abundances relative to H2 is made across various galactic and extragalactic environments. We conclude that the unique chemistry in this source is likely to be dominated by low-velocity shocks with X-rays/cosmic rays also playing an important role in the chemistry. Like previous findings obtained for O-bearing molecules, our results for N-bearing species suggest a more efficient hydrogenation of these species on dust grains in G+0.693 than in hot cores in the Galactic disk, as a consequence of the low dust temperatures coupled with energetic processing by X-ray/cosmic ray radiation in the GC.

Light incoupling in small molecule organic solar cells

Energy Technology Data Exchange (ETDEWEB)

Allinger, Nikola; Meiss, Jan; Riede, Moritz; Leo, Karl [Institut fuer Angewandte Photophysik, Technische Universitaet Dresden, 01069 Dresden (Germany); Gnehr, Wolf-Michael [Heliatek GmbH, Liebigstrasse 26, 01187 Dresden (Germany)

2008-07-01

Light incoupling is an essential topic for optimization of organic solar cells. In our group, we examine light incoupling of different kinds of transparent contacting materials as well as external dielectric coatings, using optical simulation of thin film systems and experimental methods. Thin films of small molecules are prepared by thermal evaporation in a multi-chamber UHV system. Complex refraction indices of various materials are calculated from reflection and transmission measurements of monolayers. For modelling of optical properties of thin film systems, we developed a numerical simulation program based on the transfer matrix method. The cell structures investigated consist of nanolayers of small molecules, using ZnPc/C60 as an acceptor-donor heterojunction. As contact materials, we compare the expensive standard material indium tin oxide (ITO) with more cost-efficient alternatives like thin Ag layers or spin-coated layers of the polymer PEDOT:PSS, and discuss the resulting cell properties. Additional dielectric layers of varying materials, like tris(8-hydroxy-quinolinate)-aluminum (Alq3) or N,N'-tetrakis(4-methoxyphenyl)-benzidine (MeO-TPD), are deposited on top of the stack and their influence on cell efficiencies is investigated.

Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules

DEFF Research Database (Denmark)

Hubert, Mickaël; Hedegård, Erik D.; Jensen, Hans Jørgen Aa

2016-01-01

-srDFT for a selected benchmark set of electronic excitations of organic molecules, covering the most common types of organic chromophores. This investigation confirms the expectation that the MC-srDFT method is accurate for a broad range of excitations and comparable to accurate wave function methods such as CASPT2......Computational methods that can accurately and effectively predict all types of electronic excitations for any molecular system are missing in the toolbox of the computational chemist. Although various Kohn-Sham density-functional methods (KS-DFT) fulfill this aim in some cases, they become...... and double excitations have been promising, it is nevertheless important that the accuracy of MC-srDFT is at least comparable to the best KS-DFT methods also for organic molecules that are typically of single-reference character. In this paper we therefore systematically investigate the performance of MC...

Organic Optoelectronic Devices Employing Small Molecules

Science.gov (United States)

Fleetham, Tyler Blain

Organic optoelectronic devices have remained a research topic of great interest over the past two decades, particularly in the development of efficient organic photovoltaics (OPV) and organic light emitting diodes (OLED). In order to improve the efficiency, stability, and materials variety for organic optoelectronic devices a number of emitting materials, absorbing materials, and charge transport materials were developed and employed in a device setting. Optical, electrical, and photophysical studies of the organic materials and their corresponding devices were thoroughly carried out. Two major approaches were taken to enhance the efficiency of small molecule based OPVs: developing material with higher open circuit voltages or improved device structures which increased short circuit current. To explore the factors affecting the open circuit voltage (VOC) in OPVs, molecular structures were modified to bring VOC closer to the effective bandgap, DeltaE DA, which allowed the achievement of 1V VOC for a heterojunction of a select Ir complex with estimated exciton energy of only 1.55eV. Furthermore, the development of anode interfacial layer for exciton blocking and molecular templating provide a general approach for enhancing the short circuit current. Ultimately, a 5.8% PCE was achieved in a single heterojunction of C60 and a ZnPc material prepared in a simple, one step, solvent free, synthesis. OLEDs employing newly developed deep blue emitters based on cyclometalated complexes were demonstrated. Ultimately, a peak EQE of 24.8% and nearly perfect blue emission of (0.148,0.079) was achieved from PtON7dtb, which approaches the maximum attainable performance from a blue OLED. Furthermore, utilizing the excimer formation properties of square-planar Pt complexes, highly efficient and stable white devices employing a single emissive material were demonstrated. A peak EQE of over 20% for pure white color (0.33,0.33) and 80 CRI was achieved with the tridentate Pt complex, Pt

Luminescence of Rubrene and DCJTB molecules in organic light-emitting devices

Energy Technology Data Exchange (ETDEWEB)

Moon, Chang-Bum, E-mail: cbmoon@hoseo.edu [Department of Display Engineering, Hoseo University, Sechul-Ri 160, Baebang, Asan, Chung-Nam 336-795 (Korea, Republic of); Department of Engineering Physics, McMaster University, Hamilton, Ontario, Canada L8S4L7 (Canada); Song, Wook; Meng, Mei; Kim, Nam Ho; Yoon, Ju-An [Department of Display Engineering, Hoseo University, Sechul-Ri 160, Baebang, Asan, Chung-Nam 336-795 (Korea, Republic of); Kim, Woo Young, E-mail: wykim@hoseo.edu [Department of Display Engineering, Hoseo University, Sechul-Ri 160, Baebang, Asan, Chung-Nam 336-795 (Korea, Republic of); Wood, Richard; Mascher, Peter [Department of Engineering Physics, McMaster University, Hamilton, Ontario, Canada L8S4L7 (Canada)

2014-02-15

We investigated the optical properties of light emission based on the resonance energy transfer mechanism between two molecules in the host–dopant systems. For this purpose, we fabricated the organic light-emitting devices with the different doped emissive layers. The host matrices were made of 4,4′,4″-tris(carbasol-l-nyl)triphenylamine (TCTA) and 2-methyl-9,10-di(2-naphthyl)anthracene (MADN) molecules and the doped molecules were 5,6,11,12-tetraphenylnaphtacene (Rubrene) and 4-(Dicyanomethylene)-2-tert-butyl-6- (1,1,7,7-tetramethyljulolidin-4-yl-vinyl)-4H-pyran (DCJTB). The concentrations of the doped molecules were 0.1%, 0.3%, 0.5%, and 0.8%. Through spectroscopic analysis using multi-peak fits with a Gaussian function to the emission spectra, we obtained the relative light intensity of the two dopants according to the doping concentrations and examined the relations between the molecular excited energy states and the nature of energy transfer in the host and dopant systems. We show that the luminous efficiency of the devices has a strong correlation between the energy transfer owing to the individual molecular intrinsic properties and the electrical characteristics associated with the bulky properties in the devices. -- Highlights: • Fabrication and characterization of the OLEDs with a host–dopant system in the emissive layer. • Investigation of the optical properties of light emission based on the resonance energy transfer mechanism between the dopant molecules. • EL and PL spectroscopic study for the structure of the molecular energy levels in the dopant molecules.

Single Molecule Spectroelectrochemistry of Interfacial Charge Transfer Dynamics In Hybrid Organic Solar Cell

Energy Technology Data Exchange (ETDEWEB)

Pan, Shanlin [Univ. of Alabama, Tuscaloosa, AL (United States)

2014-11-16

Our research under support of this DOE grant is focused on applied and fundamental aspects of model organic solar cell systems. Major accomplishments are: 1) we developed a spectroelectorchemistry technique of single molecule single nanoparticle method to study charge transfer between conjugated polymers and semiconductor at the single molecule level. The fluorescence of individual fluorescent polymers at semiconductor surfaces was shown to exhibit blinking behavior compared to molecules on glass substrates. Single molecule fluorescence excitation anisotropy measurements showed the conformation of the polymer molecules did not differ appreciably between glass and semiconductor substrates. The similarities in molecular conformation suggest that the observed differences in blinking activity are due to charge transfer between fluorescent polymer and semiconductor, which provides additional pathways between states of high and low fluorescence quantum efficiency. Similar spectroelectrochemistry work has been done for small organic dyes for understand their charge transfer dynamics on various substrates and electrochemical environments; 2) We developed a method of transferring semiconductor nanoparticles (NPs) and graphene oxide (GO) nanosheets into organic solvent for a potential electron acceptor in bulk heterojunction organic solar cells which employed polymer semiconductor as the electron donor. Electron transfer from the polymer semiconductor to semiconductor and GO in solutions and thin films was established through fluorescence spectroscopy and electroluminescence measurements. Solar cells containing these materials were constructed and evaluated using transient absorption spectroscopy and dynamic fluorescence techniques to understand the charge carrier generation and recombination events; 3) We invented a spectroelectorchemistry technique using light scattering and electroluminescence for rapid size determination and studying electrochemistry of single NPs in an

Oxidative addition of C--H bonds in organic molecules to transition metal centers

International Nuclear Information System (INIS)

Bergman, R.G.

1989-04-01

Alkanes are among the most chemically inert organic molecules. They are reactive toward a limited range of reagents, such as highly energetic free radicals and strongly electrophilic and oxidizing species. This low reactivity is a consequence of the C--H bond energies in most saturated hydrocarbons. These values range from 90 to 98 kcal/mole for primary and secondary C--H bonds; in methane, the main constituent of natural gas, the C--H bond energy is 104 kcal/mole. This makes methane one of the most common but least reactive organic molecules in nature. This report briefly discusses the search for metal complexes capable of undergoing the C--H oxidative addition process allowing alkane chemistry to be more selective than that available using free radical reagents. 14 refs

Core Level Spectra of Organic Molecules Adsorbed on Graphene

Directory of Open Access Journals (Sweden)

Abhilash Ravikumar

2018-03-01

Full Text Available We perform first principle calculations based on density functional theory to investigate the effect of the adsorption of core-excited organic molecules on graphene. We simulate Near Edge X-ray absorption Fine Structure (NEXAFS and X-ray Photoemission Spectroscopy (XPS at the N and C edges for two moieties: pyridine and the pyridine radical on graphene, which exemplify two different adsorption characters. The modifications of molecular and graphene energy levels due to their interplay with the core-level excitation are discussed. We find that upon physisorption of pyridine, the binding energies of graphene close to the adsorption site reduce mildly, and the NEXAFS spectra of the molecule and graphene resemble those of gas phase pyridine and pristine graphene, respectively. However, the chemisorption of the pyridine radical is found to significantly alter these core excited spectra. The C 1s binding energy of the C atom of graphene participating in chemisorption increases by ∼1 eV, and the C atoms of graphene alternate to the adsorption site show a reduction in the binding energy. Analogously, these C atoms also show strong modifications in the NEXAFS spectra. The NEXAFS spectrum of the chemisorbed molecule is also modified as a result of hybridization with and screening by graphene. We eventually explore the electronic properties and magnetism of the system as a core-level excitation is adiabatically switched on.

Theory of photoelectron spectroscopy for organic molecules and their crystals

Energy Technology Data Exchange (ETDEWEB)

Fujikawa, Takashi, E-mail: tfujikawa@faculty.chiba-u.jp; Niki, Kaori; Sakuma, Hiroto

2015-10-01

Highlights: • Some specific features in photoemission theory from organic solids are reviewed. • Extrinsic and intrinsic effects are discussed. • Photoemission from extended levels is compared with that from core levels. • First principle many-body theories are discussed on the basis of nonequilibrium Green's functions. - Abstract: In this short review we discuss recent progress in photoemission theory for organic molecules and their crystals. We discuss some important features in Keldysh Green's function theory for the photoemission. We briefly discuss many-body aspects in photoemission from core and extended levels. In particular phonon effects are investigated in more detail since organic solids are typically soft where electron–phonon interaction is important. Debye–Waller factor suppresses the interference effects of photoelectron waves which makes ARPES analyses useless, particularly in high energy region.

CARBON DIOXIDE INFLUENCE ON THE THERMAL FORMATION OF COMPLEX ORGANIC MOLECULES IN INTERSTELLAR ICE ANALOGS

Energy Technology Data Exchange (ETDEWEB)

Vinogradoff, V.; Fray, N.; Bouilloud, M.; Cottin, H. [LISA Laboratoire Interuniversitaire des Systèmes Atmosphériques, UMR CNRS 7583, Université Paris Est Créteil (UPEC), Université Paris Diderot (UPD), Institut Pierre Simon Laplace, Labex ESEP, Paris (France); Duvernay, F.; Chiavassa, T., E-mail: vvinogradoff@mnhn.fr [PIIM, Laboratoire de Physique des Interactions Ioniques et Moléculaires, Université Aix-Marseille, UMR CNRS 7345, Marseille (France)

2015-08-20

Interstellar ices are submitted to energetic processes (thermal, UV, and cosmic-ray radiations) producing complex organic molecules. Laboratory experiments aim to reproduce the evolution of interstellar ices to better understand the chemical changes leading to the reaction, formation, and desorption of molecules. In this context, the thermal evolution of an interstellar ice analogue composed of water, carbon dioxide, ammonia, and formaldehyde is investigated. The ice evolution during the warming has been monitored by IR spectroscopy. The formation of hexamethylenetetramine (HMT) and polymethylenimine (PMI) are observed in the organic refractory residue left after ice sublimation. A better understanding of this result is realized with the study of another ice mixture containing methylenimine (a precursor of HMT) with carbon dioxide and ammonia. It appears that carbamic acid, a reaction product of carbon dioxide and ammonia, plays the role of catalyst, allowing the reactions toward HMT and PMI formation. This is the first time that such complex organic molecules (HMT, PMI) are produced from the warming (without VUV photolysis or irradiation with energetic particles) of abundant molecules observed in interstellar ices (H{sub 2}O, NH{sub 3}, CO{sub 2}, H{sub 2}CO). This result strengthens the importance of thermal reactions in the ices’ evolution. HMT and PMI, likely components of interstellar ices, should be searched for in the pristine objects of our solar system, such as comets and carbonaceous chondrites.

CARBON DIOXIDE INFLUENCE ON THE THERMAL FORMATION OF COMPLEX ORGANIC MOLECULES IN INTERSTELLAR ICE ANALOGS

International Nuclear Information System (INIS)

Vinogradoff, V.; Fray, N.; Bouilloud, M.; Cottin, H.; Duvernay, F.; Chiavassa, T.

2015-01-01

Interstellar ices are submitted to energetic processes (thermal, UV, and cosmic-ray radiations) producing complex organic molecules. Laboratory experiments aim to reproduce the evolution of interstellar ices to better understand the chemical changes leading to the reaction, formation, and desorption of molecules. In this context, the thermal evolution of an interstellar ice analogue composed of water, carbon dioxide, ammonia, and formaldehyde is investigated. The ice evolution during the warming has been monitored by IR spectroscopy. The formation of hexamethylenetetramine (HMT) and polymethylenimine (PMI) are observed in the organic refractory residue left after ice sublimation. A better understanding of this result is realized with the study of another ice mixture containing methylenimine (a precursor of HMT) with carbon dioxide and ammonia. It appears that carbamic acid, a reaction product of carbon dioxide and ammonia, plays the role of catalyst, allowing the reactions toward HMT and PMI formation. This is the first time that such complex organic molecules (HMT, PMI) are produced from the warming (without VUV photolysis or irradiation with energetic particles) of abundant molecules observed in interstellar ices (H 2 O, NH 3 , CO 2 , H 2 CO). This result strengthens the importance of thermal reactions in the ices’ evolution. HMT and PMI, likely components of interstellar ices, should be searched for in the pristine objects of our solar system, such as comets and carbonaceous chondrites

Complex organic molecules toward low-mass and high-mass star forming regions

Science.gov (United States)

Favre, C.; Ceccarelli, C.; Lefloch, B.; Bergin, E.; Carvajal, M.; Brouillet, N.; Despois, D.; Jørgensen, J.; Kleiner, I.

2016-12-01

One of the most important questions in molecular astrophysics is how, when, and where complex organic molecules, COMs (≥ 6 atoms) are formed. In the Interstellar-Earth connection context, could this have a bearing on the origin of life on Earth? Formation mechanisms of COMs, which include potentially prebiotic molecules, are still debated and may include grain-mantle and/or gas-phase chemistry. Understanding the mechanisms that lead to the interstellar molecular complexification, along with the involved physicochemical processes, is mandatory to answer the above questions. In that context, active researches are ongoing in theory, laboratory experiment, chemical modeling and observations. Thanks to recent progress in radioastronomy instrumentation for both single-dish and millimeter array (e.g. Herschel, NOEMA, ALMA), new results have been obtained. I will review some notable results on the detection of COMs, including prebiotic molecules, towards star forming regions.

Isotope-selective high-order interferometry with large organic molecules in free fall

Science.gov (United States)

Rodewald, Jonas; Dörre, Nadine; Grimaldi, Andrea; Geyer, Philipp; Felix, Lukas; Mayor, Marcel; Shayeghi, Armin; Arndt, Markus

2018-03-01

Interferometry in the time domain has proven valuable for matter-wave based measurements. This concept has recently been generalized to cold molecular clusters using short-pulse standing light waves which realized photo-depletion gratings, arranged in a time-domain Talbot–Lau interferometer (OTIMA). Here we extend this idea further to large organic molecules and demonstrate a new scheme to scan the emerging molecular interferogram in position space. The capability of analyzing different isotopes of the same monomer under identical conditions opens perspectives for studying the interference fringe shift as a function of time in gravitational free fall. The universality of OTIMA interferometry allows one to handle a large variety of particles. In our present work, quasi-continuous laser evaporation allows transferring fragile organic molecules into the gas phase, covering more than an order of magnitude in mass between 614 amu and 6509 amu, i.e. 300% more massive than in previous OTIMA experiments. For all masses, we find about 30% fringe visibility.

On structure of some laminated crystals with organic molecules

International Nuclear Information System (INIS)

Volodina, G.F.; Ivanova, V.Ya.; Malinovskij, T.I.

1982-01-01

A survey is made of papers dealing with intercalation of organic molecules into crystals of dihalcogenides of some transition metals (TaS 2 , TiS 2 , NbS 2 , ZrS 2 , TaSe 2 ), variation of their structure and physical properties. Among the used intercalates ammonia, pyridine, aniline and other aromatic amines proved to be most satisfactory from the viewpoint of reaction rate and product stability. A possibility is discussed of intercalation into PbI 2 and CdI 2 crystals that are of the same structural type as dihalcogenides

Acenes, Heteroacenes and Analogous Molecules for Organic Photovoltaic and Field Effect Transistor Applications

Science.gov (United States)

Granger, Devin Benjamin

Polycyclic aromatic hydrocarbons composed of benzenoid rings fused in a linear fashion comprise the class of compounds known as acenes. The structures containing three to six ring fusions are brightly colored and possess band gaps and charge transport efficiencies sufficient for semiconductor applications. These molecules have been investigated throughout the past several decades to assess their optoelectronic properties. The absorption, emission and charge transport properties of this series of molecules has been studied extensively to elucidate structure-property relationships. A wide variety of analogous molecules, incorporating heterocycles in place of benzenoid rings, demonstrate similar properties to the parent compounds and have likewise been investigated. Functionalization of acene compounds by placement of groups around the molecule affects the way in which molecules interact in the solid state, in addition to the energetics of the molecule. The use of electron donating or electron withdrawing groups affects the frontier molecular orbitals and thus affects the optical and electronic gaps of the molecules. The use of bulky side groups such as alkylsilylethynyl groups allows for crystal engineering of molecular aggregates, and changing the volume and dimensions of the alkylsilyl groups affects the intermolecular interactions and thus changes the packing motif. In chapter 2, a series of tetracene and pentacene molecules with strongly electron withdrawing groups is described. The investigation focuses on the change in energetics of the frontier molecular orbitals between the base acene and the nitrile and dicyanovinyl derivatives as well as the differences between the pentacene and tetracene molecules. The differences in close packing motifs through use of bulky alkylsilylethynyl groups is also discussed in relation to electron acceptor material design and bulk heterojunction organic photovoltaic characteristics. Chapter 3 focuses on molecular acceptor and

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules.

Science.gov (United States)

Jacquemin, Denis; Wathelet, Valérie; Perpète, Eric A; Adamo, Carlo

2009-09-08

Extensive Time-Dependent Density Functional Theory (TD-DFT) calculations have been carried out in order to obtain a statistically meaningful analysis of the merits of a large number of functionals. To reach this goal, a very extended set of molecules (∼500 compounds, >700 excited states) covering a broad range of (bio)organic molecules and dyes have been investigated. Likewise, 29 functionals including LDA, GGA, meta-GGA, global hybrids, and long-range-corrected hybrids have been considered. Comparisons with both theoretical references and experimental measurements have been carried out. On average, the functionals providing the best match with reference data are, one the one hand, global hybrids containing between 22% and 25% of exact exchange (X3LYP, B98, PBE0, and mPW1PW91) and, on the other hand, a long-range-corrected hybrid with a less-rapidly increasing HF ratio, namely LC-ωPBE(20). Pure functionals tend to be less consistent, whereas functionals incorporating a larger fraction of exact exchange tend to underestimate significantly the transition energies. For most treated cases, the M05 and CAM-B3LYP schemes deliver fairly small deviations but do not outperform standard hybrids such as X3LYP or PBE0, at least within the vertical approximation. With the optimal functionals, one obtains mean absolute deviations smaller than 0.25 eV, though the errors significantly depend on the subset of molecules or states considered. As an illustration, PBE0 and LC-ωPBE(20) provide a mean absolute error of only 0.14 eV for the 228 states related to neutral organic dyes but are completely off target for cyanine-like derivatives. On the basis of comparisons with theoretical estimates, it also turned out that CC2 and TD-DFT errors are of the same order of magnitude, once the above-mentioned hybrids are selected.

Indirect rapid prototyping of sol-gel hybrid glass scaffolds for bone regeneration - Effects of organic crosslinker valence, content and molecular weight on mechanical properties.

Science.gov (United States)

Hendrikx, Stephan; Kascholke, Christian; Flath, Tobias; Schumann, Dirk; Gressenbuch, Mathias; Schulze, F Peter; Hacker, Michael C; Schulz-Siegmund, Michaela

2016-04-15

We present a series of organic/inorganic hybrid sol-gel derived glasses, made from a tetraethoxysilane-derived silica sol (100% SiO2) and oligovalent organic crosslinkers functionalized with 3-isocyanatopropyltriethoxysilane. The material was susceptible to heat sterilization. The hybrids were processed into pore-interconnected scaffolds by an indirect rapid prototyping method, described here for the first time for sol-gel glass materials. A large panel of polyethylene oxide-derived 2- to 4-armed crosslinkers of molecular weights ranging between 170 and 8000Da were incorporated and their effect on scaffold mechanical properties was investigated. By multiple linear regression, 'organic content' and the 'content of ethylene oxide units in the hybrid' were identified as the main factors that determined compressive strength and modulus, respectively. In general, 3- and 4-armed crosslinkers performed better than linear molecules. Compression tests and cell culture experiments with osteoblast-like SaOS-2 cells showed that macroporous scaffolds can be produced with compressive strengths of up to 33±2MPa and with a pore structure that allows cells to grow deep into the scaffolds and form mineral deposits. Compressive moduli between 27±7MPa and 568±98MPa were obtained depending on the hybrid composition and problems associated with the inherent brittleness of sol-gel glass materials could be overcome. SaOS-2 cells showed cytocompatibility on hybrid glass scaffolds and mineral accumulation started as early as day 7. On day 14, we also found mineral accumulation on control hybrid glass scaffolds without cells, indicating a positive effect of the hybrid glass on mineral accumulation. We produced a hybrid sol-gel glass material with significantly improved mechanical properties towards an application in bone regeneration and processed the material into macroporous scaffolds of controlled architecture by indirect rapid prototyping. We were able to produce macroporous materials

Retention of U(VI) onto silica in presence of model organic molecules

International Nuclear Information System (INIS)

Pham, T.T.H.; Mercier-Bion, F.; Drot, R.; Lagarde, G.; Simoni, E.; Lambert, J.

2008-01-01

It is well-known that the organic matter influences the retention of ions onto mineral surfaces. However, the major part of concerned studies implies humic substances and complex solids. Another approach for identifying the sorption mechanisms is possible by studying simpler solids than those present in natural medium. So, silica is chosen as mineral surface because of its abundance in soils and of the presence of Si-O groups in clayey minerals. Uranium (VI) is selected as cation. Simple organic molecules like acetic (one carboxylic group) and oxalic (two carboxylic functions) acids are considered as models of the natural organic matter for understanding their role in the retention of U(VI) onto powders and slides of silica. Binary (organics/silica, U(VI)/silica) and ternary systems (organics/silica/U(VI)) are studied by complementary approaches. Sorption edges as function of pH are obtained by liquid scintillation methods and capillary electrophoresis. Different spectroscopic techniques are used to deduce the interactions between the organic matter and U(VI) sorbed onto the silica whose: Time-Resolved Laser induced Fluorescence Spectroscopy (TRLFS), X-ray Photoelectron Spectroscopy (XPS), Nuclear Microprobe Analysis (NMA). The results of the effect of these model organic molecules onto the U(VI) retention showed a good agreement between the different techniques. Concerning the acetic acid, there are not differences in the sorption percentages of uranyl (see the figure). All these results indicate that the uranyl-acetate complexes stay in the aqueous solution rather than sorbing onto the silica. On the contrary, oxalic acid influences the sorption of U(VI) onto the silica surface. The sorption percentage of U(VI) in the ternary system (oxalic acid/silica/U(VI)) is lower than the binary system (U(VI)/silica) (see the figure). So, the presence of oxalic acid decreases the sorption of U(VI) onto the silica surface. (authors)

On the SIMS Ionization Probability of Organic Molecules.

Science.gov (United States)

Popczun, Nicholas J; Breuer, Lars; Wucher, Andreas; Winograd, Nicholas

2017-06-01

The prospect of improved secondary ion yields for secondary ion mass spectrometry (SIMS) experiments drives innovation of new primary ion sources, instrumentation, and post-ionization techniques. The largest factor affecting secondary ion efficiency is believed to be the poor ionization probability (α + ) of sputtered material, a value rarely measured directly, but estimated to be in some cases as low as 10 -5 . Our lab has developed a method for the direct determination of α + in a SIMS experiment using laser post-ionization (LPI) to detect neutral molecular species in the sputtered plume for an organic compound. Here, we apply this method to coronene (C 24 H 12 ), a polyaromatic hydrocarbon that exhibits strong molecular signal during gas-phase photoionization. A two-dimensional spatial distribution of sputtered neutral molecules is measured and presented. It is shown that the ionization probability of molecular coronene desorbed from a clean film under bombardment with 40 keV C 60 cluster projectiles is of the order of 10 -3 , with some remaining uncertainty arising from laser-induced fragmentation and possible differences in the emission velocity distributions of neutral and ionized molecules. In general, this work establishes a method to estimate the ionization efficiency of molecular species sputtered during a single bombardment event. Graphical Abstract GRAPHICAL ABSTRACT TEXT HERE] -->.

Structure of the Buried Metal-Molecule Interface in Organic Thin Film Devices

DEFF Research Database (Denmark)

Hansen, Christian Rein; Sørensen, Thomas Just; Glyvradal, Magni

2009-01-01

By use of specular X-ray reflectivity (XR) the structure of a metal-covered organic thin film device is measured with angstrom resolution. The model system is a Langmuir-Blodgett (LB) film, sandwiched between a silicon substrate and a top electrode consisting of 25 Å titanium and 100 Å aluminum....... By comparison of XR data for the five-layer Pb2+ arachidate LB film before and after vapor deposition of the Ti/Al top electrode, a detailed account of the structural damage to the organic film at the buried metal-molecule interface is obtained. We find that the organized structure of the two topmost LB layers...

Single-molecule force-conductance spectroscopy of hydrogen-bonded complexes

DEFF Research Database (Denmark)

Pirrotta, Alessandro; De Vico, Luca; Solomon, Gemma C.

2017-01-01

to inform about molecular recognition events at the single-molecule limit. For this, we consider the force-conductance characteristics of a prototypical class of hydrogen bonded bimolecular complexes sandwiched between gold electrodes. The complexes consist of derivatives of a barbituric acid and a Hamilton...... is mechanically manipulated. The implication is that force and conductance provide complementary information about the evolution of molecules in junctions that can be used to interrogate basic structure-transport relations at the single-molecule limit....

Cometary delivery of organic molecules to the early earth

Science.gov (United States)

Chyba, Christopher F.; Thomas, Paul J.; Sagan, Carl; Brookshaw, Leigh

1990-01-01

It has long been speculated that earth accreted prebiotic organic molecules important for the origins of life from impacts of carbonaceous asteroids and comets during the period of heavy bombardment 4.5 x 10 to the 9th to 3.8 x 10 to the 9th years ago. A comprehensive treatment of comet-asteroid interaction with the atmosphere, surface impact, and resulting organic pyrolysis demonstrates that organics will not survive impacts at velocities greater than about 10 kilometers per second and that even comets and asteroids as small as 100 meters in radius cannot be aerobraked to below this velocity in 1-bar atmospheres. However, for plausible dense (10-bar carbon dioxide) early atmospheres, it is found that 4.5 x 10 to the 9th years ago earth was accreting intact cometary organics at a rate of at least about 10 to the 6th to 10 to the 7th kilograms per year, a flux that thereafter declined with a half-life of about 10 to the 8th years. These results may be put in context by comparison with terrestrial oceanic and total biomasses, about 3 x 10 to the 12th kilograms and about 6 x 10 to the 14th kilograms, respectively.

Late stage crystallization and healing during spin-coating enhance carrier transport in small-molecule organic semiconductors

KAUST Repository

Chou, Kang Wei; Khan, Hadayat Ullah; Niazi, Muhammad Rizwan; Yan, Buyi; Li, Ruipeng; Payne, Marcia M.; Anthony, John Edward; Smilgies, Detlef Matthias; Amassian, Aram

2014-01-01

Spin-coating is currently the most widely used solution processing method in organic electronics. Here, we report, for the first time, a direct investigation of the formation process of the small-molecule organic semiconductor (OSC) 6,13-bis

Atomic-Resolution Transmission Electron Microscopic Movies for Study of Organic Molecules, Assemblies, and Reactions: The First 10 Years of Development.

Science.gov (United States)

Nakamura, Eiichi

2017-06-20

A molecule is a quantum mechanical entity. "Watching motions and reactions of a molecule with our eyes" has therefore been a dream of chemists for a century. This dream has come true with the aid of the movies of atomic-resolution transmission electron microscopic (AR-TEM) molecular images through real-time observation of dynamic motions of single organic molecules (denoted hereafter as single-molecule atomic-resolution real-time (SMART) TEM imaging). Since 2007, we have reported movies of a variety of single organic molecules, organometallic molecules, and their assemblies, which are rotating, stretching, and reacting. Like movies in the theater, the atomic-resolution molecular movies provide us information on the 3-D structures of the molecules and also their time evolution. The success of the SMART-TEM imaging crucially depends on the development of "chemical fishhooks" with which fish (organic molecules) in solution can be captured on a single-walled carbon nanotube (CNT, serving as a "fishing rod"). The captured molecules are connected to a slowly vibrating CNT, and their motions are displayed on a monitor in real time. A "fishing line" connecting the fish and the rod may be a σ-bond, a van der Waals force, or other weak connections. Here, the molecule/CNT system behaves as a coupled oscillator, where the low-frequency anisotropic vibration of the CNT is transmitted to the molecules via the weak chemical connections that act as an energy filter. Interpretation of the observed motions of the molecules at atomic resolution needs us to consider the quantum mechanical nature of electrons as well as bond rotation, letting us deviate from the conventional statistical world of chemistry. What new horizons can we explore? We have so far carried out conformational studies of individual molecules, assigning anti or gauche conformations to each C-C bond in conformers that we saw. We can also determine the structures of van der Waals assemblies of organic molecules

Bonding and vibrational dynamics of a large π-conjugated molecule on a metal surface

International Nuclear Information System (INIS)

Temirov, R; Soubatch, S; Lassise, A; Tautz, F S

2008-01-01

The interplay between the substrate bonding of a large π-conjugated semiconductor molecule and the dynamical properties of the metal-organic interface is studied, employing the prototypical PTCDA/Ag(111) monolayer as an example. Both the coupling of molecular vibrations to the electron-hole-pair continuum of the metal surface and the inelastic scattering of tunnelling electrons by the molecular vibrations on their passage through the molecule are considered. The results of both types of experiment are consistent with the findings of measurements which probe the geometric and electronic structure of the adsorbate-substrate complex directly; generally speaking, they can be understood in the framework of standard theories for the electron-vibron coupling. While the experiments reported here in fact provide additional qualitative insights into the substrate bonding of our π-conjugated model molecule, their detailed quantitative understanding would require a full calculation of the dynamical interface properties, which is currently not available

Searching for Bio-Precursors and Complex Organic Molecules in Space using the GBT

Science.gov (United States)

Cordiner, M.; Charnley, S.; Kisiel, Z.

2012-01-01

Using the latest microwave receiver technology, large organic molecules with abundances as low as approx. 10(exp -11) times that of molecular hydrogen are detectable in cold interstellar clouds via their rotational emission line spectra. We report new observations to search for complex molecules, including molecules of possible pre-biotic importance, using the newly-commissioned Kband focal plane array (KFPA) of the NRAO Robert C. Byrd Green Bank Telescope. Spectra are presented of the dense molecular cloud TMC-1, showing strict upper limits on the level of emission from nitrogen-bearing rings pyrimidine, quinoline and iso-quinoline, carbon-chain oxides C60, C70, HC60 and HC70, and the carbon-chain anion C4H-. The typical RMS brightness temperature noise levels we achieved are approx. 1 mK at around 20 GHz.

Hydrophilicity and Microsolvation of an Organic Molecule Resolved on the Sub-molecular Level by Scanning Tunneling Microscopy.

Science.gov (United States)

Lucht, Karsten; Loose, Dirk; Ruschmeier, Maximilian; Strotkötter, Valerie; Dyker, Gerald; Morgenstern, Karina

2018-01-26

Low-temperature scanning tunneling microscopy was used to follow the formation of a solvation shell around an adsorbed functionalized azo dye from the attachment of the first water molecule to a fully solvated molecule. Specific functional groups bind initially one water molecule each, which act as anchor points for additional water molecules. Further water attachment occurs in areas close to these functional groups even when the functional groups themselves are already saturated. In contrast, water molecules surround the hydrophobic parts of the molecule only when the two-dimensional solvation shell closes around them. This study thus traces hydrophilic and hydrophobic properties of an organic molecule down to a sub-molecular length scale. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Crystal chemistry of uranyl carboxylate coordination networks obtained in the presence of organic amine molecules

Energy Technology Data Exchange (ETDEWEB)

Mihalcea, Ionut; Henry, Natacha; Loiseau, Thierry [Unite de Catalyse et Chimie du Solide (UCCS) - UMR CNRS 8181, Universite de Lille Nord de France, USTL-ENSCL, Villeneuve d' Ascq (France)

2014-03-15

Three uranyl isophthalates (1,3-bdc) and two uranyl pyromellitates (btec) of coordination-polymer type were hydrothermally synthesized (200 C for 24 h) in the presence of different amine-based molecules [1,3-diaminopropane (dap) or dimethylamine (dma) originating from the in situ decomposition of N,N-dimethylformamide]. (UO{sub 2}){sub 2}(OH){sub 2}(H{sub 2}O)(1,3-bdc).H{sub 2}O (1) is composed of inorganic tetranuclear cores, which are linked to each other through the isophthalato ligand to generate infinite neutral ribbons, which are intercalated by free H{sub 2}O molecules. The compounds (UO{sub 2}){sub 1.5}(H{sub 2}O)(1,3-bdc){sub 2}.0.5H{sub 2}dap.1.5H{sub 2}O (2) and UO{sub 2}(1,3-bdc){sub 1.5}.0.5H{sub 2}dap.2H{sub 2}O (3) consist of discrete uranyl-centered hexagonal bipyramids connected to each other by a ditopic linker to form a single-layer network for 2 or a double-layer network for 3. The protonated diamine molecules are located between the uranyl-organic sheets and balance the negative charge of the layered sub-networks. The phase (UO{sub 2}){sub 2}O(btec).2Hdma.H{sub 2}O (4) presents a 2D structure built up from tetranuclear units, which consist of two central sevenfold coordinated uranium centers and two peripheral eightfold coordinated uranium centers. The connection of the resulting tetramers through the pyromellitate molecules generates an anionic layerlike structure, in which the protonated dimethylammonium species are inserted. The compound UO{sub 2}(btec).2Hdma (5) is also a lamellar coordination polymer, which contains isolated eightfold coordinated uranium cations linked through pyromellitate molecules and intercalated by protonated dimethylammonium species. In both phases 4 and 5, the btec linker has non-bonded carboxyl oxygen atoms, which preferentially interact with the protonated amine molecules through a hydrogen-bond network. The different illustrations show the structural diversity of uranyl-organic coordination polymers with organic

Selective adsorption and release of cationic organic dye molecules on mesoporous borosilicates

International Nuclear Information System (INIS)

Paul, Manidipa; Pal, Nabanita; Bhaumik, Asim

2012-01-01

Mesoporous materials can play a pivotal role as a host material for delivery application to a specific part of a system. In this work we explore the selective adsorption and release of cationic organic dye molecules such as safranine T (ST) and malachite green (MG) on mesoporous borosilicate materials. The mesoporous silica SBA-15 and borosilicate materials (MBS) were prepared using non-ionic surfactant Pluronic P123 as template via evaporation induced self-assembly (EISA) method. After template removal the materials show high surface areas and in some cases ordered mesopores of dimensions ca. 6–7 nm. High surface area, mesoporosity and the presence of heteroatom (boron) help this mesoporous borosilicate material to adsorb high amount of cationic dye molecules at its surface from the respective aqueous solutions. Furthermore, the mesoporous borosilicate samples containing higher percentage adsorbed dyes show excellent release of ST or MG dye in simulated body fluid (SBF) solution at physiological pH = 7.4 and temperature 310 K. The adsorption and release efficiency of mesoporous borosilicate samples are compared with reference boron-free mesoporous pure silica material to understand the nature of adsorbate–adsorbent interaction at the surfaces. - Graphical abstract: Highly ordered 2D-hexagonal mesoporous borosilicate materials have been synthesized by using Pluronic P123 as template. The materials show very good adsorption and release of organic cationic dye molecules under physiological conditions. Highlights: ► Highly ordered 2D-hexagonal mesoporous borosilicate. ► Nonionic Pluoronic P123 templated mesoporous material. ► Adsorption of organic dyes at the mesopore surface. ► Controlled release of dyes under physiological pH and temperature. ► Release of safranine T (ST) and malachite green (MG) dyes in simulated body fluids.

The Effects of Perchlorate and its Precursors on Organic Molecules under Simulated Mars Conditions

Science.gov (United States)

Carrier, B. L.; Beegle, L. W.; Bhartia, R.; Abbey, W. J.

2016-12-01

Perchlorate (ClO4-) was first detected on Mars by the Phoenix Lander in 2008 [1] and has subsequently been detected by Curiosity in Gale Crater [2], in Mars meteorite EETA79001 [3], and has been proposed as a possible explanation for results obtained by Viking [4]. Perchlorate has also been shown to be formed under current Mars conditions via the oxidation of mineral chlorides, further supporting the theory that perchlorate is present globally on Mars [5]. The discovery of perchlorate on Mars has raised important questions about its effects on the survival and detection of organic molecules. Although it has been shown that pyrolysis in the presence of perchlorate results in the alteration or destruction of organic molecules [2, 4], few studies have been conducted on the potential effects of perchlorate and its precursors on organic molecules prior to analysis. Perchlorate is typically inert under Mars temperatures and pressures, but it has been shown to decompose to form reactive oxychlorine species such as chlorite (ClO2-), hypochlorite (ClO-) and chlorine dioxide (ClO2) when exposed to Mars conditions including ionizing radiation [6]. The oxidation of chloride to perchlorate also results in the formation of reactive oxychlorine species such as chlorate (ClO3-) [5]. Here we investigate the effects of perchlorate and its oxychlorine precursors on organic molecules. Experiments are performed in a Mars Simulation Chamber (MSC) capable of reproducing the temperature, pressure, atmospheric composition and UV flux found on Mars. Soil simulants are prepared consisting of Mojave Mars Simulant (MMS) [7] and each organic, as well as varying concentrations of perchlorate and/or chloride salts, and exposed in the MSC. Subsequent to exposure in the MSC samples are leached and the leachate analyzed by HPLC and LC-MS to determine the degree of degradation of the original organic and the identity of any potential decomposition products formed by oxidation or chlorination

Application of terahertz spectroscopy for characterization of biologically active organic molecules in natural environment

Science.gov (United States)

Karaliūnas, Mindaugas; Jakštas, Vytautas; Nasser, Kinan E.; Venckevičius, Rimvydas; Urbanowicz, Andrzej; Kašalynas, Irmantas; Valušis, Gintaras

2016-09-01

In this work, a comparative research of biologically active organic molecules in its natural environment using the terahertz (THz) time domain spectroscopy (TDS) and Fourier transform spectroscopy (FTS) systems is carried out. Absorption coefficient and refractive index of Nicotiana tabacum L. leaves containing nicotine, Cannabis sativa L. leaves containing tetrahydrocannabinol, and Humulu lupulus L. leaves containing α-acids, active organic molecules that obtain in natural environment, were measured in broad frequency range from 0.1 to 13 THz at room temperature. In the spectra of absorption coefficient the features were found to be unique for N. tabacum, C. sativa and H. lupulus. Moreover, those features can be exploited for identification of C. sativa sex and N. tabacum origin. The refractive index can be also used to characterize different species.

Expert systems for structure elucidation of organic molecules by spectral methods

International Nuclear Information System (INIS)

Elyashberg, Mikhail E

1999-01-01

The state-of-the-art of the investigations aimed at creating expert systems for establishing the structure of organic molecules from IR, 1 H and 13 C NMR spectra is analysed. Computer methods used for identification of molecular fragments, generation of their structure and spectra prediction are considered. Principles of the creation of modern expert systems and general strategy of solving structural problems are discussed. The bibliography includes 174 references.

Predicting Complex Organic Molecule Emission from TW Hya

Science.gov (United States)

Vissapragada, Shreyas; Walsh, Catherine

2017-01-01

The Atacama Large Millimeter/submillimeter Array (ALMA) has significantly increased our ability to observe the rich chemical inventory of star and planet formation. ALMA has recently been used to detect CH3OH (methanol) and CH3CN (methyl cyanide) in protoplanetary disks; these molecules may be vital indicators of the complex organic ice reservoir in the comet-forming zone. We have constructed a physiochemical model of TW Hya, a well-studied protoplanetary disk, to explore the different formation mechanisms of complex ices. By running our model through a radiative transfer code and convolving with beam sizes appropriate for ALMA, we have obtained synthetic observations of methanol and methyl cyanide. Here, we compare and comment on these synthetic observations, and provide astrochemical justification for their spatial distributions.

Functionalization of nanoparticle titanium dioxide with different bifunctional organic molecules and trimers of transition compounds for obtaining new materials

International Nuclear Information System (INIS)

Rivera Martinez, Maria Cinthya

2012-01-01

Functionalization of titanium dioxide in nanoporous anatase phase is investigated for obtaining new nanomaterials. Functionalizations were performed using two heating methods: the conventional of refluxing heating method and microwave irradiation with bifunctional organic molecules is used to study how to anchor molecules and the change in the wettability of the material. Besides, reactions with organic molecules were performed as the derived from nanoproxene. The growth layer by layer is performed using the bifunctional molecules previous for the immobilization of cobalt trimers. Functionalized molecules were characterized by infrared spectroscopy, X-ray diffraction, contact angle, scanning electron microscopy, x-ray elemental analysis, plasma atomic emission spectroscopy coupled inductively, x-ray photoelectron spectroscopy and thermogravimetric analysis. This type of functionalizations on nanoporous titanium dioxide could potentially improve optical sensitivity and activity of this nanomaterial in the visible region. (author) [es

Near-unity mass accommodation coefficient of organic molecules of varying structure.

Science.gov (United States)

Julin, Jan; Winkler, Paul M; Donahue, Neil M; Wagner, Paul E; Riipinen, Ilona

2014-10-21

Atmospheric aerosol particles have a significant effect on global climate, air quality, and consequently human health. Condensation of organic vapors is a key process in the growth of nanometer-sized particles to climate relevant sizes. This growth is very sensitive to the mass accommodation coefficient α, a quantity describing the vapor uptake ability of the particles, but knowledge on α of atmospheric organics is lacking. In this work, we have determined α for four organic molecules with diverse structural properties: adipic acid, succinic acid, naphthalene, and nonane. The coefficients are studied using molecular dynamics simulations, complemented with expansion chamber measurements. Our results are consistent with α = 1 (indicating nearly perfect accommodation), regardless of the molecular structural properties, the phase state of the bulk condensed phase, or surface curvature. The results highlight the need for experimental techniques capable of resolving the internal structure of nanoparticles to better constrain the accommodation of atmospheric organics.

Functionalized Self-Assembled InAs/GaAs Quantum-Dot Structures Hybridized with Organic Molecules

DEFF Research Database (Denmark)

Chen, Miaoxiang Max; Kobashi, K.; Chen, B.

2010-01-01

Low-dimensional III-V semiconductors have many advantages over other semiconductors; however, they are not particularly stable under physiological conditions. Hybridizing biocompatible organic molecules with advanced optical and electronic semiconductor devices based on quantum dots (QDs...

Dynamic Control of Synaptic Adhesion and Organizing Molecules in Synaptic Plasticity

Energy Technology Data Exchange (ETDEWEB)

Rudenko, Gabby (Texas-MED)

2017-01-01

Synapses play a critical role in establishing and maintaining neural circuits, permitting targeted information transfer throughout the brain. A large portfolio of synaptic adhesion/organizing molecules (SAMs) exists in the mammalian brain involved in synapse development and maintenance. SAMs bind protein partners, formingtrans-complexes spanning the synaptic cleft orcis-complexes attached to the same synaptic membrane. SAMs play key roles in cell adhesion and in organizing protein interaction networks; they can also provide mechanisms of recognition, generate scaffolds onto which partners can dock, and likely take part in signaling processes as well. SAMs are regulated through a portfolio of different mechanisms that affect their protein levels, precise localization, stability, and the availability of their partners at synapses. Interaction of SAMs with their partners can further be strengthened or weakened through alternative splicing, competing protein partners, ectodomain shedding, or astrocytically secreted factors. Given that numerous SAMs appear altered by synaptic activity, in vivo, these molecules may be used to dynamically scale up or scale down synaptic communication. Many SAMs, including neurexins, neuroligins, cadherins, and contactins, are now implicated in neuropsychiatric and neurodevelopmental diseases, such as autism spectrum disorder, schizophrenia, and bipolar disorder and studying their molecular mechanisms holds promise for developing novel therapeutics.

Metal-organic and supramolecular architectures based on mechanically interlocked molecules

Science.gov (United States)

Fernando, Isurika Rosini

The focus of this work is on mechanically interlocked molecules (MIMs), which have unusual physicochemical and mechanical properties with potential applications in nano-scale/molecular devices and high strength materials. Rotaxanes, for example, consist of an axle-like molecule threaded through a wheel-like molecule, with bulky groups at the two ends of the axle preventing the wheel from dissociating. The position of the wheel along the axle can be switched in a controllable and reversible manner by applying external stimuli, a feature that might lead to the next generation of computers. Molecularly woven materials (MWMs), another example of molecules with mechanically interlocked features, are predicted to be unprecedentedly strong while being lightweight and flexible. With the ultimate goal of achieving control over the functioning of molecular devices in the solid state, a variety of pseudorotaxane building blocks were prepared and characterized, including a novel, rare blue-colored motif. The temperature-dependent assembly/disassembly of pseudorotaxanes was exploited for the construction of single-wavelength colorimetric temperature sensors over a 100 °C window. Pseudorotaxanes based on aromatic crown ether wheels and disubstituted 4,4'-bipyridinium axles were converted into rotaxanes upon binding to metal complexes (zinc, cadmium, mercury, copper, cobalt), and the formation of ordered crystalline arrays was studied in the solid state. The columnar organization of pseudorotaxanes by Hg2X6 2-- complexes (X = Cl, Br, I), leading to unprecedented dichroic (blue/red) rotaxane crystals, was demonstrated for the first time. From the crystal structures studied it became apparent that negatively charged metal complexes are needed for successful assembly with the positively charged pseudorotaxane units. To be able to use the more common, positively charged metal ions for rotaxane framework construction, neutral and negatively charged pseudorotaxanes were synthesized

Nanoscale contacts to organic molecules based on layered semiconductor substrates

Energy Technology Data Exchange (ETDEWEB)

Strobel, Sebastian

2009-06-15

This work reports on the integration of organic molecules as nanoelectronic device units on semiconductor substrates. Two novel preparation methods for sub-10-nm separated metal electrodes are presented using current microelectronics process technology. The first method utilises AlGaAs/GaAs heterostructures grown by molecular beam epitaxy (MBE) as mold to create planar metal electrodes employing a newly developed, high resolution nanotransfer printing (nTP) process. The second method uses commercially available Silicon-on-Insulator (SOI) substrates as base material for the fabrication of nanogap electrode devices. This sandwich-like material stack consists of a silicon substrate, a thin silicon oxide layer, and a capping silicon layer on top. Electronic transport measurements verified their excellent electrical properties at liquid helium temperatures. Specifically tailored nanogap devices featured an electrode insulation in the GW range even up to room temperature as well as within aqueous electrolyte solution. Finally, the well defined layer architecture facilitated the fabrication of electrodes with gap separations below-10-nm to be directly bridged by molecules. Approximately 12-nm-long conjugated molecules with extended -electron system were assembled onto the devices from solution. A large conductance gap was observed with a steep increase in current at a bias voltage of V{sub T}{approx}{+-}1.5 V. Theoretical calculations based on density functional theory and non-equilibrium Green's function formalism confirmed the measured non-linear IV-characteristics qualitatively and lead to the conclusion that the conductance gap mainly originates from the oxygen containing linker. Temperature dependent investigations of the conductance indicated a hopping charge transport mechanism through the central part of the molecule for bias voltages near but below V{sub T}. (orig.)

PREX-1979: Modeling the first ever prototype of a new generation of ...

African Journals Online (AJOL)

PREX-1979: Modeling the first ever prototype of a new generation of microbicides for preventing HIV ... African Journal of Biotechnology ... it is possible to stably impregnate the center of surfactant/detergent molecule with a natural product.

Van Der Waals Heterostructures between Small Organic Molecules and Layered Substrates

Directory of Open Access Journals (Sweden)

Han Huang

2016-09-01

Full Text Available Two dimensional atomic crystals, like grapheme (G and molybdenum disulfide (MoS2, exhibit great interest in electronic and optoelectronic applications. The excellent physical properties, such as transparency, semiconductivity, and flexibility, make them compatible with current organic electronics. Here, we review recent progress in the understanding of the interfaces of van der Waals (vdW heterostructures between small organic molecules (pentacene, copper phthalocyanine (CuPc, perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA, and dioctylbenzothienobenzothiophene (C8-BTBT and layered substrates (G, MoS2 and hexagonal boron nitride (h-BN. The influences of the underlying layered substrates on the molecular arrangement, electronic and vibrational properties will be addressed.

Effect of deuteration on the vibrational spectra of organic molecules

International Nuclear Information System (INIS)

Billes, Ferenc; Endredi, Henrietta; Varady, Balazs

2001-01-01

The stable isotope substitution of organic compounds deforms their vibrational spectra. The modifications of the spectra appear as band shifts and changes in intensities and shapes of the bands. The magnitude of the effect depends on the ratio of the masses of the new and old isotopes and on the atom active position. According to these mentioned reasons large effects can be observed only if hydrogen atoms are substituted. With the effect of the substitution we dealt already in a former lecture. In this lecture we concentrate on the effect of the change of hydrogen to deuterium. We investigate the changes both experimentally and theoretically. There are two possibilities: - the hydrogen atom is in an active position, its interaction with the environment is strong, either it can dissociate or move on the skeleton of the molecule (tautomerism, resonance) and it can build hydrogen bond, (e.g. it is connected to nitrogen and oxygen atoms); - the hydrogen atom is in an indifferent position in the molecule, its interaction with the environment is weak (e.g. it joins carbon atom). When building the hydrogen bond besides the hydrogen donors also acceptors exist, namely, oxygen and nitrogen atoms having non-bonded electron pairs. When comparing the experimental and theoretical (calculated) effects of this type of isotope changes one must take into account that the calculations refer to the isolated molecule while the experimental spectra characterize the compound. The hydrogen bond is a very strong intermolecular interaction and produces tremendous changes in the infrared spectrum of the molecule in comparison to the imagined theoretical spectrum of the molecule. Some bands disappear, appear, or shift and deform drastically. The H/D change diminishes these effects. Of course, these changes entail the shift of several bands. The Raman spectrum is less sensitive to the large dipole moment changes therefore the deuteration effect is there less dramatic. Deuteration of hydrogen

Lifetimes of organic photovoltaics: Design and synthesis of single oligomer molecules in order to study chemical degradation mechanisms

DEFF Research Database (Denmark)

Alstrup, J.; Norrman, K.; Jørgensen, M.

2006-01-01

Degradation mechanisms in organic and polymer photovoltaics are addressed through the study of an organic photovoltaic molecule based on a single phenylene-vinylene-type oligomer molecule. The synthesis of such a model compound with different end-groups is presented that allows for assignment...... of degradation products from different parts of the molecule. Photovoltaic devices with and without C(60) have been prepared and their characteristics under AM1.5 conditions are reported. The degradation of the active phenylene-vinylene compound in darkness and after 20h of illumination were investigated using...... a mass spectrometric technique (time-of-flight secondary ion mass spectrometry) allowing elucidation of the oxidative degradation pathways. (c) 2006 Elsevier B.V. All rights reserved....

"Molecules-in-Medicine": Peer-Evaluated Presentations in a Fast-Paced Organic Chemistry Course for Medical Students

Science.gov (United States)

Kadnikova, Ekaterina N.

2013-01-01

To accentuate the importance of organic chemistry in development of contemporary pharmaceuticals, a three-week unit entitled "Molecules-in-Medicine" was included in the curriculum of a comprehensive one-semester four-credit organic chemistry course. After a lecture on medicinal chemistry concepts and pharmaceutical practices, students…

The fabrication of small molecule organic light-emitting diode pixels by laser-induced forward transfer

Science.gov (United States)

Shaw-Stewart, J. R. H.; Mattle, T.; Lippert, T. K.; Nagel, M.; Nüesch, F. A.; Wokaun, A.

2013-01-01

Laser-induced forward transfer (LIFT) is a versatile organic light-emitting diode (OLED) pixel deposition process, but has hitherto been applied exclusively to polymeric materials. Here, a modified LIFT process has been used to fabricate small molecule Alq3 organic light-emitting diodes (SMOLEDs). Small molecule thin films are considerably more mechanically brittle than polymeric thin films, which posed significant challenges for LIFT of these materials. The LIFT process presented here uses a polymeric dynamic release layer, a reduced environmental pressure, and a well-defined receiver-donor gap. The Alq3 pixels demonstrate good morphology and functionality, even when compared to conventionally fabricated OLEDs. The Alq3 SMOLED pixel performances show a significant amount of fluence dependence, not observed with polymerical OLED pixels made in previous studies. A layer of tetrabutyl ammonium hydroxide has been deposited on top of the aluminium cathode, as part of the donor substrate, to improve electron injection to the Alq3, by over 600%. These results demonstrate that this variant of LIFT is applicable for the deposition of functional small molecule OLEDs as well as polymeric OLEDs.

Encapsulation of polymer photovoltaic prototypes

DEFF Research Database (Denmark)

Krebs, Frederik C

2006-01-01

A simple and efficient method for the encapsulation of polymer and organic photovoltaic prototypes is presented. The method employs device preparation on glass substrates with subsequent sealing using glass fiber reinforced thermosetting epoxy (prepreg) against a back plate. The method allows...

Intercalation of organic molecules into SnS{sub 2} single crystals

Energy Technology Data Exchange (ETDEWEB)

Toh, M.L.; Tan, K.J.; Wei, F.X.; Zhang, K.K.; Jiang, H. [School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Ave., Singapore 639798 (Singapore); Kloc, C., E-mail: ckloc@ntu.edu.sg [School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Ave., Singapore 639798 (Singapore)

2013-02-15

SnS{sub 2} is a layered semiconductor with a van der Waals gap separating the covalently bonded layers. In this study, post-synthesis intercalation of donor organic amine molecules, such as ethylenediamine (en), into tin disulfide and secondary intercalation of p-phenylenediamine (PPD) and 1, 5-naphthalenediamine (NDA) into SnS{sub 2e}n have been verified with X-ray diffraction. PPD and NDA did not intercalate directly even during prolonged annealing but replaced en readily if en was already present in the van der Waals gap. The c-lattice dilation is proportional to the intercalant size. Unit cell lattices of intercalated products were determined from the positions of the X-ray diffraction peaks. Optical images taken during the intercalation showed that intercalation progressed from the periphery towards the interior of the crystal. TEM diffraction patterns in the [0 0 1] direction of SnS{sub 2} after intercalation revealed defects and stacking mismatches among the SnS{sub 2} layers caused by the intercalation. UV-Vis absorption studies showed a red shift in the band edge of the SnS{sub 2} material after intercalation. The band edge was 2.2 eV for pristine SnS{sub 2}; after intercalation with en or PPD, the absorbance spectra band edges shifted to approximately 0.7 eV or 0.5 eV, respectively. - Graphical Abstract: SnS{sub 2} single crystals were intercalated with organic amine molecules such as ethylenediamine, phenylenediamine and naphthalenediamine. Absorption studies showed red shift of band edge after intercalation, which was consistent with optical observations. X-ray diffraction indicated lattice dilation in the c-lattice of SnS{sub 2} after intercalation. Highlights: Black-Right-Pointing-Pointer Organic molecules intercalated inhomogenously between covalently bonded SnS{sub 2} layers. Black-Right-Pointing-Pointer Ethylenediamine (en) intercalate directly into SnS{sub 2}. Black-Right-Pointing-Pointer Phenylenediamine (PPD) and naphthalenediamine (NDA) can be

Bottom-up self-organization in supramolecular soft matter principles and prototypical examples of recent advances

CERN Document Server

Parisi, Jürgen

2015-01-01

This book presents the general concepts of self-organized spatio-temporal ordering processes. These concepts are demonstrated via prototypical examples of recent advances in materials science. Particular emphasis is on nanoscale soft matter in physics, chemistry, biology and biomedicine. The questions addressed embrace a broad spectrum of complex nonlinear phenomena, ranging from self-assembling near the thermodynamical equilibrium to dissipative structure formation far from equilibrium. Their mutual interplay gives rise to increasing degrees of hierarchical order. Analogues are pointed out, differences characterized and efforts are made to reveal common features in the mechanistic description of those phenomena.  .

Designing small molecule polyaromatic p- and n-type semiconductor materials for organic electronics

KAUST Repository

Collis, Gavin E.

2015-12-22

By combining computational aided design with synthetic chemistry, we are able to identify core 2D polyaromatic small molecule templates with the necessary optoelectronic properties for p- and n-type materials. By judicious selection of the functional groups, we can tune the physical properties of the material making them amenable to solution and vacuum deposition. In addition to solubility, we observe that the functional group can influence the thin film molecular packing. By developing structure-property relationships (SPRs) for these families of compounds we observe that some compounds are better suited for use in organic solar cells, while others, varying only slightly in structure, are favoured in organic field effect transistor devices. We also find that the processing conditions can have a dramatic impact on molecular packing (i.e. 1D vs 2D polymorphism) and charge mobility; this has implications for material and device long term stability. We have developed small molecule p- and n-type materials for organic solar cells with efficiencies exceeding 2%. Subtle variations in the functional groups of these materials produces p- and ntype materials with mobilities higher than 0.3 cm2/Vs. We are also interested in using our SPR approach to develop materials for sensor and bioelectronic applications.

Triplet--Triplet Absorption Spectra of Organic Molecules in Condensed Phases

International Nuclear Information System (INIS)

Carmichael, I.; Hug, G.L.

1986-01-01

We present a compilation of spectral parameters associated with triplet--triplet absorption of organic molecules in condensed media. The wavelengths of maximum absorbance and the corresponding extinction coefficients, where known, have been critically evaluated. Other data, for example, lifetimes, energies and energy transfer rates, relevant to the triplet states of these molecules are included by way of comments but have not been subjected to a similar scrutiny. Work in the gas phase has been omitted, as have theoretical studies. We provide an introduction to triplet state processes in solution and solids, developing the conceptual background and offering an historical perspective on the detection and measurement of triplet state absorption. Techniques employed to populate the triplet state are reviewed and the various approaches to the estimation of the extinction coefficient of triplet--triplet absorption are critically discussed. A statistical analysis of the available data is presented and recommendations for a hierarchical choice of extinction coefficients are made. Data collection is expected to be complete through the end of 1984. Compound name, molecular formula and author indexes are appended

Investigating organic molecules responsible of auxin-like activity of humic acid fraction extracted from vermicompost

Energy Technology Data Exchange (ETDEWEB)

Scaglia, Barbara, E-mail: barbara.scaglia@unimi.it [Gruppo Ricicla Labs – DiSAA, Università degli Studi di Milano, Via Celoria 2 (Italy); Nunes, Ramom Rachide; Rezende, Maria Olímpia Oliveira [Laboratório de Química Ambiental, Universidade de São Paulo, Instituto de Química de São Carlos, Avenida Trabalhador São Carlense, 400, São Carlos (Brazil); Tambone, Fulvia [Gruppo Ricicla Labs – DiSAA, Università degli Studi di Milano, Via Celoria 2 (Italy); Adani, Fabrizio, E-mail: fabrizio.adani@unimi.it [Gruppo Ricicla Labs – DiSAA, Università degli Studi di Milano, Via Celoria 2 (Italy)

2016-08-15

This work studied the auxin-like activity of humic acids (HA) obtained from vermicomposts produced using leather wastes plus cattle dung at different maturation stages (fresh, stable and mature). Bioassays were performed by testing HA concentrations in the range of 100–6000 mg carbon L{sup −1}. {sup 13}C CPMAS-NMR and GC–MS instrumental methods were used to assess the effect of biological processes and starting organic mixtures on HA composition. Not all HAs showed IAA-like activity and in general, IAA-like activity increased with the length of the vermicomposting process. The presence of leather wastes was not necessary to produce the auxin-like activity of HA, since HA extracted from a mix of cattle manure and sawdust, where no leather waste was added, showed IAA-like activity as well. CPMAS {sup 13}CNMR revealed that HAs were similar independently of the mix used and that the humification process involved the increasing concentration of pre-existing alkali soluble fractions in the biomass. GC/MS allowed the identification of the molecules involved in IAA-like effects: carboxylic acids and amino acids. The concentration of active molecules, rather than their simple presence in HA, determined the bio-stimulating effect, and a good linear regression between auxin-like activity and active stimulating molecules concentration was found (R{sup 2} = − 0.85; p < 0.01, n = 6). - Highlights: • Vermicomposting converts waste into organic fertilizer. • Vermicomposts can have biostimulating effect for the presence of hormone-like molecules. • Auxine-like activity was associated to the vermicompost humic acid fraction (HA). • HA carboxylic acids and amino acids, were reported to act as auxin-like molecules. • A linear regression was found between molecules and auxin-like activity.

Nonlinear Transport in Organic Thin Film Transistors with Soluble Small Molecule Semiconductor.

Science.gov (United States)

Kim, Hyeok; Song, Dong-Seok; Kwon, Jin-Hyuk; Jung, Ji-Hoon; Kim, Do-Kyung; Kim, SeonMin; Kang, In Man; Park, Jonghoo; Tae, Heung-Sik; Battaglini, Nicolas; Lang, Philippe; Horowitz, Gilles; Bae, Jin-Hyuk

2016-03-01

Nonlinear transport is intensively explained through Poole-Frenkel (PF) transport mechanism in organic thin film transistors with solution-processed small molecules, which is, 6,13-bis(triisopropylsilylethynyl) (TIPS) pentacene. We outline a detailed electrical study that identifies the source to drain field dependent mobility. Devices with diverse channel lengths enable the extensive exhibition of field dependent mobility due to thermal activation of carriers among traps.

Vibronic coupling in ionized organic molecules: structural distortions and chemical reactions

International Nuclear Information System (INIS)

Williams, Ffrancon

2003-01-01

Ionized organic molecules (radical cations) in radiation chemistry are liable to undergo vibronic coupling whenever there is a relatively small energy gap (∼0.5-1.5 eV) between their ground and excited states. As a result of this mixing, the force constant for the symmetry-allowed vibrational mode that couples these states is lowered in the ground state of the radical cation so that deformation can take place more easily along this specific mode. This pseudo-Jahn-Teller effect can then result in a permanent structural distortion of the radical cation relative to the symmetry of the parent neutral molecule. It can also bring about an energetically favored pathway for a facile chemical rearrangement along a reaction coordinate defined by the coupling mode. Examples taken from matrix-isolation studies are used to illustrate these dramatic consequences of vibronic coupling in radical cations. Thus, the bicyclo[2.2.2]oct-2-ene and tetramethylurea radical cations are found to have twisted structures departing from the C 2v symmetry of their parent molecules, while the oxirane and bicyclo[1.1.1]pentane radical cations undergo ring-opening rearrangements along reaction coordinates that correspond to the deformational modes predicted by the pseudo-Jahn-Teller effect

Probing into hybrid organic-molecule and InAs quantum-dots nanosystem with multistacked dots-in-a-well units

DEFF Research Database (Denmark)

Chen, Miaoxiang Max; Kobashi, Kazufumi

2012-01-01

Hybridizing air-stable organic-molecules with advanced III-V semiconductor quantum-dots (QDs) structures can be utilized to create a new generation of biochemical sensing devices. In order to enhance their optical performances, the active regions in these QDs structures commonly consist of multis......Hybridizing air-stable organic-molecules with advanced III-V semiconductor quantum-dots (QDs) structures can be utilized to create a new generation of biochemical sensing devices. In order to enhance their optical performances, the active regions in these QDs structures commonly consist...

Vibrational emission analysis of the CN molecules in laser-induced breakdown spectroscopy of organic compounds

Energy Technology Data Exchange (ETDEWEB)

Fernández-Bravo, Ángel; Delgado, Tomás; Lucena, Patricia; Laserna, J. Javier, E-mail: laserna@uma.es

2013-11-01

Laser-induced breakdown spectroscopy (LIBS) of organic materials is based on the analysis of atomic and ionic emission lines and on a few molecular bands, the most important being the CN violet system and the C{sub 2} Swan system. This paper is focused in molecular emission of LIBS plasmas based on the CN (B{sup 2}Σ–X{sup 2}Σ) band, one of the strongest emissions appearing in all carbon materials when analyzed in air atmosphere. An analysis of this band with sufficient spectral resolution provides a great deal of information on the molecule, which has revealed that valuable information can be obtained from the plume chemistry and dynamics affecting the excitation mechanisms of the molecules. The vibrational emission of this molecular band has been investigated to establish the dependence of this emission on the molecular structure of the materials. The paper shows that excitation/emission phenomena of molecular species observed in the plume depend strongly on the time interval selected and on the irradiance deposited on the sample surface. Precise time resolved LIBS measurements are needed for the observation of distinctive CN emission. For the organic compounds studied, larger differences in the behavior of the vibrational emission occur at early stages after plasma ignition. Since molecular emission is generally more complex than that involving atomic emission, local plasma conditions as well as plume chemistry may induce changes in vibrational emission of molecules. As a consequence, alterations in the distribution of the emissions occur in terms of relative intensities, being sensitive to the molecular structure of every single material. - Highlights: • Vibrational emission of CN species in laser-induced plasmas has been investigated. • Distribution of vibrational emission of CN has been found to be time dependent. • Laser irradiance affects the vibrational distribution of the CN molecules. • Plume chemistry controls the excitation mechanisms of CN

Theoretical Investigations Regarding Single Molecules

DEFF Research Database (Denmark)

Pedersen, Kim Georg Lind

Neoclassical Valence Bond Theory, Quantum Transport, Quantum Interference, Kondo Effect, and Electron Pumping. Trap a single organic molecule between two electrodes and apply a bias voltage across this "molecular junction". When electrons pass through the molecule, the different electron paths can...... interfere destructively or constructively. Destructive interference effects in electron transport could potentially improve thermo-electrics, organic logic circuits and energy harvesting. We have investigated destructive interference in off-resonant transport through organic molecules, and have found a set...

The cell adhesion molecule Fasciclin2 regulates brush border length and organization in Drosophila renal tubules

DEFF Research Database (Denmark)

Halberg, Kenneth Agerlin; Rainey, Stephanie M.; Veland, Iben Rønn

2016-01-01

Multicellular organisms rely on cell adhesion molecules to coordinate cell-cell interactions, and to provide navigational cues during tissue formation. In Drosophila, Fasciclin 2 (Fas2) has been intensively studied due to its role in nervous system development and maintenance; yet, Fas2 is most...... role for this well-known cell adhesion molecule, and propose that Fas2-mediated intermicrovillar homophilic adhesion complexes help stabilize the brush border....

A potentiometric titration method for the crystallization of drug-like organic molecules.

Science.gov (United States)

Du-Cuny, Lei; Huwyler, Jörg; Fischer, Holger; Kansy, Manfred

2007-09-05

It is generally accepted, that crystalline solids representing a low energy polymorph should be selected for development of oral dosage forms. As a consequence, efficient and robust procedures are needed at an early stage during drug discovery to prepare crystals from drug-like organic molecules. In contrast to the use of supersaturated solutions, we present a potentiometric crystallization procedure where saturated solutions are prepared in a controlled manner by pH-titration. Crystallization is carried out under defined conditions using the sample concentration and experimental pK(a) values as input parameters. Crystals of high quality were obtained for 11 drugs selected to demonstrate the efficiency and applicability of the new method. Technical improvements are suggested to overcome practical limitations and to enhance the possibility of obtaining crystals from molecules in their uncharged form.

Formation of highly oxygenated organic molecules from aromatic compounds

Science.gov (United States)

Molteni, Ugo; Bianchi, Federico; Klein, Felix; El Haddad, Imad; Frege, Carla; Rossi, Michel J.; Dommen, Josef; Baltensperger, Urs

2018-02-01

Anthropogenic volatile organic compounds (AVOCs) often dominate the urban atmosphere and consist to a large degree of aromatic hydrocarbons (ArHCs), such as benzene, toluene, xylenes, and trimethylbenzenes, e.g., from the handling and combustion of fuels. These compounds are important precursors for the formation of secondary organic aerosol. Here we show that the oxidation of aromatics with OH leads to a subsequent autoxidation chain reaction forming highly oxygenated molecules (HOMs) with an O : C ratio of up to 1.09. This is exemplified for five single-ring ArHCs (benzene, toluene, o-/m-/p-xylene, mesitylene (1,3,5-trimethylbenzene) and ethylbenzene), as well as two conjugated polycyclic ArHCs (naphthalene and biphenyl). We report the elemental composition of the HOMs and show the differences in the oxidation patterns of these ArHCs. A potential pathway for the formation of these HOMs from aromatics is presented and discussed. We hypothesize that AVOCs may contribute substantially to new particle formation events that have been detected in urban areas.

Formation of highly oxygenated organic molecules from aromatic compounds

Directory of Open Access Journals (Sweden)

U. Molteni

2018-02-01

Full Text Available Anthropogenic volatile organic compounds (AVOCs often dominate the urban atmosphere and consist to a large degree of aromatic hydrocarbons (ArHCs, such as benzene, toluene, xylenes, and trimethylbenzenes, e.g., from the handling and combustion of fuels. These compounds are important precursors for the formation of secondary organic aerosol. Here we show that the oxidation of aromatics with OH leads to a subsequent autoxidation chain reaction forming highly oxygenated molecules (HOMs with an O : C ratio of up to 1.09. This is exemplified for five single-ring ArHCs (benzene, toluene, o-/m-/p-xylene, mesitylene (1,3,5-trimethylbenzene and ethylbenzene, as well as two conjugated polycyclic ArHCs (naphthalene and biphenyl. We report the elemental composition of the HOMs and show the differences in the oxidation patterns of these ArHCs. A potential pathway for the formation of these HOMs from aromatics is presented and discussed. We hypothesize that AVOCs may contribute substantially to new particle formation events that have been detected in urban areas.

Architectures of prototypes and architectural prototyping

DEFF Research Database (Denmark)

Hansen, Klaus Marius; Christensen, Michael; Sandvad, Elmer

1998-01-01

together as a team, but developed a prototype that more than fulfilled the expectations of the shipping company. The prototype should: - complete the first major phase within 10 weeks, - be highly vertical illustrating future work practice, - continuously live up to new requirements from prototyping......This paper reports from experience obtained through development of a prototype of a global customer service system in a project involving a large shipping company and a university research group. The research group had no previous knowledge of the complex business of shipping and had never worked...... sessions with users, - evolve over a long period of time to contain more functionality - allow for 6-7 developers working intensively in parallel. Explicit focus on the software architecture and letting the architecture evolve with the prototype played a major role in resolving these conflicting...

Labelled molecules, modern research implements

International Nuclear Information System (INIS)

Pichat, L.; Langourieux, Y.

1974-01-01

Details of the synthesis of carbon 14- and tritium-labelled molecules are examined. Although the methods used are those of classical organic chemistry the preparation of carbon 14-labelled molecules differs in some respects, most noticeably in the use of 14 CO 2 which requires very special handling techniques. For the tritium labelling of organic molecules the methods are somewhat different, very often involving exchange reactions. The following are described in turn: the so-called Wilzbach exchange method; exchange by catalysis in solution; catalytic hydrogenation with tritium; reductions with borotritides. Some applications of labelled molecules in organic chemistry, biochemistry and pharmacology are listed [fr

Prototype of a computerized scale for the active search for potential organ donors.

Science.gov (United States)

Ludwig, Érika Fernanda Dos Santos Bezerra; Pereira, Marta Cristiane Alves; Martinez, Yolanda Dora Évora; Mendes, Karina Dal Sasso; Rossaneis, Mariana Angela

2017-09-12

to develop a prototype of a computerized scale for the active search for potential organ and tissue donors. methodological study, with the analysis of 377 electronic medical records of patients who died due to encephalic death or cardiorespiratory arrest in the intensive care units of a tertiary hospital. Among the deaths due to cardiorespiratory arrest, the study aimed to identify factors indicating underreported encephalic death cases. The Acute Physiology and Chronic Health Evaluation II and Sepsis Related Organ Failure Assessment severity indexes were applied in the protocols. Based on this, a scale was built and sent to five experts for assessment of the scale content, and subsequently, it was computerized by using a prototyping model. 34 underreported encephalic death cases were identified in the medical records of patients with cardiorespiratory arrest. Statistically significant differences were found in the Wilcoxon test between the scores of hospital admissions in the intensive care unit and the opening of the encephalic death protocol for both severity indexes. the prototype was effective for identifying potential organ donors, as well as for the identification of the degree of organ dysfunction in patients with encephalic death. desenvolver protótipo de escala informatizada para busca ativa de potenciais doadores de órgãos e tecidos. pesquisa metodológica, com análise de 377 prontuários eletrônicos de pacientes que evoluíram a óbito, por morte encefálica, ou parada cardiorrespiratória, nas unidades de terapia intensiva de hospital terciário. Nos óbitos por parada cardiorrespiratória, buscou-se identificar fatores que indicassem subnotificação de morte encefálica. Nos protocolos, foram aplicados os índices de gravidade Acute Physiology and Chronic Health Evaluation II e Sepsis Related Organ Failure Assessment. A partir disso, construiu-se a escala que foi encaminhada a cinco especialistas, para avaliação de conteúdo, e, posteriormente

Biotin conjugated organic molecules and proteins for cancer therapy: A review.

Science.gov (United States)

Maiti, Santanu; Paira, Priyankar

2018-02-10

The main transporter for biotin is sodium dependent multivitamin transporter (SMVT), which is overexpressed in various aggressive cancer cell lines such as ovarian (OV 2008, ID8), leukemia (L1210FR), mastocytoma (P815), colon (Colo-26), breast (4T1, JC, MMT06056), renal (RENCA, RD0995), and lung (M109) cancer cell lines. Furthermore, its overexpression was found higher to that of folate receptor. Therefore, biotin demand in the rapidly growing tumors is higher than normal tissues. Several biotin conjugated organic molecules has been reported here for selective delivery of the drug in cancer cell. Biotin conjugated molecules are showing higher fold of cytotoxicity in biotin positive cancer cell lines than the normal cell. Nanoparticles and polymer surface modified drugs and biotin mediated cancer theranostic strategy was highlighted in this review. The cytotoxicity and selectivity of the drug in cancer cells has enhanced after biotin conjugation. Copyright © 2018 Elsevier Masson SAS. All rights reserved.

Cyclodextrin-supported organic matrix for application of MALDI-MS for forensics. Soft-ionization to obtain protonated molecules of low molecular weight compounds

International Nuclear Information System (INIS)

Yonezawa, Tetsu; Asano, Takashi; Fujino, Tatsuya; Nishihara, Hiroshi

2013-01-01

Highlights: ► MALDI-MS applications for drug identification in forensic science is investigated. ► Cyclodextrin-supported organic matrices strongly suppress the obstacle peaks of organic matrix compounds. ► Cyclodextrin-supported organic matrices also suppress the alkali adducted molecule peaks. ► Sugar units of cyclodextrins work for this specific features. - Abstract: A mass measurement technique for detecting low-molecular-weight drugs with a cyclodextrin-supported organic matrix was investigated. By using cyclodextrin-supported 2,4,6-trihydroxyacetophenone (THAP), the matrix-related peaks of drugs were suppressed. The peaks of protonated molecules of the sample and THAP were mainly observed, and small fragments were detected in a few cases. Despite the Na + and K + peaks were observed in the spectrum, Na + or K + adduct sample molecules were undetected, owing to the sugar units of cyclodextrin. The advantages of MALDI-MS with cyclodextrin-supported matrices as an analytical tool for forensic samples are discussed. The suppression of alkali adducted molecules and desorption process are also discussed

Rethink! prototyping transdisciplinary concepts of prototyping

CERN Document Server

Nagy, Emilia; Stark, Rainer

2016-01-01

In this book, the authors describe the findings derived from interaction and cooperation between scientific actors employing diverse practices. They reflect on distinct prototyping concepts and examine the transformation of development culture in their fusion to hybrid approaches and solutions. The products of tomorrow are going to be multifunctional, interactive systems – and already are to some degree today. Collaboration across multiple disciplines is the only way to grasp their complexity in design concepts. This underscores the importance of reconsidering the prototyping process for the development of these systems, particularly in transdisciplinary research teams. “Rethinking Prototyping – new hybrid concepts for prototyping” was a transdisciplinary project that took up this challenge. The aim of this programmatic rethinking was to come up with a general concept of prototyping by combining innovative prototyping concepts, which had been researched and developed in three sub-projects: “Hybrid P...

Matrix effect on hydrogen-atom tunneling of organic molecules in cryogenic solids

International Nuclear Information System (INIS)

Ichikawa, Tsuneki

2000-01-01

Although the tunneling of atoms through potential energy barriers separating the reactant and reaction systems is not paid much attention in organic reactions, this plays an important role in reactions including the transfer of light atoms. Atomic tunneling is especially important for chemical reactions at low temperatures, since the thermal activation of reactant systems is very slow process in comparison with the tunneling. One of the typical reactions of atomic tunneling is hydrogen-atom abstraction from alkanes in cryogenic solids exposed to high-energy radiation. Irradiation of alkane molecules causes the homolytic cleavage of C-H bonds, which results in the pairwise formation of free hydrogen atoms and organic free radicals. Since the activation energies for the abstraction of hydrogen atoms from alkane molecules by free hydrogen atoms are higher than 5 kcal/mol, the lifetime of free hydrogen atoms at 77 K is estimated from the Arrhenius equation of k=vexp(-E a /RT) to be longer than 10 hrs. However, except for solid methane, free hydrogen atoms immediately convert to alkyl radicals even at 4.2 K by hydrogen-atom tunneling from alkane molecules to the free hydrogen atoms. The rate of hydrogen atom tunneling does not necessary increase with decreasing activation energy or the peak height of the potential energy barrier preventing the tunneling. Although the activation energy is the lowest at the tertiary carbon of alkanes, hydrogen atom tunneling from branched alkanes with tertiary carbon at the antepenultimate position of the carbon skeleton is the fastest at the secondary penultimate carbon. Based on our experimental results, we have proposed that the peculiarity of the hydrogen-atom abstraction in cryogenic solids comes from the steric hindrance by matrix molecules to the deformation of alkane molecules from the initial sp 3 to the final sp 2 configurations. The steric hindrance causes the increase of the height of the potential energy barrier for the

Employing exciton transfer molecules to increase the lifetime of phosphorescent red organic light emitting diodes

Science.gov (United States)

Lindla, Florian; Boesing, Manuel; van Gemmern, Philipp; Bertram, Dietrich; Keiper, Dietmar; Heuken, Michael; Kalisch, Holger; Jansen, Rolf H.

2011-04-01

The lifetime of phosphorescent red organic light emitting diodes (OLEDs) is investigated employing either N,N'-diphenyl-N,N'-bis(1-naphthylphenyl)-1,1'-biphenyl-4,4'-diamine (NPB), TMM117, or 4,4',4″-tris(N-carbazolyl)-triphenylamine (TCTA) as hole-conducting host material (mixed with an electron conductor). All OLED (organic vapor phase deposition-processed) show similar efficiencies around 30 lm/W but strongly different lifetimes. Quickly degrading OLED based on TCTA can be stabilized by doping exciton transfer molecules [tris-(phenyl-pyridyl)-Ir (Ir(ppy)3)] to the emission layer. At a current density of 50 mA/cm2 (12 800 cd/m2), a lifetime of 387 h can be achieved. Employing exciton transfer molecules is suggested to prevent the degradation of the red emission layer in phosphorescent white OLED.

On the nucleation and initial film growth of rod-like organic molecules

Science.gov (United States)

Winkler, Adolf

2016-10-01

In this article, some fundamental topics related to the initial steps of organic film growth are reviewed. General conclusions will be drawn based on experimental results obtained for the film formation of oligophenylene and pentacene molecules on gold and mica substrates. Thin films were prepared via physical vapor deposition under ultrahigh-vacuum conditions and characterized in-situ mainly by thermal desorption spectroscopy, and ex-situ by X-ray diffraction and atomic force microscopy. In this short review article the following topics will be discussed: What are the necessary conditions to form island-like films which are either composed of flat-lying or of standing molecules? Does a wetting layer exist below and in between the islands? What is the reason behind the occasionally observed bimodal island size distribution? Can one describe the nucleation process with the diffusion-limited aggregation model? Do the impinging molecules directly adsorb on the surface or rather via a hot-precursor state? Finally, it will be described how the critical island size can be determined by an independent measurement of the deposition rate dependence of the island density and the capture-zone distribution via a universal relationship.

Carbon-13 nuclear magnetic resonance of strained organic molecules: III estimates of steric effects

International Nuclear Information System (INIS)

Seidl, P.R.; Leal, K.Z.; Costa, V.E.U.; Rio Grande do Sul Univ., Porto Alegre

1985-01-01

A study of cyclic organic molecules using carbon-13 NMR spectroscopy is analysed. The preparation of compounds and the use of norbornyl compounds as a basis for chemical shifts, bicyclic, tricyclic and tetracyclic derivatives are compared. Relevant distances, angles and non-bonded interactions are shown. (M.J.C.) [pt

Single-Molecule Nanomagnets

Science.gov (United States)

Friedman, Jonathan R.; Sarachik, Myriam P.

2010-04-01

Single-molecule magnets straddle the classical and quantum mechanical worlds, displaying many fascinating phenomena. They may have important technological applications in information storage and quantum computation. We review the physical properties of two prototypical molecular nanomagnets, Mn12-acetate and Fe8: Each behaves as a rigid, spin-10 object and exhibits tunneling between up and down directions. As temperature is lowered, the spin-reversal process evolves from thermal activation to pure quantum tunneling. At low temperatures, magnetic avalanches occur in which the magnetization of an entire sample rapidly reverses. We discuss the important role that symmetry-breaking fields play in driving tunneling and in producing Berry-phase interference. Recent experimental advances indicate that quantum coherence can be maintained on timescales sufficient to allow a meaningful number of quantum computing operations to be performed. Efforts are under way to create monolayers and to address and manipulate individual molecules.

Diffusion as a function of guest molecule length and functionalization in flexible metal–organic frameworks

KAUST Repository

Zheng, B.; Wang, L. L.; Du, L.; Pan, Y.; Lai, Zhiping; Huang, Kuo-Wei; Du, H. L.

2016-01-01

Understanding guest diffusion in nanoporous host-guest systems is crucial in the efficient design of metal-organic frameworks (MOFs) for chemical separation and drug delivery applications. In this work, we investigated the effect of molecule length on the diffusion rate in the zeolitic imidazolate framework 8 (ZIF-8), trying to find a simple and straightforward variable to characterize the complicated guest diffusion. We found that, counter-intuitively, long guest molecules can diffuse as quickly as short molecules; the diffusion coefficient of ethyl acetate for example is of the same order of magnitude as ethane and ethanol, as excludes the existence of a simple relationship between molecule length and diffusion rate. This phenomenon is explained by a study of the contributions of intra- and inter-cage movement to overall transport. Steric confinement limits the degrees of freedom of long guest molecules, shortening their residence time and increasing the efficiency of radial diffusion. In contrast, shorter molecules meander within MOF cages, reducing transport. Furthermore, the energy barrier of inter-cage transport also does not exhibit a simple dependence on a guest molecule length, attributing to the effect of the type of functional group on diffusion. Guests over varying lengths were investigated by using theoretical methods, revealing that the guest diffusion in ZIF-8 depends on the number of contiguous carbon atoms in a molecule, rather than its overall length. Thus, we proposed simple criteria to predict arbitrary guest molecule diffusivity in ZIF-8 without time-consuming experimentation. © 2016 The Royal Society of Chemistry.

Diffusion as a function of guest molecule length and functionalization in flexible metal–organic frameworks

KAUST Repository

Zheng, B.

2016-05-11

Understanding guest diffusion in nanoporous host-guest systems is crucial in the efficient design of metal-organic frameworks (MOFs) for chemical separation and drug delivery applications. In this work, we investigated the effect of molecule length on the diffusion rate in the zeolitic imidazolate framework 8 (ZIF-8), trying to find a simple and straightforward variable to characterize the complicated guest diffusion. We found that, counter-intuitively, long guest molecules can diffuse as quickly as short molecules; the diffusion coefficient of ethyl acetate for example is of the same order of magnitude as ethane and ethanol, as excludes the existence of a simple relationship between molecule length and diffusion rate. This phenomenon is explained by a study of the contributions of intra- and inter-cage movement to overall transport. Steric confinement limits the degrees of freedom of long guest molecules, shortening their residence time and increasing the efficiency of radial diffusion. In contrast, shorter molecules meander within MOF cages, reducing transport. Furthermore, the energy barrier of inter-cage transport also does not exhibit a simple dependence on a guest molecule length, attributing to the effect of the type of functional group on diffusion. Guests over varying lengths were investigated by using theoretical methods, revealing that the guest diffusion in ZIF-8 depends on the number of contiguous carbon atoms in a molecule, rather than its overall length. Thus, we proposed simple criteria to predict arbitrary guest molecule diffusivity in ZIF-8 without time-consuming experimentation. © 2016 The Royal Society of Chemistry.

Manipulating the dipole layer of polar organic molecules on metal surfaces via different charge-transfer channels

Science.gov (United States)

Lin, Meng-Kai; Nakayama, Yasuo; Zhuang, Ying-Jie; Wang, Chin-Yung; Pi, Tun-Wen; Ishii, Hisao; Tang, S.-J.

The key properties of organic films such as energy level alignment (ELA), work functions, and injection barriers are closely linked to this dipole layer. Using angle resolved photoemission spectroscopy (ARPES), we systemically investigate the coverage-dependent work functions and spectra line shapes of occupied molecular orbital states of a polar molecule, chloroaluminium phthalocyanine (ClAlPc), grown on Ag(111) to show that the orientations of the first ClAlPc layer can be manipulated via the molecule deposition rate and post annealing, causing ELA at organic-metal interface to differ for about 0.3 eV between Cl-up and Cl-down configuration. Moreover, by comparing the experimental results with the calculations based on both gas-phase model and realistic model of ClAlPc on Ag(111) , we evidence that the different orientations of ClAlPc dipole layers lead to different charge-transfer channels between ClAlPc and Ag, a key factor that controls the ELA at organic-metal interface.

Intracellular delivery of peptide nucleic acid and organic molecules using zeolite-L nanocrystals.

Science.gov (United States)

Bertucci, Alessandro; Lülf, Henning; Septiadi, Dedy; Manicardi, Alex; Corradini, Roberto; De Cola, Luisa

2014-11-01

The design and synthesis of smart nanomaterials can provide interesting potential applications for biomedical purposes from bioimaging to drug delivery. Manufacturing multifunctional systems in a way to carry bioactive molecules, like peptide nucleic acids able to recognize specific targets in living cells, represents an achievement towards the development of highly selective tools for both diagnosis and therapeutics. This work describes a very first example of the use of zeolite nanocrystals as multifunctional nanocarriers to deliver simultaneously PNA and organic molecules into living cells. Zeolite-L nanocrystals are functionalized by covalently attaching the PNA probes onto the surface, while the channel system is filled with fluorescent guest molecules. The cellular uptake of the PNA/Zeolite-L hybrid material is then significantly increased by coating the whole system with a thin layer of biodegradable poly-L-lysine. The delivery of DAPI as a model drug molecule, inserted into the zeolite pores, is also demonstrated to occur in the cells, proving the multifunctional ability of the system. Using this zeolite nanosystem carrying PNA probes designed to target specific RNA sequences of interest in living cells could open new possibilities for theranostic and gene therapy applications. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Partition Coefficients of Organic Molecules in Squalane and Water/Ethanol Mixtures by Molecular Dynamics Simulations

DEFF Research Database (Denmark)

Lundsgaard, Rasmus; Kontogeorgis, Georgios; Economou, Ioannis G.

2011-01-01

coefficient can be estimated for both a small hydrophilic and a hydrophobic organic molecules between squalane (used here to mimic low density poly ethylene) and water/ethanol solutes using thermodynamic integration to calculate the free energy of solvation. Molecular dynamics simulations are performed, using...... the GROMACS software, by slowly decoupling of firstly the electrostatic and then the Lennard–Jones interactions between molecules in the simulation box. These calculations depend very much on the choice of force field. Two force fields have been tested in this work, the TraPPE-UA (united-atom) and the OPLS...

Hyperthermal surface ionization mass spectrometry of organic molecules: monoterpenes

International Nuclear Information System (INIS)

Kishi, Hiroshi; Fujii, Toshihiro.

1997-01-01

This paper describes an experimental study on the influence of kinetic energy of fast monoterpene molecules on the surface ionization efficiency and on the mass spectral patterns, using rhenium oxide (ReO 2 ) surface. Molecular kinetic energy, given to the molecules through the acceleration in the seeded supersonic molecular beam, ranged from 1 to 10 eV. Hyperthermal surface ionization mass spectra (HSIMS) were taken for various incident kinetic energies and surface temperatures. The observed mass spectra were interpreted in a purely empirical way, by means of evidence from the previous investigations, and they were compared with conventional EI techniques and with the thermal energy surface ionization technique (SIOMS; Surface Ionization Organic Mass Spectrometry). Ionization efficiency (β) was also studied. Under hyperthermal surface ionization (HSI) conditions, many kinds of fragment ions, including quite abundant odd electron ions (OE +· ) are observed. HSIMS patterns of monoterpenes are different among 6-isomers, contrary to those of SIOMS and EIMS, where very similar patterns for isomers are observed. HSIMS patterns are strongly dependent on the molecular kinetic energies. The surface temperature does not affect much the spectral patterns, but it controls the total amount of ion formation. We conclude from these mass spectral findings, HSI-mechanism contains an impulsive process of ion formation, followed by the fragmentation process as a results of the internal energies acquired through the collision processes. (author)

Tuning crystal polymorphs of a Π-extended tetrathiafulvalene-based cruciform molecule towards high-performance organic field-effect transistors

DEFF Research Database (Denmark)

Feng, Linlin; Dong, Huanli; Li, Qingyuan

2017-01-01

It is a common phenomenon for organic semiconductors to crystallize in two or more polymorphs, leading to various molecular packings and different charge transport properties. Therefore, it is a crucial issue of tuning molecular crystal polymorphs (i.e., adjusting the same molecule with different......)-based cruciform molecule, named as IF-TTF. The charge carrier mobility of the α-phase IF-TTF crystals was more than one order of magnitude higher than that of β-phase crystals, suggesting the importance of reasonably tuning molecular packing in solid state for the improvement of charge transport in organic...... semiconductors...

A beam test of prototype time projection chamber using micro ...

Indian Academy of Sciences (India)

High Energy Accelerator Organization (KEK), Tsukuba 305-0801, Japan. E-mail: makoto.kobayashi.exp@kek.jp. Abstract. We conducted a series of beam tests of prototype TPCs for the international linear collider (ILC) experiment, equipped with an MWPC, a MicroMEGAS, or GEMs as a readout device. The prototype ...

Cyclodextrin-supported organic matrix for application of MALDI-MS for forensics. Soft-ionization to obtain protonated molecules of low molecular weight compounds

Energy Technology Data Exchange (ETDEWEB)

Yonezawa, Tetsu, E-mail: tetsu@eng.hokudai.ac.jp [Division of Materials Science and Engineering, Faculty of Engineering, Hokkaido University, Kita 13, Nishi 8, Kita-ku, Sapporo, Hokkaido 060-8628 (Japan); Department of Chemistry, School of Science, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan); Asano, Takashi [Division of Materials Science and Engineering, Faculty of Engineering, Hokkaido University, Kita 13, Nishi 8, Kita-ku, Sapporo, Hokkaido 060-8628 (Japan); Criminal Investigation Laboratory, Metropolitan Police Department, 2-1-1 Kasumigaseki, Chiyoda-ku, Tokyo 100-8929 (Japan); Fujino, Tatsuya [Department of Chemistry, Graduate School of Science and Engineering, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji, Tokyo 192-0397 (Japan); Nishihara, Hiroshi [Department of Chemistry, School of Science, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan)

2013-06-20

Highlights: ► MALDI-MS applications for drug identification in forensic science is investigated. ► Cyclodextrin-supported organic matrices strongly suppress the obstacle peaks of organic matrix compounds. ► Cyclodextrin-supported organic matrices also suppress the alkali adducted molecule peaks. ► Sugar units of cyclodextrins work for this specific features. - Abstract: A mass measurement technique for detecting low-molecular-weight drugs with a cyclodextrin-supported organic matrix was investigated. By using cyclodextrin-supported 2,4,6-trihydroxyacetophenone (THAP), the matrix-related peaks of drugs were suppressed. The peaks of protonated molecules of the sample and THAP were mainly observed, and small fragments were detected in a few cases. Despite the Na{sup +} and K{sup +} peaks were observed in the spectrum, Na{sup +} or K{sup +} adduct sample molecules were undetected, owing to the sugar units of cyclodextrin. The advantages of MALDI-MS with cyclodextrin-supported matrices as an analytical tool for forensic samples are discussed. The suppression of alkali adducted molecules and desorption process are also discussed.

Effect of nontronite smectite clay on the chemical evolution of several organic molecules under simulated Mars surface UV radiation conditions

Science.gov (United States)

Poch, Olivier; Dequaire, Tristan; Stalport, Fabien; Jaber, Maguy; Lambert, Jean-François; Szopa, Cyril; Coll, Patrice

2015-04-01

The search for organic carbon-containing molecules at the surface of Mars, as clues of past habitability or remnants of life, is a major scientific goal for Mars exploration. Several lines of evidence, including the detection of phyllosilicates, suggest that early Mars offered favorable conditions for long-term sustaining of water. As a consequence, we can assume that in those days, endogenous chemical processes, or even primitive life, may have produced organic matter on Mars. Moreover, exogenous delivery from small bodies or dust particles is likely to have brought fresh organic molecules to the surface of Mars up today. Organic matter is therefore expected to be present at the surface/subsurface of the planet. But the current environmental conditions at the surface - UV radiation, oxidants and energetic particles - generate physico-chemical processes that may affect organic molecules. On the other hand, on Earth, phyllosilicates are known to accumulate and preserve organic matter. But are phyllosilicates efficient at preserving organic molecules under the current environmental conditions at the surface of Mars? We have monitored the qualitative and quantitative evolutions of glycine, urea and adenine interacting with the Fe3+-smectite clay nontronite, one of the most abundant phyllosilicates present at the surface of Mars, under simulated Martian surface ultraviolet light (190-400 nm), mean temperature (218 ± 2 K) and pressure (6 ± 1 mbar) in a laboratory simulation setup. We have tested organic-rich samples which may be representative of the evaporation of a warm little pond of liquid water having concentrated organics on Mars. For each molecule, we have observed how the nontronite influences the quantum efficiency of its photodecomposition and the nature of its solid evolution products. The results reveal a pronounced photoprotective effect of nontronite on the evolution of glycine and adenine: their efficiencies of photodecomposition are reduced by a factor

A single-molecule diode

Science.gov (United States)

Elbing, Mark; Ochs, Rolf; Koentopp, Max; Fischer, Matthias; von Hänisch, Carsten; Weigend, Florian; Evers, Ferdinand; Weber, Heiko B.; Mayor, Marcel

2005-01-01

We have designed and synthesized a molecular rod that consists of two weakly coupled electronic π -systems with mutually shifted energy levels. The asymmetry thus implied manifests itself in a current–voltage characteristic with pronounced dependence on the sign of the bias voltage, which makes the molecule a prototype for a molecular diode. The individual molecules were immobilized by sulfur–gold bonds between both electrodes of a mechanically controlled break junction, and their electronic transport properties have been investigated. The results indeed show diode-like current–voltage characteristics. In contrast to that, control experiments with symmetric molecular rods consisting of two identical π -systems did not show significant asymmetries in the transport properties. To investigate the underlying transport mechanism, phenomenological arguments are combined with calculations based on density functional theory. The theoretical analysis suggests that the bias dependence of the polarizability of the molecule feeds back into the current leading to an asymmetric shape of the current–voltage characteristics, similar to the phenomena in a semiconductor diode. PMID:15956208

Double photoionisation spectra of molecules

CERN Document Server

Eland, John

2017-01-01

This book contains spectra of the doubly charged positive ions (dications) of some 75 molecules, including the major constituents of terrestrial and planetary atmospheres and prototypes of major chemical groups. It is intended to be a new resource for research in all areas of molecular spectroscopy involving high energy environments, both terrestrial and extra-terrestrial. All the spectra have been produced by photoionisation using laboratory lamps or synchrotron radiation and have been measured using the magnetic bottle time-of-flight technique by coincidence detection of correlated electron pairs. Full references to published work on the same species are given, though for several molecules these are the first published spectra. Double ionisation energies are listed and discussed in relation to the molecular electronic structure of the molecules. A full introduction to the field of molecular double ionisation is included and the mechanisms by which double photoionisation can occur are examined in detail. A p...

Effect of organic small-molecule hole injection materials on the performance of inverted organic solar cells

Science.gov (United States)

Li, Jie; Zheng, Yifan; Zheng, Ding; Yu, Junsheng

2016-07-01

In this study, the influence of small-molecule organic hole injection materials on the performance of organic solar cells (OSCs) as the hole transport layer (HTL) with an architecture of ITO/ZnO/P3HT:PC71BM/HTL/Ag has been investigated. A significant enhancement on the performance of OSCs from 1.06% to 2.63% is obtained by using N, N‧-bis(1-naphthalenyl)-N, N‧-bis-phenyl-(1, 1‧-biphenyl)-4, 4‧-diamine (NPB) HTL. Through the resistance simulation and space-charge limited current analysis, we found that NPB HTL cannot merely improve the hole mobility of the device but also form the Ohmic contact between the active layer and anode. Besides, when we apply mix HTL by depositing the NPB on the surface of molybdenum oxide, the power conversion efficiency of OSC are able to be further improved to 2.96%.

Solution-processed white organic light-emitting devices based on small-molecule materials

International Nuclear Information System (INIS)

Wang Dongdong; Wu Zhaoxin; Zhang Xinwen; Wang Dawei; Hou Xun

2010-01-01

We investigated solution-processed films of 4,4'-bis(2,2-diphenylvinyl)-1,1'-bibenyl (DPVBi) and its blends with N,N'-bis(3-methylphenyl)-(1,1'-biphenyl)-4,4'-diamine (TPD) by atomic force microscopy (AFM). The AFM result shows that the solution-processed films are pin-free and their morphology is smooth enough to be used in OLEDs. We have developed a solution-processed white organic light-emitting device (WOLEDs) based on small-molecules, in which the light-emitting layer (EML) was formed by spin-coating the solution of small-molecules on top of the solution-processed hole-transporting layer. This WOLEDs, in which the EML consists of co-host (DPVBi and TPD), the blue dopant (4,4'-bis[2-(4-(N,N-diphenylamino)phenyl)vinyl]biphenyl) and the yellow dye (5,6,11,12-tetraphenylnaphtacene), has a current efficiency of 6.0 cd/A at a practical luminance of 1000 cd/m 2 , a maximum luminance of 22500 cd/m 2 , and its color coordinates are quite stable. Our research shows a possible approach to achieve efficient and low-cost small-molecule-based WOLEDs, which avoids the complexities of the co-evaporation process of multiple dopants and host materials in vacuum depositions.

Small organic molecules modulating iodine uptake in thyroid

International Nuclear Information System (INIS)

Ambroise, Y.

2006-01-01

The thyroid gland accumulates large quantities of iodine. This uptake is needed for the production of iodinated hormones (T3 and T4). The first step in the iodine accumulation is a basolateral transport of iodide ions by the cloned 'Natrium Iodide Sym-porter' also called NIS. Using high-throughput screening techniques, we have identified a series of inhibitors of the iodide uptake in thyrocytes. These compounds are of medical significance in case of thyroid deregulation and can also offer solutions for radio-iodine detoxification in case of emergency situations (nuclear industry...). In addition, these small organic molecules can be important tools for the understanding of NIS structure and functions In parallel, we have identified and characterized a single compound capable to strongly enhance the amount of intra-cellular iodide in rat thyrocytes (FRTL5) as well as in HEK293 cells transfected with hNIS (Natrium/Iodide Sym-porter). Preliminary studies show that this effect is NIS dependant, and is induced by alternative and unknown mechanisms. Future work will consist in unraveling the mode of action of this molecule. These informations will help us not only to better understand the iodide pathways in the thyroid, but also to design more active analogues. We will use photo-labelling techniques to identify new proteins involved in the iodide transfer and retention. In addition, preliminary experiments are underway to validate our compound as an anti-cancer agent. Targeted NIS gene delivery into tumors plus radio-iodide injection leads to tumor size regression. Unfortunately, doses of radioactivity are to high for safe treatment. Our compound may lead to enhanced radio-iodide entrapment, thus necessitating lower doses of radioactivity for tumor regression. (author)

Anisotropic charge transport in large single crystals of π-conjugated organic molecules.

Science.gov (United States)

Hourani, Wael; Rahimi, Khosrow; Botiz, Ioan; Koch, Felix Peter Vinzenz; Reiter, Günter; Lienerth, Peter; Heiser, Thomas; Bubendorff, Jean-Luc; Simon, Laurent

2014-05-07

The electronic properties of organic semiconductors depend strongly on the nature of the molecules, their conjugation and conformation, their mutual distance and the orientation between adjacent molecules. Variations of intramolecular distances and conformation disturb the conjugation and perturb the delocalization of charges. As a result, the mobility considerably decreases compared to that of a covalently well-organized crystal. Here, we present electrical characterization of large single crystals made of the regioregular octamer of 3-hexyl-thiophene (3HT)8 using a conductive-atomic force microscope (C-AFM) in air. We find a large anisotropy in the conduction with charge mobility values depending on the crystallographic orientation of the single crystal. The smaller conduction is in the direction of π-π stacking (along the long axis of the single crystal) with a mobility value in the order of 10(-3) cm(2) V(-1) s(-1), and the larger one is along the molecular axis (in the direction normal to the single crystal surface) with a mobility value in the order of 0.5 cm(2) V(-1) s(-1). The measured current-voltage (I-V) curves showed that along the molecular axis, the current followed an exponential dependence corresponding to an injection mode. In the π-π stacking direction, the current exhibits a space charge limited current (SCLC) behavior, which allows us to estimate the charge carrier mobility.

Single molecule conductance

NARCIS (Netherlands)

Willems, R.

2008-01-01

This thesis represents an excursion into the world of molecular electronics, i.e. the field of research trying to use individual (organic) molecules as electronic components; in this work various experimental methods have been explored to connect individual molecules to metallic contacts and

FORMATION AND RECONDENSATION OF COMPLEX ORGANIC MOLECULES DURING PROTOSTELLAR LUMINOSITY OUTBURSTS

International Nuclear Information System (INIS)

Taquet, Vianney; Wirström, Eva S.; Charnley, Steven B.

2016-01-01

During the formation of stars, the accretion of surrounding material toward the central object is thought to undergo strong luminosity outbursts followed by long periods of relative quiescence, even at the early stages of star formation when the protostar is still embedded in a large envelope. We investigated the gas-phase formation and recondensation of the complex organic molecules (COMs) di-methyl ether and methyl formate, induced by sudden ice evaporation processes occurring during luminosity outbursts of different amplitudes in protostellar envelopes. For this purpose, we updated a gas-phase chemical network forming COMs in which ammonia plays a key role. The model calculations presented here demonstrate that ion–molecule reactions alone could account for the observed presence of di-methyl ether and methyl formate in a large fraction of protostellar cores without recourse to grain-surface chemistry, although they depend on uncertain ice abundances and gas-phase reaction branching ratios. In spite of the short outburst timescales of about 100 years, abundance ratios of the considered species higher than 10% with respect to methanol are predicted during outbursts due to their low binding energies relative to water and methanol which delay their recondensation during cooling. Although the current luminosity of most embedded protostars would be too low to produce complex organics in the hot-core regions that are observable with current sub-millimetric interferometers, previous luminosity outburst events would induce the formation of COMs in extended regions of protostellar envelopes with sizes increasing by up to one order of magnitude

Formation and Recondensation of Complex Organic Molecules during Protostellar Luminosity Outbursts

Science.gov (United States)

Taquet, Vianney; Wirström, Eva S.; Charnley, Steven B.

2016-04-01

During the formation of stars, the accretion of surrounding material toward the central object is thought to undergo strong luminosity outbursts followed by long periods of relative quiescence, even at the early stages of star formation when the protostar is still embedded in a large envelope. We investigated the gas-phase formation and recondensation of the complex organic molecules (COMs) di-methyl ether and methyl formate, induced by sudden ice evaporation processes occurring during luminosity outbursts of different amplitudes in protostellar envelopes. For this purpose, we updated a gas-phase chemical network forming COMs in which ammonia plays a key role. The model calculations presented here demonstrate that ion-molecule reactions alone could account for the observed presence of di-methyl ether and methyl formate in a large fraction of protostellar cores without recourse to grain-surface chemistry, although they depend on uncertain ice abundances and gas-phase reaction branching ratios. In spite of the short outburst timescales of about 100 years, abundance ratios of the considered species higher than 10% with respect to methanol are predicted during outbursts due to their low binding energies relative to water and methanol which delay their recondensation during cooling. Although the current luminosity of most embedded protostars would be too low to produce complex organics in the hot-core regions that are observable with current sub-millimetric interferometers, previous luminosity outburst events would induce the formation of COMs in extended regions of protostellar envelopes with sizes increasing by up to one order of magnitude.

FORMATION AND RECONDENSATION OF COMPLEX ORGANIC MOLECULES DURING PROTOSTELLAR LUMINOSITY OUTBURSTS

Energy Technology Data Exchange (ETDEWEB)

Taquet, Vianney [Leiden Observatory, Leiden University, P.O. Box 9513, 2300-RA Leiden (Netherlands); Wirström, Eva S. [Department of Earth and Space Sciences, Chalmers University of Technology, Onsala Space Observatory, SE-439 92 Onsala (Sweden); Charnley, Steven B. [Astrochemistry Laboratory and The Goddard Center for Astrobiology, Mailstop 691, NASA Goddard Space Flight Center, 8800 Greenbelt Road, Greenbelt, MD 20770 (United States)

2016-04-10

During the formation of stars, the accretion of surrounding material toward the central object is thought to undergo strong luminosity outbursts followed by long periods of relative quiescence, even at the early stages of star formation when the protostar is still embedded in a large envelope. We investigated the gas-phase formation and recondensation of the complex organic molecules (COMs) di-methyl ether and methyl formate, induced by sudden ice evaporation processes occurring during luminosity outbursts of different amplitudes in protostellar envelopes. For this purpose, we updated a gas-phase chemical network forming COMs in which ammonia plays a key role. The model calculations presented here demonstrate that ion–molecule reactions alone could account for the observed presence of di-methyl ether and methyl formate in a large fraction of protostellar cores without recourse to grain-surface chemistry, although they depend on uncertain ice abundances and gas-phase reaction branching ratios. In spite of the short outburst timescales of about 100 years, abundance ratios of the considered species higher than 10% with respect to methanol are predicted during outbursts due to their low binding energies relative to water and methanol which delay their recondensation during cooling. Although the current luminosity of most embedded protostars would be too low to produce complex organics in the hot-core regions that are observable with current sub-millimetric interferometers, previous luminosity outburst events would induce the formation of COMs in extended regions of protostellar envelopes with sizes increasing by up to one order of magnitude.

Structural Ordering of Semiconducting Polymers and Small-Molecules for Organic Electronics

Science.gov (United States)

O'Hara, Kathryn Allison

Semiconducting polymers and small-molecules can be readily incorporated into electronic devices such as organic photovoltaics (OPVs), thermoelectrics (OTEs), organic light emitting diodes (OLEDs), and organic thin film transistors (OTFTs). Organic materials offer the advantage of being processable from solution to form flexible and lightweight thin films. The molecular design, processing, and resulting thin film morphology of semiconducting polymers drastically affect the optical and electronic properties. Charge transport within films of semiconducting polymers relies on the nanoscale organization to ensure electronic coupling through overlap of molecular orbitals and to provide continuous transport pathways. While the angstrom-scale packing details can be studied using X-ray scattering methods, an understanding of the mesoscale, or the length scale over which smaller ordered regions connect, is much harder to achieve. Grain boundaries play an important role in semiconducting polymer thin films where the average grain size is much smaller than the total distance which charges must traverse in order to reach the electrodes in a device. The majority of semiconducting polymers adopt a lamellar packing structure in which the conjugated backbones align in parallel pi-stacks separated by the alkyl side-chains. Only two directions of transport are possible--along the conjugated backbone and in the pi-stacking direction. Currently, the discussion of transport between crystallites is centered around the idea of tie-chains, or "bridging" polymer chains connecting two ordered regions. However, as molecular structures become increasingly complex with the development of new donor-acceptor copolymers, additional forms of connectivity between ordered domains should be considered. High resolution transmission electron microscopy (HRTEM) is a powerful tool for directly imaging the crystalline grain boundaries in polymer and small-molecule thin films. Recently, structures

Modification of mesoporous silica SBA-15 with different organic molecules to gain chemical sensors: a review

Directory of Open Access Journals (Sweden)

Negar Lashgari

2016-01-01

Full Text Available The recognition of the biologically and environmentally important ions is of great interest in the field of chemical sensors in recent years. The fluorescent sensors as a powerful optical analytical technique for the detection of low level of various analytes such as anions and metal cations have been progressively developed due to the simplicity, cost effective, and selectivity for monitoring specific analytes in various systems. Organic-inorganic hybrid nanomaterials have important advantages as solid chemosensors and various innovative hybrid materials modified by fluorescence molecules were recently prepared. On the other hand, the homogeneous porosity and large surface area of mesoporous silica make it a promising inorganic support. SBA-15 as a two-dimensional hexagonal mesoporous silica material with stable structure, thick walls, tunable pore size, and high specific surface area is a valuable substrate for modification with different organic chelating groups. This review highlights the fluorescent chemosensors for ionic species based on modification of the mesoporous silica SBA-15 with different organic molecules, which have been recently developed from our laboratory.

Coupling between diffusion and orientation of pentacene molecules on an organic surface.

Science.gov (United States)

Rotter, Paul; Lechner, Barbara A J; Morherr, Antonia; Chisnall, David M; Ward, David J; Jardine, Andrew P; Ellis, John; Allison, William; Eckhardt, Bruno; Witte, Gregor

2016-04-01

The realization of efficient organic electronic devices requires the controlled preparation of molecular thin films and heterostructures. As top-down structuring methods such as lithography cannot be applied to van der Waals bound materials, surface diffusion becomes a structure-determining factor that requires microscopic understanding. Scanning probe techniques provide atomic resolution, but are limited to observations of slow movements, and therefore constrained to low temperatures. In contrast, the helium-3 spin-echo (HeSE) technique achieves spatial and time resolution on the nm and ps scale, respectively, thus enabling measurements at elevated temperatures. Here we use HeSE to unveil the intricate motion of pentacene admolecules diffusing on a chemisorbed monolayer of pentacene on Cu(110) that serves as a stable, well-ordered organic model surface. We find that pentacene moves along rails parallel and perpendicular to the surface molecules. The experimental data are explained by admolecule rotation that enables a switching between diffusion directions, which extends our molecular level understanding of diffusion in complex organic systems.

Nature of chalcogen hor ellipsis chalcogen contact interactions in organic donor-molecule salts

Energy Technology Data Exchange (ETDEWEB)

Novoa, J.J.; Whangbo, Myung-Hwan (North Carolina State Univ., Raleigh, NC (USA). Dept. of Chemistry); Williams, J.M. (Argonne National Lab., IL (USA))

1990-01-01

The nature of chalcogen{hor ellipsis}chalcogen contact interactions in organic donor-molecule salts was examined by performing ab initio SCF-MO/MP2 calculations on H{sub 2}X{hor ellipsis}XH{sub 2}(X = O, S, SE, Te) and MM2 calculations on donor dimers (TXF){sub 2} (X = S, SE, Te) and (BEDX-TTF){sub 2} (X = O, S). 14 refs., 4 figs., 4 tabs.

Blending crystalline/liquid crystalline small molecule semiconductors: A strategy towards high performance organic thin film transistors

Science.gov (United States)

He, Chao; He, Yaowu; Li, Aiyuan; Zhang, Dongwei; Meng, Hong

2016-10-01

Solution processed small molecule polycrystalline thin films often suffer from the problems of inhomogeneity and discontinuity. Here, we describe a strategy to solve these problems through deposition of the active layer from a blended solution of crystalline (2-phenyl[1]benzothieno[3,2-b][1]benzothiophene, Ph-BTBT) and liquid crystalline (2-(4-dodecylphenyl) [1]benzothieno[3,2-b]benzothiophene, C12-Ph-BTBT) small molecule semiconductors with the hot spin-coating method. Organic thin film transistors with average hole mobility approaching 1 cm2/V s, much higher than that of single component devices, have been demonstrated, mainly due to the improved uniformity, continuity, crystallinity, and stronger intermolecular π-π stacking in blend thin films. Our results indicate that the crystalline/liquid crystalline semiconductor blend method is an effective way to enhance the performance of organic transistors.

ICDTag: a prototype for a web-based system for organizing physician-written blog posts using a hybrid taxonomy-folksonomy approach.

Science.gov (United States)

Batch, Yamen; Yusof, Maryati Mohd; Noah, Shahrul Azman

2013-02-27

Medical blogs have emerged as new media, extending to a wider range of medical audiences, including health professionals and patients to share health-related information. However, extraction of quality health-related information from medical blogs is challenging primarily because these blogs lack systematic methods to organize their posts. Medical blogs can be categorized according to their author into (1) physician-written blogs, (2) nurse-written blogs, and (3) patient-written blogs. This study focuses on how to organize physician-written blog posts that discuss disease-related issues and how to extract quality information from these posts. The goal of this study was to create and implement a prototype for a Web-based system, called ICDTag, based on a hybrid taxonomy-folksonomy approach that follows a combination of a taxonomy classification schemes and user-generated tags to organize physician-written blog posts and extract information from these posts. First, the design specifications for the Web-based system were identified. This system included two modules: (1) a blogging module that was implemented as one or more blogs, and (2) an aggregator module that aggregated posts from different blogs into an aggregator website. We then developed a prototype for this system in which the blogging module included two blogs, the cardiology blog and the gastroenterology blog. To analyze the usage patterns of the prototype, we conducted an experiment with data provided by cardiologists and gastroenterologists. Next, we conducted two evaluation types: (1) an evaluation of the ICDTag blog, in which the browsing functionalities of the blogging module were evaluated from the end-user's perspective using an online questionnaire, and (2) an evaluation of information quality, in which the quality of the content on the aggregator website was assessed from the perspective of medical experts using an emailed questionnaire. Participants of this experiment included 23 cardiologists and

Interplay between efficiency and device architecture for small molecule organic solar cells.

Science.gov (United States)

Williams, Graeme; Sutty, Sibi; Aziz, Hany

2014-06-21

Small molecule organic solar cells (OSCs) have experienced a resurgence of interest over their polymer solar cell counterparts, owing to their improved batch-to-batch (thus, cell-to-cell) reliability. In this systematic study on OSC device architecture, we investigate five different small molecule OSC structures, including the simple planar heterojunction (PHJ) and bulk heterojunction (BHJ), as well as several planar-mixed structures. The different OSC structures are studied over a wide range of donor:acceptor mixing concentrations to gain a comprehensive understanding of their charge transport behavior. Transient photocurrent decay measurements provide crucial information regarding the interplay between charge sweep-out and charge recombination, and ultimately hint toward space charge effects in planar-mixed structures. Results show that the BHJ/acceptor architecture, comprising a BHJ layer with high C60 acceptor content, generates OSCs with the highest performance by balancing charge generation with charge collection. The performance of other device architectures is largely limited by hole transport, with associated hole accumulation and space charge effects.

A Zeeman slower for diatomic molecules

Science.gov (United States)

Petzold, M.; Kaebert, P.; Gersema, P.; Siercke, M.; Ospelkaus, S.

2018-04-01

We present a novel slowing scheme for beams of laser-coolable diatomic molecules reminiscent of Zeeman slowing of atomic beams. The scheme results in efficient compression of the one-dimensional velocity distribution to velocities trappable by magnetic or magneto-optical traps. We experimentally demonstrate our method in an atomic testbed and show an enhancement of flux below v = 35 m s‑1 by a factor of ≈20 compared to white light slowing. 3D Monte Carlo simulations performed to model the experiment show excellent agreement. We apply the same simulations to the prototype molecule 88Sr19F and expect 15% of the initial flux to be continuously compressed in a narrow velocity window at around 10 m s‑1. This is the first experimentally shown continuous and dissipative slowing technique in molecule-like level structures, promising to provide the missing link for the preparation of large ultracold molecular ensembles.

Architectural prototyping

DEFF Research Database (Denmark)

Bardram, Jakob Eyvind; Christensen, Henrik Bærbak; Hansen, Klaus Marius

2004-01-01

A major part of software architecture design is learning how specific architectural designs balance the concerns of stakeholders. We explore the notion of "architectural prototypes", correspondingly architectural prototyping, as a means of using executable prototypes to investigate stakeholders...

Ambipolar Small-Molecule:Polymer Blend Semiconductors for Solution-Processable Organic Field-Effect Transistors.

Science.gov (United States)

Kang, Minji; Hwang, Hansu; Park, Won-Tae; Khim, Dongyoon; Yeo, Jun-Seok; Kim, Yunseul; Kim, Yeon-Ju; Noh, Yong-Young; Kim, Dong-Yu

2017-01-25

We report on the fabrication of an organic thin-film semiconductor formed using a blend solution of soluble ambipolar small molecules and an insulating polymer binder that exhibits vertical phase separation and uniform film formation. The semiconductor thin films are produced in a single step from a mixture containing a small molecular semiconductor, namely, quinoidal biselenophene (QBS), and a binder polymer, namely, poly(2-vinylnaphthalene) (PVN). Organic field-effect transistors (OFETs) based on QBS/PVN blend semiconductor are then assembled using top-gate/bottom-contact device configuration, which achieve almost four times higher mobility than the neat QBS semiconductor. Depth profile via secondary ion mass spectrometry and atomic force microscopy images indicate that the QBS domains in the films made from the blend are evenly distributed with a smooth morphology at the bottom of the PVN layer. Bias stress test and variable-temperature measurements on QBS-based OFETs reveal that the QBS/PVN blend semiconductor remarkably reduces the number of trap sites at the gate dielectric/semiconductor interface and the activation energy in the transistor channel. This work provides a one-step solution processing technique, which makes use of soluble ambipolar small molecules to form a thin-film semiconductor for application in high-performance OFETs.

A Prototype Sensor for In Situ Sensing of Fine Particulate Matter and Volatile Organic Compounds.

Science.gov (United States)

Ng, Chee-Loon; Kai, Fuu-Ming; Tee, Ming-Hui; Tan, Nicholas; Hemond, Harold F

2018-01-18

Air pollution exposure causes seven million deaths per year, according to the World Health Organization. Possessing knowledge of air quality and sources of air pollution is crucial for managing air pollution and providing early warning so that a swift counteractive response can be carried out. An optical prototype sensor (AtmOptic) capable of scattering and absorbance measurements has been developed to target in situ sensing of fine particulate matter (PM2.5) and volatile organic compounds (VOCs). For particulate matter testing, a test chamber was constructed and the emission of PM2.5 from incense burning inside the chamber was measured using the AtmOptic. The weight of PM2.5 particles was collected and measured with a filter to determine their concentration and the sensor signal-to-concentration correlation. The results of the AtmOptic were also compared and found to trend well with the Dylos DC 1100 Pro air quality monitor. The absorbance spectrum of VOCs emitted from various laboratory chemicals and household products as well as a two chemical mixtures were recorded. The quantification was demonstrated, using toluene as an example, by calibrating the AtmOptic with compressed gas standards containing VOCs at different concentrations. The results demonstrated the sensor capabilities in measuring PM2.5 and volatile organic compounds.

Single-molecule stochastic times in a reversible bimolecular reaction

Science.gov (United States)

Keller, Peter; Valleriani, Angelo

2012-08-01

In this work, we consider the reversible reaction between reactants of species A and B to form the product C. We consider this reaction as a prototype of many pseudobiomolecular reactions in biology, such as for instance molecular motors. We derive the exact probability density for the stochastic waiting time that a molecule of species A needs until the reaction with a molecule of species B takes place. We perform this computation taking fully into account the stochastic fluctuations in the number of molecules of species B. We show that at low numbers of participating molecules, the exact probability density differs from the exponential density derived by assuming the law of mass action. Finally, we discuss the condition of detailed balance in the exact stochastic and in the approximate treatment.

Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.

Science.gov (United States)

Gruden, Maja; Andjeklović, Ljubica; Jissy, Akkarapattiakal Kuriappan; Stepanović, Stepan; Zlatar, Matija; Cui, Qiang; Elstner, Marcus

2017-09-30

Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Deceleration and Trapping of Heavy Diatomic Molecules for Precision Measurements

Science.gov (United States)

Berg, J. E. Van Den; Turkesteen, S. N. Hoekman; Prinsen, E. B.; Hoekstra, S.

2011-06-01

We are setting up a novel type of Stark-decelerator optimized for the deceleration and trapping of heavy diatomic molecules. Aim of these experiments is to prepare a trapped sample of ultracold molecules for precision studies of fundamental symmetries. The decelerator uses ring-shaped electrodes to create a moving trapping potential, a prototype of which has been shown to work for CO molecules. Molecules can be decelerated and trapped in the weak-field seeking part of excited rotational states. The alkaline-earth monohalide molecules (currently we focus on the SrF molecule) are prime candidates for next generation parity violation and electron-EDM studies. We plan to combine the Stark deceleration with molecular laser cooling to create a trapped sample of molecules at a final temperature of ˜ 200 μK. A. Osterwalder, S. A. Meek, G. Hammer, H. Haak and G. Meijer Phys. Rev. A 81 (51401), 2010. T. A. Isaev, S. Hoekstra, R. Berger Phys. Rev. A 82 (52521), 2010

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.

Visualizing electron dynamics in organic materials: Charge transport through molecules and angular resolved photoemission

Science.gov (United States)

Kümmel, Stephan

Being able to visualize the dynamics of electrons in organic materials is a fascinating perspective. Simulations based on time-dependent density functional theory allow to realize this hope, as they visualize the flow of charge through molecular structures in real-space and real-time. We here present results on two fundamental processes: Photoemission from organic semiconductor molecules and charge transport through molecular structures. In the first part we demonstrate that angular resolved photoemission intensities - from both theory and experiment - can often be interpreted as a visualization of molecular orbitals. However, counter-intuitive quantum-mechanical electron dynamics such as emission perpendicular to the direction of the electrical field can substantially alter the picture, adding surprising features to the molecular orbital interpretation. In a second study we calculate the flow of charge through conjugated molecules. The calculations show in real time how breaks in the conjugation can lead to a local buildup of charge and the formation of local electrical dipoles. These can interact with neighboring molecular chains. As a consequence, collections of ''molecular electrical wires'' can show distinctly different characteristics than ''classical electrical wires''. German Science Foundation GRK 1640.

Advances in ultrasensitive mass spectrometry of organic molecules.

Science.gov (United States)

Kandiah, Mathivathani; Urban, Pawel L

2013-06-21

Ultrasensitive mass spectrometric analysis of organic molecules is important for various branches of chemistry, and other fields including physics, earth and environmental sciences, archaeology, biomedicine, and materials science. It finds applications--as an enabling tool--in systems biology, biological imaging, clinical analysis, and forensics. Although there are a number of technical obstacles associated with the analysis of samples by mass spectrometry at ultratrace level (for example analyte losses during sample preparation, insufficient sensitivity, ion suppression), several noteworthy developments have been made over the years. They include: sensitive ion sources, loss-free interfaces, ion optics components, efficient mass analyzers and detectors, as well as "smart" sample preparation strategies. Some of the mass spectrometric methods published to date can achieve sensitivity which is by several orders of magnitude higher than that of alternative approaches. Femto- and attomole level limits of detection are nowadays common, while zepto- and yoctomole level limits of detection have also been reported. We envision that the ultrasensitive mass spectrometric assays will soon contribute to new discoveries in bioscience and other areas.

Influence of Oxychlorine Phases During the Pyrolysis of Organic Molecules: Implications for the Quest of Organics on Mars with the SAM Experiment Onboard the Curiosity Rover

Science.gov (United States)

Millan, M.; Szopa, C.; Buch, A.; Belmahdi, I.; Glavin, D. P.; Freissinet, C.; Eigenbrode, J. L.; Archer, P. D., Jr,; Sutter, B.; Mahaffy, P.

2017-01-01

One among the main objectives of the Sample Analysis at Mars (SAM) experiment is the in situ molecular analysis of gases evolving from solid samples heated up to approximately 850 degrees Centigrade, and collected by Curiosity on Mars surface/sub-surface in Gale crater. With this aim, SAM uses a gas-chromatograph coupled to a quadrupole mass spectrometer (GC-QMS) devoted to separate, detect and identify both volatile inorganic and organic compounds. SAM detected chlorinated organic molecules produced in evolved gas analysis (EGA) experiments. Several of these were also detected by the Viking experiments in 1976. SAM also detected oxychlorine compounds that were present at the Phoenix landing site. The oxychlorines may be prevelant over much of the martian surface. The C1 to C3 aliphatic chlorohydrocarbons (chloromethane and di- and trichloromethane) detected by SAM were attributed to reaction products occurring between the oxychlorines phases and the organic compounds coming from SAM instrument background. But SAM also showed the presence of a large excess of chlorobenzene and C2 to C4 dichloroalkanes among the volatile species released by the Cumberland sample of the Sheepbed mudstone. For the first time in the history of the Mars exploration, this proved the presence of Mars indigenous organic material at the Mars' surface. However, the identification of the precursor organic compounds of these chlorohydrocarbons is difficult due to the complexity of the reactions occurring during the sample pyrolysis. Laboratory pyrolysis experiments have demonstrated that oxychlorines phases such as perchlorates and chlorates, decomposed into dioxygen and volatile chlorine bearing molecules (HCl and/or Cl2) during the pyrolysis. These chemical species can then react with the organic molecules present in the martian solid samples through oxidation, chlorination and oxychlorination processes.

Single Molecule Study of DNA Organization and Recombination

Science.gov (United States)

Xiao, Botao

We have studied five projects related to DNA organization and recombination using mainly single molecule force-spectroscopy and statistical tools. First, HU is one of the most abundant DNA-organizing proteins in bacterial chromosomes and participates in gene regulation. We report experiments that study the dependence of DNA condensation by HU on force, salt and HU concentration. A first important result is that at physiological salt levels, HU only bends DNA, resolving a previous paradox of why a chromosome-compacting protein should have a DNA-stiffening function. A second major result is quantitative demonstration of strong dependencies of HU-DNA dissociation on both salt concentration and force. Second, we have used a thermodynamic Maxwell relation to count proteins driven off large DNAs by tension, an effect important to understanding DNA organization. Our results compare well with estimates of numbers of proteins HU and Fis in previous studies. We have also shown that a semi-flexible polymer model describes our HU experimental data well. The force-dependent binding suggests mechano-chemical mechanisms for gene regulation. Third, the elusive role of protein H1 in chromatin has been clarified with purified H1 and Xenopus extracts. We find that H1 compacts DNA by both bending and looping. Addition of H1 enhances chromatin formation and maintains the plasticity of the chromatin. Fourth, the topology and mechanics of DNA twisting are critical to DNA organization and recombination. We have systematically measured DNA extension as a function of linking number density from 0.08 to -2 with holding forces from 0.2 to 2.4 pN. Unlike previous proposals, the DNA extension decreases with negative linking number. Finally, DNA recombination is a dynamic process starting from enzyme-DNA binding. We report that the Int-DBD domain of lambda integrase binds to DNA without compaction at low Int-DBD concentration. High concentration of Int-DBD loops DNA below a threshold force

Band-selective excited ultrahigh resolution PSYCHE-TOCSY: fast screening of organic molecules and complex mixtures.

Science.gov (United States)

Kakita, Veera Mohana Rao; Vemulapalli, Sahithya Phani Babu; Bharatam, Jagadeesh

2016-04-01

Precise assignments of (1) H atomic sites and establishment of their through-bond COSY or TOCSY connectivity are crucial for molecular structural characterization by using (1) H NMR spectroscopy. However, this exercise is often hampered by signal overlap, primarily because of (1) H-(1) H scalar coupling multiplets, even at typical high magnetic fields. The recent developments in homodecoupling strategies for effectively suppressing the coupling multiplets into nice singlets (pure-shift), particularly, Morris's advanced broadband pure-shift yielded by chirp excitation (PSYCHE) decoupling and ultrahigh resolution PSYCHE-TOCSY schemes, have shown new possibilities for unambiguous structural elucidation of complex organic molecules. The superior broadband PSYCHE-TOCSY exhibits enhanced performance over the earlier TOCSY methods, which however warrants prolonged experimental times due to the requirement of large number of dwell increments along the indirect dimension. Herein, we present fast and band-selective analog of the broadband PSYCHE-TOCSY, which is useful for analyzing complex organic molecules that exhibit characteristic yet crowded spectral regions. The simple pulse scheme relies on band-selective excitation (BSE) followed by PSYCHE homodecoupling in the indirect dimension. The BSE-PSYCHE-TOCSY has been exemplified for Estradiol and a complex carbohydrate mixture comprised of six constituents of closely comparable molecular weights. The experimental times are greatly reduced viz., ~20 fold for Estradiol and ~10 fold for carbohydrate mixture, with respect to the broadband PSYCHE-TOCSY. Furthermore, unlike the earlier homonuclear band-selective decoupling, the BSE-PSYCHE-decoupling provides fully decoupled pure-shift spectra for all the individual chemical sites within the excited band. The BSE-PSYCHE-TOCSY is expected to have significant potential for quick screening of complex organic molecules and mixtures at ultrahigh resolution. Copyright © 2015 John Wiley

RHFPPP, SCF-LCAO-MO Calculation for Closed Shell and Open Shell Organic Molecules

International Nuclear Information System (INIS)

Bieber, A.; Andre, J.J.

1987-01-01

1 - Nature of physical problem solved: Complete program performs SCF-LCAO-MO calculations for both closed and open-shell organic pi-molecules. The Pariser-Parr-People approximations are used with- in the framework of the restricted Hartree-Fock method. The SCF calculation is followed, if desired, by a variational configuration interaction (CI) calculation including singly excited configurations. 2 - Method of solution: A standard procedure is used; at each step a real symmetric matrix has to be diagonalized. The self-consistency is checked by comparing the eigenvectors between two consecutive steps. 3 - Restrictions on the complexity of the problem: i) The calculations are restricted to planar molecules. ii) In order to avoid accumulation of round-off errors, in the iterative procedure, double precision arithmetic is used. iii) The program is restricted to systems up to about 16 atoms; however the size of the systems can easily be modified if required

Prototyping Practice

DEFF Research Database (Denmark)

Ramsgaard Thomsen, Mette; Tamke, Martin

2015-01-01

This paper examines the role of the prototyping in digital architecture. During the past decade, a new research field has emerged exploring the digital technology’s impact on the way we think, design and build our environment. In this practice the prototype, the pavilion, installation or demonstr......This paper examines the role of the prototyping in digital architecture. During the past decade, a new research field has emerged exploring the digital technology’s impact on the way we think, design and build our environment. In this practice the prototype, the pavilion, installation...

Use of a commercially available nucleating agent to control the morphological development of solution-processed small molecule bulk heterojunction organic solar cells

KAUST Repository

Sharenko, Alexander; Treat, Neil D.; Love, John A.; Toney, Michael F.; Stingelin, Natalie; Nguyen, Thuc-Quyen

2014-01-01

© the Partner Organisations 2014. The nucleating agent DMDBS is used to modulate the crystallization of solution-processed small molecule donor molecules in bulk heterojunction organic photovoltaic (BHJ OPV) devices. This control over donor molecule crystallization leads to a reduction in optimized thermal annealing times as well as smaller donor molecule crystallites, and therefore more efficient devices, when using an excessive amount of solvent additive. We therefore demonstrate the use of nucleating agents as a powerful and versatile processing strategy for solution-processed, small molecule BHJ OPVs. This journal is

Use of a commercially available nucleating agent to control the morphological development of solution-processed small molecule bulk heterojunction organic solar cells

KAUST Repository

Sharenko, Alexander

2014-08-12

© the Partner Organisations 2014. The nucleating agent DMDBS is used to modulate the crystallization of solution-processed small molecule donor molecules in bulk heterojunction organic photovoltaic (BHJ OPV) devices. This control over donor molecule crystallization leads to a reduction in optimized thermal annealing times as well as smaller donor molecule crystallites, and therefore more efficient devices, when using an excessive amount of solvent additive. We therefore demonstrate the use of nucleating agents as a powerful and versatile processing strategy for solution-processed, small molecule BHJ OPVs. This journal is

Leucine-rich repeat-containing synaptic adhesion molecules as organizers of synaptic specificity and diversity.

Science.gov (United States)

Schroeder, Anna; de Wit, Joris

2018-04-09

The brain harbors billions of neurons that form distinct neural circuits with exquisite specificity. Specific patterns of connectivity between distinct neuronal cell types permit the transfer and computation of information. The molecular correlates that give rise to synaptic specificity are incompletely understood. Recent studies indicate that cell-surface molecules are important determinants of cell type identity and suggest that these are essential players in the specification of synaptic connectivity. Leucine-rich repeat (LRR)-containing adhesion molecules in particular have emerged as key organizers of excitatory and inhibitory synapses. Here, we discuss emerging evidence that LRR proteins regulate the assembly of specific connectivity patterns across neural circuits, and contribute to the diverse structural and functional properties of synapses, two key features that are critical for the proper formation and function of neural circuits.

Biological response of HeLa cells to gold nanoparticles coated with organic molecules.

Science.gov (United States)

Cardoso Avila, P E; Rangel Mendoza, A; Pichardo Molina, J L; Flores Villavicencio, L L; Castruita Dominguez, J P; Chilakapati, M K; Sabanero Lopez, M

2017-08-01

In this work, gold nanospheres functionalized with low weight organic molecules (4-aminothiphenol and cysteamine) were synthesized in a one-step method for their in vitro cytotoxic evaluation on HeLa cells. To enhance the biocompatibility of the cysteamine-capped GNPs, BSA was used due to its broad PH stability and high binding affinity to gold nanoparticles. Besides, the widely reported silica coated gold nanorods were tested here to contrast their toxic response against our nanoparticles coated with organic molecules. Our results shown, the viability measured at 1.9×10 -5 M did not show significant differences against negative controls for all the samples; however, the metabolic activity of HeLa cells dropped when they were exposed to silica gold nanorods in the range of concentrations from 2.9×10 -7 M to 3.0×10 -4 M, while in the cases of gold nanospheres, we found that only at concentrations below 1.9×10 -5 M metabolic activity was normal. Our preliminary results did not indicate any perceivable harmful toxicity to cell membrane, cytoskeleton or nucleus due to our nanospheres at 1.9×10 -5 M. Additional test should be conducted in order to ensure a safe use of them for biological applications, and to determine the extent of possible damage. Copyright © 2017 Elsevier Ltd. All rights reserved.

Exploring molecular complexity with ALMA (EMoCA): Deuterated complex organic molecules in Sagittarius B2(N2)

Science.gov (United States)

Belloche, A.; Müller, H. S. P.; Garrod, R. T.; Menten, K. M.

2016-03-01

Context. Deuteration is a powerful tracer of the history of the cold prestellar phase in star-forming regions. Apart from methanol, little is known about deuterium fractionation of complex organic molecules in the interstellar medium, especially in regions forming high-mass stars. Aims: Our goal is to detect deuterated complex organic molecules toward the high mass star-forming region Sagittarius B2 (Sgr B2) and derive the level of deuteration for these molecules. Methods: We use a complete 3-mm spectral line survey performed with the Atacama Large Millimeter/submillimeter Array (ALMA) to search for deuterated complex organic molecules toward the hot molecular core Sgr B2(N2). We constructed population diagrams and integrated intensity maps to fit rotational temperatures and emission sizes for each molecule. Column densities are derived by modeling the full spectrum under the assumption of local thermodynamic equilibrium. We compare the results to predictions of two astrochemical models that treat the deuteration process. Results: We report the detection of CH2DCN toward Sgr B2(N2) with a deuteration level of 0.4%, and tentative detections of CH2DOH, CH2DCH2CN, the chiral molecule CH3CHDCN, and DC3N with levels in the range 0.05%-0.12%. A stringent deuteration upper limit is obtained for CH3OD (cyanide, the four deuterated species of ethanol, and CH2DOCHO. Ethyl cyanide is less deuterated than methyl cyanide by at least a factor five. The [CH2DOH]/[CH3OD] abundance ratio is higher than 1.8. It may still be consistent with the value obtained in Orion KL. Except for methyl cyanide, the measured deuteration levels lie at least a factor four below the predictions of current astrochemical models. The deuteration levels in Sgr B2(N2) are also lower than in Orion KL by a factor of a few up to a factor ten. Conclusions: The discrepancy between the deuteration levels of Sgr B2(N2) and the predictions of chemical models, and the difference between Sgr B2(N2) and Orion KL may

A Prototype Sensor for In Situ Sensing of Fine Particulate Matter and Volatile Organic Compounds

Directory of Open Access Journals (Sweden)

Chee-Loon Ng

2018-01-01

Full Text Available Air pollution exposure causes seven million deaths per year, according to the World Health Organization. Possessing knowledge of air quality and sources of air pollution is crucial for managing air pollution and providing early warning so that a swift counteractive response can be carried out. An optical prototype sensor (AtmOptic capable of scattering and absorbance measurements has been developed to target in situ sensing of fine particulate matter (PM2.5 and volatile organic compounds (VOCs. For particulate matter testing, a test chamber was constructed and the emission of PM2.5 from incense burning inside the chamber was measured using the AtmOptic. The weight of PM2.5 particles was collected and measured with a filter to determine their concentration and the sensor signal-to-concentration correlation. The results of the AtmOptic were also compared and found to trend well with the Dylos DC 1100 Pro air quality monitor. The absorbance spectrum of VOCs emitted from various laboratory chemicals and household products as well as a two chemical mixtures were recorded. The quantification was demonstrated, using toluene as an example, by calibrating the AtmOptic with compressed gas standards containing VOCs at different concentrations. The results demonstrated the sensor capabilities in measuring PM2.5 and volatile organic compounds.

Shape-driven graphical unitary group approach to the electron correlation problem. Application to the ethylene molecule

International Nuclear Information System (INIS)

Saxe, P.; Fox, D.J.; Schaefer, H.F. III; Handy, N.C.

1982-01-01

A new method for the approximate solution of Schroedinger's equation for many electron molecular systems is outlined. The new method is based on the unitary group approach (UGA) and exploits in particular the shape of loops appearing in Shavitt's graphical representation for the UGA. The method is cast in the form of a direct CI, makes use of Siegbahn's external space simplifications, and is suitable for very large configuration interaction (CI) wave functions. The ethylene molecule was chosen, as a prototype of unsaturated organic molecules, for the variational study of genuine many (i.e.,>2) body correlation effects. With a double zeta plus polarization basis set, the largest CI included all valence electron single and double excitations with respect to a 703 configuration natural orbital reference function. This variational calculation, involving 1 046 758 spin- and space-adapted 1 A/sub g/ configurations, was carried out on a minicomputer. Triple excitations are found to contribute 2.3% of the correlation energy and quadruple excitations 6.4%

Mobile Prototyping Platforms for Remote Engineering Applications

Directory of Open Access Journals (Sweden)

Karsten Henke

2009-08-01

Full Text Available This paper describes a low-cost mobile communication platform as a universal rapid-prototyping system, which is based on the Quadrocopter concept. At the Integrated Hardware and Software Systems Group at the Ilmenau University of Technology these mobile platforms are used to motivate bachelor and master students to study Computer Engineering sciences. This could be done by increasing their interest in technical issues, using this platform as integral part of a new ad-hoc lab to demonstrate different aspects in the area of Mobile Communication as well as universal rapid prototyping nodes to investigate different mechanisms for self-organized mobile communication systems within the International Graduate School on Mobile Communications. Beside the three fields of application, the paper describes the current architecture concept of the mobile prototyping platform as well as the chosen control mechanism and the assigned sensor systems to fulfill all the required tasks.

Synthesis of an A-D-A type of molecule used as electron acceptor for improving charge transfer in organic solar cells

Energy Technology Data Exchange (ETDEWEB)

Zhang, Chao-Zhi, E-mail: chzhzhang@sohu.com [Department of Chemistry, Nanjing University of Information Science & Technology, Nanjing 210044 (China); Gu, Shu-Duo; Shen, Dan; Yuan, Yang [Department of Chemistry, Nanjing University of Information Science & Technology, Nanjing 210044 (China); Zhang, Mingdao, E-mail: matchlessjimmy@163.com [Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, Nanjing University of Information Science & Technology, Nanjing 210044 (China)

2016-08-22

Electron-accepting molecules play an important role in developing organic solar cells. A new type of A-D-A molecule, 3,6-di([7-(5-bromothiophen-2-yl)-1,5,2,4,6,8-dithiotetrazocin-3-yl]thiophen -2-yl)-9-(2-ethylhexyl)carbazole, was synthesized. The lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) energy levels are −3.55 and −5.85 eV, respectively. Therefore, the A-D-A type of compound could be used as electron acceptor for fabricating organic solar cell with a high open circuit voltage. Gibbs free energy (−49.2 kJ/mol) reveals that the process of A-D-A acceptor accepting an electron from poly(3-hexylthiophene) at excited state is spontaneous. The value of entropy (118 J/mol) in the process of an electron transferring from P3HT to the A-D-A acceptor at organic interface suggests that electrons generated from separation of electron-hole pairs at donor/acceptor interface would be delocalized efficiently. Therefore, the A-D-A molecule would be a potential acceptor for efficient organic BHJ solar cells.

Superposed Redox Chemistry of Fused Carbon Rings in Cyclooctatetraene-Based Organic Molecules for High-Voltage and High-Capacity Cathodes.

Science.gov (United States)

Zhao, Xiaolin; Qiu, Wujie; Ma, Chao; Zhao, Yingqin; Wang, Kaixue; Zhang, Wenqing; Kang, Litao; Liu, Jianjun

2018-01-24

Even though many organic cathodes have been developed and have made a significant improvement in energy density and reversibility, some organic materials always generate relatively low voltage and limited discharge capacity because their energy storage mechanism is solely based on redox reactions of limited functional groups [N-O, C═X (X = O, N, S)] linking to aromatic rings. Here, a series of cyclooctatetraene-based (C 8 H 8 ) organic molecules were demonstrated to have electrochemical activity of high-capacity and high-voltage from carbon rings by means of first-principles calculations and electronic structure analysis. Fused molecules of C 8 -C 4 -C 8 (C 16 H 12 ) and C 8 -C 4 -C 8 -C 4 -C 8 (C 24 H 16 ) contain, respectively, four and eight electron-deficient carbons, generating high-capacity by their multiple redox reactions. Our sodiation calculations predict that C 16 H 12 and C 24 H 16 exhibit discharge capacities of 525.3 and 357.2 mA h g -1 at the voltage change from 3.5 to 1.0 V and 3.7 to 1.3 V versus Na + /Na, respectively. Electronic structure analysis reveals that the high voltages are attributed to superposed electron stabilization mechanisms, including double-bond reformation and aromatization from carbon rings. High thermodynamic stability of these C 24 H 16 -based systems strongly suggests feasibility of experimental realization. The present work provides evidence that cyclooctatetraene-based organic molecules fused with the C 4 ring are promising in designing high-capacity and high-voltage organic rechargeable cathodes.

The census of complex organic molecules in the solar-type protostar IRAS16293-2422

Energy Technology Data Exchange (ETDEWEB)

Jaber, Ali A.; Ceccarelli, C.; Kahane, C. [Université Grenoble Alpes, IPAG, F-38000 Grenoble (France); Caux, E. [Université de Toulouse, UPS-OMP, IRAP, F-31400 Toulouse (France)

2014-08-10

Complex organic molecules (COMs) are considered to be crucial molecules, since they are connected with organic chemistry, at the basis of terrestrial life. More pragmatically, they are molecules which in principle are difficult to synthesize in harsh interstellar environments and, therefore, are a crucial test for astrochemical models. Current models assume that several COMs are synthesized on lukewarm grain surfaces (≳30-40 K) and released in the gas phase at dust temperatures of ≳100 K. However, recent detections of COMs in ≲20 K gas demonstrate that we still need important pieces to complete the puzzle of COMs formation. Here, we present a complete census of the oxygen- and nitrogen-bearing COMs, previously detected in different Interstellar Medium (ISM) regions, toward the solar-type protostar IRAS16293-2422. The census was obtained from the millimeter-submillimeter unbiased spectral survey TIMASSS. Of the 29 COMs searched for, 6 were detected: methyl cyanide, ketene, acetaldehyde, formamide, dimethyl ether, and methyl formate. Multifrequency analysis of the last five COMs provides clear evidence that they are present in the cold (≲30 K) envelope of IRAS16293-2422, with abundances of 0.03-2 × 10{sup –10}. Our data do not allow us to support the hypothesis that the COMs abundance increases with increasing dust temperature in the cold envelope, as expected if COMs were predominately formed on lukewarm grain surfaces. Finally, when also considering other ISM sources, we find a strong correlation over five orders of magnitude between methyl formate and dimethyl ether, and methyl formate and formamide abundances, which may point to a link between these two couples of species in cold and warm gas.

The stand prototype of minimum power NRE reactor

International Nuclear Information System (INIS)

Belogurov, A.I.; Grigorenko, L.N.; Mamontov, Yu.I.; Rachuk, V.S.; Stukalov, A.I.; Konyukhov, G.V.

1995-01-01

For ensuring of full-scale development of nuclear rocket engine (NRE) reactor was created stand prototype (reactor IRGIT?) The main differences of its are as follows: 1) Fasteners of technologies channels contents fuel assemblies in bottom are worked out the split. It is provides possibility a distance channels change without disassembly of reactor stand prototype from stand; 2) Cooling of the vessels, the moderator, the reflector and the barrel actuate is carried out by hydrogen; 3) The lower bottom modified for organization the hydrogen efflux in the form a reactor jet; 4) Radiation defence is introduced as part of stand prototype for ensuring of serviceability of stand accessories and tests routine service; 5) Each technology channels is provided of critical nozzle; 6) Control, regulation and defence of reactor has being carried out on stand system

Detection and mapping of organic molecules in Titan's atmosphere using ALMA

Science.gov (United States)

Cordiner, Martin

2016-06-01

Titan's atmospheric photochemistry results in the production of a wide range of organic molecules, including hydrocarbons, nitriles, aromatics and other complex species of possible pre-biotic relevance. Studies of Titan's atmospheric chemistry thus provide a unique opportunity to explore the origin and evolution of organic matter in primitive (terrestrial) planetary atmospheres. The Atacama Large Millimeter/submillimeter Array (ALMA) is a powerful new facility, well suited to the study of molecular emission from Titan's upper and middle-atmosphere. Results will be presented from our ongoing studies of Titan using ALMA data obtained during the period 2012-2014 [1,2], including detection and mapping of emission from C2H5CN, HNC, HC3N, CH3CN and CH3CCH. In addition, combining data from multiple ALMA Band 6 observations, we obtained high-resolution spectra with unprecedented sensitivity, enabling the first detection of C2H3CN (vinyl cyanide) on Titan, and derived a mean C2H3CN C2H5CN abundance ratio above 300 km of 0.3. Vinyl cyanide has recently been investigated as a possible constituent of (pre-biotic) vesicle membranes in Titan's liquid CH4 oceans [3]. Radiative transfer models and possible chemical formation pathways for the detected molecules will be discussed. ALMA observations provide instantaneous snapshot mapping of Titan's entire Earth-facing hemisphere for gases inaccessible to previous studies, and therefore provide new insights into photochemical production and transport, particularly at higher altitudes. Our maps show spatially resolved peaks in Titan's northern and southern hemispheres, consistent with the molecular distributions found in previous studies at infrared wavelengths by Voyager and Cassini, but high-altitude longitudinal asymmetries in our nitrile data indicate that the mesosphere may be more spatially variable than previously thought.

Vibronic coupling in ionized organic molecules. Structural distortions and chemical reactions

International Nuclear Information System (INIS)

Williams, F.

2002-01-01

Complete text of publication follows. Ionized organic molecules (radical cations, RC) are prone to undergo vibronic coupling whenever there is a relatively small energy gap ( 2v point group of the neutral parent molecule by twisting at the olefinic π bond to the lower C 2 symmetry in the RC (Chem. Eur. J. 2002, 8, 1074). These experiments clearly revealed a double minimum in the potential energy surface along the a 2 torsional mode. This is in accord with the coupling of the 2 B 1 and 2 B 2 Born-Oppenheimer states in C 2v symmetry, this mixing of the 2 B 1 π-ionized ground state and the 2 B 2 δ-ionized excited state being facilitated by the low (∼ 1.0 eV) gap between these states, as estimated from photoelectron spectroscopy. Turning to the second class of RC where unimolecular rearrangement reactions are promoted by vibronic interaction, several cases have emerged where the rearrangement would not be expected if it were based only on the ground-state properties of the RC. It was found (Chem. Phy. Lett. 1988, 143, 521) that the ethylene oxide RC undergoes C-C ring opening to the oxallyl species despite the fact that the ground state corresponds to ionization from the nonbonding oxygen π lone-pair orbital. The reaction develops excited-state character as a result of the vibronic mixing so that the activation barrier to ring opening is lowered. We will discuss the unusual rearrangements of the bicyclo[1.1.1.]pentane and [1.1.1]propellane RC from a similar perspective, emphasis being placed on the decisive role of symmetry in predicting the course of these rearrangements. We illustrate how this approach can reconcile conflicting considerations on some of the 'unexpected' reaction pathways followed by highly strained organic RC

Complex organic molecules in strongly UV-irradiated gas

Science.gov (United States)

Cuadrado, S.; Goicoechea, J. R.; Cernicharo, J.; Fuente, A.; Pety, J.; Tercero, B.

2017-07-01

We investigate the presence of complex organic molecules (COMs) in strongly UV-irradiated interstellar molecular gas. We have carried out a complete millimetre (mm) line survey using the IRAM 30 m telescope towards the edge of the Orion Bar photodissociation region (PDR), close to the H2 dissociation front, a position irradiated by a very intense far-UV (FUV) radiation field. These observations have been complemented with 8.5'' resolution maps of the H2CO JKa,Kc = 51,5 → 41,4 and C18O J = 3 → 2 emission at 0.9 mm. Despite being a harsh environment, we detect more than 250 lines from COMs and related precursors: H2CO, CH3OH, HCO, H2CCO, CH3CHO, H2CS, HCOOH, CH3CN, CH2NH, HNCO, H213CO, and HC3N (in decreasing order of abundance). For each species, the large number of detected lines allowed us to accurately constrain their rotational temperatures (Trot) and column densities (N). Owing to subthermal excitation and intricate spectroscopy of some COMs (symmetric- and asymmetric-top molecules such as CH3CN and H2CO, respectively), a correct determination of N and Trot requires building rotational population diagrams of their rotational ladders separately. The inferred column densities are in the 1011-1013 cm-2 range. We also provide accurate upper limit abundances for chemically related molecules that might have been expected, but are not conclusively detected at the edge of the PDR (HDCO, CH3O, CH3NC, CH3CCH, CH3OCH3, HCOOCH3, CH3CH2OH, CH3CH2CN, and CH2CHCN). A non-thermodynamic equilibrium excitation analysis for molecules with known collisional rate coefficients suggests that some COMs arise from different PDR layers but we cannot resolve them spatially. In particular, H2CO and CH3CN survive in the extended gas directly exposed to the strong FUV flux (Tk = 150-250 K and Td≳ 60 K), whereas CH3OH only arises from denser and cooler gas clumps in the more shielded PDR interior (Tk = 40-50 K). The non-detection of HDCO towards the PDR edge is consistent with the

Organic molecules as tools to control the growth, surface structure, and redox activity of colloidal quantum dots.

Science.gov (United States)

Weiss, Emily A

2013-11-19

In order to achieve efficient and reliable technology that can harness solar energy, the behavior of electrons and energy at interfaces between different types or phases of materials must be understood. Conversion of light to chemical or electrical potential in condensed phase systems requires gradients in free energy that allow the movement of energy or charge carriers and facilitate redox reactions and dissociation of photoexcited states (excitons) into free charge carriers. Such free energy gradients are present at interfaces between solid and liquid phases or between inorganic and organic materials. Nanostructured materials have a higher density of these interfaces than bulk materials. Nanostructured materials, however, have a structural and chemical complexity that does not exist in bulk materials, which presents a difficult challenge: to lower or eliminate energy barriers to electron and energy flux that inevitably result from forcing different materials to meet in a spatial region of atomic dimensions. Chemical functionalization of nanostructured materials is perhaps the most versatile and powerful strategy for controlling the potential energy landscape of their interfaces and for minimizing losses in energy conversion efficiency due to interfacial structural and electronic defects. Colloidal quantum dots are semiconductor nanocrystals synthesized with wet-chemical methods and coated in organic molecules. Chemists can use these model systems to study the effects of chemical functionalization of nanoscale organic/inorganic interfaces on the optical and electronic properties of a nanostructured material, and the behavior of electrons and energy at interfaces. The optical and electronic properties of colloidal quantum dots have an intense sensitivity to their surface chemistry, and their organic adlayers make them dispersible in solvent. This allows researchers to use high signal-to-noise solution-phase spectroscopy to study processes at interfaces. In this

Layered Zinc Hydroxide Salts Intercalated with Anionic Surfactants and Adsolubilized with UV Absorbing Organic Molecules

OpenAIRE

Cursino,Ana C. T.; Rives,Vicente; Carlos,Luís D.; Rocha,João; Wypych,Fernando

2015-01-01

Two anionic surfactants, dodecylsulfate (DDS) and dodecylbenzenesulfonate (DBS), were intercalated into layered zinc hydroxide salts (LHS) using the direct alkaline co-precipitation method, and characterized by powder X-ray diffraction (PXRD), Fourier-transform infrared (FTIR) and thermogravimetric analysis/differential thermal analysis (TGA/DTA). Different UV-absorbing organic molecules, like salicylates, cinnamates and benzophenones, were adsolubilized in the LHS interlayer following two di...

Inkjet-Printed Small-Molecule Organic Light-Emitting Diodes: Halogen-Free Inks, Printing Optimization, and Large-Area Patterning.

Science.gov (United States)

Zhou, Lu; Yang, Lei; Yu, Mengjie; Jiang, Yi; Liu, Cheng-Fang; Lai, Wen-Yong; Huang, Wei

2017-11-22

Manufacturing small-molecule organic light-emitting diodes (OLEDs) via inkjet printing is rather attractive for realizing high-efficiency and long-life-span devices, yet it is challenging. In this paper, we present our efforts on systematical investigation and optimization of the ink properties and the printing process to enable facile inkjet printing of conjugated light-emitting small molecules. Various factors on influencing the inkjet-printed film quality during the droplet generation, the ink spreading on the substrates, and its solidification processes have been systematically investigated and optimized. Consequently, halogen-free inks have been developed and large-area patterning inkjet printing on flexible substrates with efficient blue emission has been successfully demonstrated. Moreover, OLEDs manufactured by inkjet printing the light-emitting small molecules manifested superior performance as compared with their corresponding spin-cast counterparts.

Prototype-based models in machine learning.

Science.gov (United States)

Biehl, Michael; Hammer, Barbara; Villmann, Thomas

2016-01-01

An overview is given of prototype-based models in machine learning. In this framework, observations, i.e., data, are stored in terms of typical representatives. Together with a suitable measure of similarity, the systems can be employed in the context of unsupervised and supervised analysis of potentially high-dimensional, complex datasets. We discuss basic schemes of competitive vector quantization as well as the so-called neural gas approach and Kohonen's topology-preserving self-organizing map. Supervised learning in prototype systems is exemplified in terms of learning vector quantization. Most frequently, the familiar Euclidean distance serves as a dissimilarity measure. We present extensions of the framework to nonstandard measures and give an introduction to the use of adaptive distances in relevance learning. © 2016 Wiley Periodicals, Inc.

The Effects of Different Electron-Phonon Couplings on the Spectral and Transport Properties of Small Molecule Single-Crystal Organic Semiconductors

Directory of Open Access Journals (Sweden)

Carmine Antonio Perroni

2014-03-01

Full Text Available Spectral and transport properties of small molecule single-crystal organic semiconductors have been theoretically analyzed focusing on oligoacenes, in particular on the series from naphthalene to rubrene and pentacene, aiming to show that the inclusion of different electron-phonon couplings is of paramount importance to interpret accurately the properties of prototype organic semiconductors. While in the case of rubrene, the coupling between charge carriers and low frequency inter-molecular modes is sufficient for a satisfactory description of spectral and transport properties, the inclusion of electron coupling to both low-frequency inter-molecular and high-frequency intra-molecular vibrational modes is needed to account for the temperature dependence of transport properties in smaller oligoacenes. For rubrene, a very accurate analysis in the relevant experimental configuration has allowed for the clarification of the origin of the temperature-dependent mobility observed in these organic semiconductors. With increasing temperature, the chemical potential moves into the tail of the density of states corresponding to localized states, but this is not enough to drive the system into an insulating state. The mobility along different crystallographic directions has been calculated, including vertex corrections that give rise to a transport lifetime one order of magnitude smaller than the spectral lifetime of the states involved in the transport mechanism. The mobility always exhibits a power-law behavior as a function of temperature, in agreement with experiments in rubrene. In systems gated with polarizable dielectrics, the electron coupling to interface vibrational modes of the gate has to be included in addition to the intrinsic electron-phonon interaction. While the intrinsic bulk electron-phonon interaction affects the behavior of mobility in the coherent regime below room temperature, the coupling with interface modes is dominant for the

Single-molecule conductivity of non-redox and redox molecules at pure and gold-mined Au(111)-electrode surfaces

DEFF Research Database (Denmark)

Zhang, Jingdong; Chi, Qijin; Ulstrup, Jens

The structure, two-dimensional organization, and function of molecules immobilized on solid surfaces can be addressed in a degree of detail that has reached the level of the single-molecule. In this context redox molecules are “smart” molecules adding sophisticated electronic function. Redox meta...

Enhancing experience prototyping by the help of mixed-fidelity prototypes

OpenAIRE

Yasar, Ansar-Ul-Haque

2007-01-01

In this research review I undertook the problem related to the usage of a new concept known as the Mixed- Fidelity Prototype which is a mixture of its predecessors Low- and High- Fidelity Prototypes in Experience Prototyping. Experience Prototyping is a good way to explore, communicate and interact with the designs we develop like experiencing cycling on the ice, although the mood, snow conditions, bicycle type and many other factors really matter and tend to change with time. Experience Prot...

Prototype Hanford Surface Barrier: Design basis document

International Nuclear Information System (INIS)

Myers, D.R.; Duranceau, D.A.

1994-11-01

The Hanford Site Surface Barrier Development Program (BDP) was organized in 1985 to develop the technology needed to provide a long-term surface barrier capability for the Hanford Site and other arid sites. This document provides the basis of the prototype barrier. Engineers and scientists have momentarily frozen evolving barrier designs and incorporated the latest findings from BDP tasks. The design and construction of the prototype barrier has required that all of the various components of the barrier be brought together into an integrated system. This integration is particularly important because some of the components of the protective barreir have been developed independently of other barreir components. This document serves as the baseline by which future modifications or other barrier designs can be compared. Also, this document contains the minutes of meeting convened during the definitive design process in which critical decisions affecting the prototype barrier's design were made and the construction drawings

Measurement of the conductance properties of single organic molecules using gold nanoparticles

Science.gov (United States)

Gordin, Yoav

In this work we describe the development and application of a new method for the electrical conductance measurement of single molecules. The issue of reliable theoretical modeling of molecular electronic transport is still very much in debate. The experimental methods used in the field are difficult to realize and interpret; most have very low yield, preventing proper statistical analysis and many have problems in the researchers' ability to characterize the system properly. We address this issue by using self assembly of gold nanoparticle-molecule-gold nanoparticle objects called dimers. This method allows fabrication of molecular junctions with greater ease; moreover it allows individual characterization of the various elements of the junction, removing much of the uncertainties that exist in this kind of measurements. We make use of home grown gold nanoparticles with a few tens of nanometer diameter to form the hybrid dimers. The dimers are large enough to connect between electrodes fabricated using electron beam lithography and to measure the electric properties of the molecule. We have invested significant effort in the characterization of the system, ensuring that the dimers are indeed bridged by the molecules, and that the chances that more than a single molecule exists in a dimer are negligibly small. We have made measurements on single gold nanoparticles, to characterize their properties separately from those of the molecule. These measurements have allowed us to observe single electron transistor (SET) behavior, resulting from the requirement that electrons charge the nanoparticle during transport. We have shown that the energy associated with this charging scales with nanoparticle size as expected. We have performed measurements on single organic molecules, showing that there is a very strong influence of molecular conjugation (the way electronic orbitals are spread along the molecular backbone) on its conductance. The molecules with broken conjugation

Signatures of dynamics in charge transport through organic molecules; Dynamisches Verhalten beim Ladungstransport durch organische Molekuele

Energy Technology Data Exchange (ETDEWEB)

Secker, Daniel

2008-06-03

The aim of the thesis at hand was to investigate dynamical behaviour in charge transport through organic molecules experimentally with the help of the mechanically controlled break junction (MCBJ) technique. the thesis concentrates on the complex interaction between the molecular contact configuration and the electronic structure. it is shown that by variation of the electrode distance and so by a manipulation of the molecule and contact configuration the electronic structure as well as the coupling between the molecule and the electrodes is affected. The latter statement is an additional hint how closely I-V-characteristics depend on the molecular contact configuration. Depending on the applied voltage and so the electric field there are two different configurations preferred by the molecular contact. A potential barrier between these two states is the origin of the hysteresis. A central part of the thesis is dealing with measurements of the current noise. Finally it can be concluded that the detailed discussion reveals the strong effect of dynamical interactions between the atomic configuration of the molecular contact and the electronic structure on the charge transport in single molecule junctions. (orig.)

Multivariate Metal-Organic Frameworks for Dialing-in the Binding and Programming the Release of Drug Molecules.

Science.gov (United States)

Dong, Zhiyue; Sun, Yangzesheng; Chu, Jun; Zhang, Xianzheng; Deng, Hexiang

2017-10-11

We report the control of guest release profiles by dialing-in desirable interactions between guest molecules and pores in metal-organic frameworks (MOFs). The interactions can be derived by the rate constants that were quantitatively correlated with the type of functional group and its proportion in the porous structure; thus the release of guest molecules can be predicted and programmed. Specifically, three probe molecules (ibuprofen, rhodamine B, and doxorubicin) were studied in a series of robust and mesoporous MOFs with multiple functional groups [MIL-101(Fe)-(NH 2 ) x , MIL-101(Fe)-(C 4 H 4 ) x , and MIL-101(Fe)-(C 4 H 4 ) x (NH 2 ) 1-x ]. The release rate can be adjusted by 32-fold [rhodamine from MIL-101(Fe)-(NH 2 ) x ], and the time of release peak can be shifted by up to 12 days over a 40-day release period [doxorubicin from MIL-101(Fe)-(C 4 H 4 ) x (NH 2 ) 1-x ], which was not obtained in the physical mixture of the single component MOF counterparts nor in other porous materials. The corelease of two pro-drug molecules (ibuprofen and doxorubicin) was also achieved.

Developing powerful tritide technique: Organic and biological molecule labeling

International Nuclear Information System (INIS)

Anon.

1991-01-01

Complex hydrides are very important reagents in organic synthesis due to the range of reducing powers and selectivities available from different agents. Unfortunately, the availability of these compounds for radiosynthesis has been extremely limited due to the difficulty of making them with adequate levels of tritium. Investigators at the Lawrence Berkeley Laboratory (LBL) National Tritium Labeling Facility have developed a new addition to the repertoire of the tritium-labeling chemist. The new method allows site-specific incorporation of tritium into organic and biological molecules by efficient reduction processes. Exceptionally reactive and selective reducing agents are prepared and used for labeling in a on-pot process. Three new tritide reagents - supertritide (lithium triethyl borotritide), LiAlT 4 (lithium aluminum tritide), and L-Selectride (sterically hindered lithium tri-sec-butyl borotritide) - have been synthesized at carrier-free levels, and have been demonstrated to be fully reactive. The availability of these versatile and reactive reagents gives the tritium radiochemist great control over chemoselectivity and stereoselectivity. The LBL tritide reagents can drive numerous conventional chemical reactions, and have been used to reduce p-toluene sulfonates, amides, lactones, esters, and aldehydes. These reactions produce good yields and result in products with maximum specific activities. The reagents clearly exhibit superior reactivity and may be used in many more synthetic processes than sodium borohydride, which is the currently used reagent. In addition, tritide reagents such as L-selectride have been shown to give greater control over stereochemistry and selectivity than sodium borohydride

Prototype-based analysis of GAMA galaxy catalogue data

NARCIS (Netherlands)

Nolte, A.; Wang, L.; Biehl, M; Verleysen, Michel

2018-01-01

We present a prototype-based machine learning analysis of labeled galaxy catalogue data containing parameters from the Galaxy and Mass Assembly (GAMA) survey. Using both an unsupervised and supervised method, the Self-Organizing Map and Generalized Relevance Matrix Learning Vec- tor Quantization, we

Elaboration on an Integrated Architecture and Requirement Practice: Prototyping with Quality Attribute Focus

Science.gov (United States)

2013-05-01

release level prototyping as:  The R&D prototype is typically funded by the organization, rather than the client .  The work is done in an R&D...performance) with hopes that this capability could be offered to multiple clients . The clustering prototype is developed in the organization’s R&D...ICSE Conference 2013) [5] A. Martini, L. Pareto , and J. Bosch, “Enablers and inhibitors for speed with reuse,” Proceedings of the 16th Software

Encapsulation of polymer photovoltaic prototypes

Energy Technology Data Exchange (ETDEWEB)

Krebs, Frederik C. [The Danish Polymer Centre, RISOE National Laboratory, P.O. Box 49, DK-4000 Roskilde (Denmark)

2006-12-15

A simple and efficient method for the encapsulation of polymer and organic photovoltaic prototypes is presented. The method employs device preparation on glass substrates with subsequent sealing using glass fiber reinforced thermosetting epoxy (prepreg) against a back plate. The method allows for transporting oxygen and water sensitive devices outside a glove box environment after sealing and enables sharing of devices between research groups such that efficiency and stability can be evaluated in different laboratories. (author)

Organic Zeolite Analogues Based on Multi-Component Liquid Crystals: Recognition and Transformation of Molecules within Constrained Environments

Directory of Open Access Journals (Sweden)

Yasuhiro Ishida

2011-01-01

Full Text Available In liquid crystals (LCs, molecules are confined in peculiar environments, where ordered alignment and certain mobility are realized at the same time. Considering these characteristics, the idea of “controlling molecular events within LC media” seems reasonable. As a suitable system for investigating this challenge, we have recently developed a new class of ionic LCs; the salts of amphiphilic carboxylic acids with 2-amino alcohols, or those of carboxylic acids with amphiphilic 2-amino alcohols, have a strong tendency to exhibit thermotropic LC phases. Because of the noncovalent nature of the interaction between molecules, one of the two components can easily be exchanged with, or transformed into, another molecule, without distorting the original LC architecture. In addition, both components are common organic molecules, and a variety of compounds are easily available. Taking advantage of these characteristics, we have succeeded in applying two‑component LCs as chiral media for molecular recognition and reactions. This review presents an overview of our recent studies, together with notable reports related to this field.

Probing the emitter site of Renilla luciferase using small organic molecules; an attempt to understand the molecular architecture of the emitter site.

Science.gov (United States)

Salehi, Farajollah; Emamzadeh, Rahman; Nazari, Mahboobeh; Rasa, Seyed Mohammad Mahdi

2016-12-01

Renilla luciferase is a sensitive enzyme and has wide applications in biotechnology such as drug screening. Previous studies have tried to show the catalytic residues, nevertheless, the accurate architecture and molecular behavior of its emitter site remains uncharacterized. In this study, the activity of Renilla luciferase, in the presence of two small organic molecules including dimethyl sulfoxide (DMSO) and isopropanol was considered and the structure was studied by circular dichroism (CD) and fluorescence spectroscopy. Moreover, the interaction of small organic molecules with the Renilla luciferase was studied using molecular dynamics simulations. Kinetics studies showed that at low concentration of DMSO (16.6-66mM) and isopropanol (19.3-76mM) the K m changed and a competitive inhibition pattern was observed. Moreover, spectroscopy studies reveled that the changes of activity of Renilla luciferase in the presence of low concentrations of small organic molecules was not associated with structural collapse or severe changes in the enzyme conformation. Molecular dynamics simulations indicated that DMSO and isopropanol, as probing molecules, were both able to bind to the emitter site and remained with the residues of the emitter site. Based on the probing data, the architecture of the emitter site in the "non-binding" model was proposed. Copyright © 2016 Elsevier B.V. All rights reserved.

Fiscal 1999 project for research and development of industrial and scientific technologies. Report on the achievements on the 'research and development of an ultimate atom and molecule manipulation technology' (Development of a technology to analyze and manipulate DNAs at high efficiency); 1999 nendo genshi bunshi kyokugen sosa gijutsu no kenkyu kaihatsu seika hokokusho. DNA nado kokoritsu kaiseki sosa gijutsu kaihatsu

Energy Technology Data Exchange (ETDEWEB)

NONE

2000-03-01

In the 'research and development of an ultimate atom and molecule manipulation technology', research has been made on an organic atom and molecule identification and manipulation technology and a dynamic organic molecule simulation technology. This paper summarizes the achievements in fiscal 1999. In the magnetic force controlling AFM for the force spectroscopy aimed at non-destructive atom and molecule identification, a prototype cantilever was fabricated that can excite and detect displacement in lateral direction and is suitable for friction measurement. The SrO surface and TiO2 surface of SrTiO{sub 3}. A carbon nano-tube was employed as a probe. In addition, the molecule inserting SAM technology was used to have developed a technology to measure electric conductivity inside and between molecules. With an aim at realizing a high-speed DNA base arrangement analyzing method, research is being performed upon noticing the single molecule method based on the light measuring method using the single molecule imaging as the base and the scanning probe microscope method. For the dynamic organic molecule simulation technology, theoretical analysis was advanced on synthesis of methanol on copper surface. (NEDO)

Investigating the role of implicit prototypes in the prototype willingness model.

Science.gov (United States)

Howell, Jennifer L; Ratliff, Kate A

2017-06-01

One useful theory to predict health behavior is the prototype-willingness model (PWM), which posits that people are more willing to engage in behavior to the extent that they have a positive view of the prototypical person who performs that behavior. The goal of the present research is to test whether adding an implicit measure of prototype favorability might improve explanatory power in the PWM. Two studies examined whether implicit prototype favorability uniquely predicted White women's intentions to engage in healthy sun behavior over the next 3-6 months, and their willingness to engage in risky sun behavior, should the opportunity arise. The results suggested that implicit prototype favorability, particularly implicit prototypes of those who engage in risky UV-related behaviors, uniquely predicted intentions to engage in healthy sun behavior and willingness to engage in risky sun behavior in the PWM.

Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes

KAUST Repository

Sutton, Christopher

2015-10-30

Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic chemistry, determine not only the molecular packing but also the resulting electronic, optical, and mechanical properties of materials derived from π-conjugated molecules, oligomers, and polymers. Here, we provide an overview of the theoretical underpinnings of noncovalent intermolecular interactions and briefly discuss the computational chemistry approaches used to understand the magnitude of these interactions. These methodologies are then exploited to illustrate how noncovalent intermolecular interactions impact important electronic properties-such as the electronic coupling between adjacent molecules, a key parameter for charge-carrier transport-through a comparison between the prototype organic semiconductor pentacene with a series of N-substituted heteropentacenes. Incorporating an understanding of these interactions into the design of organic semiconductors can assist in developing novel materials systems from this fascinating molecular class. © 2015 American Chemical Society.

Exploring Charge Transport in Guest Molecule Infiltrated Cu₃(BTC)₂ Metal Organic Framework

Energy Technology Data Exchange (ETDEWEB)

Leonard, Francois Leonard [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Stavila, Vitalie [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Allendorf, Mark D. [Sandia National Lab. (SNL-CA), Livermore, CA (United States)

2014-09-01

The goal of this Exploratory Express project was to expand the understanding of the physical properties of our recently discovered class of materials consisting of metal-organic frameworks with electroactive ‘guest’ molecules that together form an electrically conducting charge-transfer complex (molecule@MOF). Thin films of Cu₃(BTC)₂ were grown on fused silica using solution step-by-step growth and were infiltrated with the molecule tetracyanoquinodimethane (TCNQ). The infiltrated MOF films were extensively characterized using optical microscopy, scanning electron microscopy, Raman spectroscopy, electrical conductivity, and thermoelectric properties. Thermopower measurements on TCNQ@Cu₃(BTC)₂ revealed a positive Seebeck coefficient of ~400 μV/k, indicating that holes are the primary carriers in this material. The high value of the Seebeck coefficient and the expected low thermal conductivity suggest that molecule@MOF materials may be attractive for thermoelectric power conversion applications requiring low cost, solution-processable, and non-toxic active materials.

Software Prototyping

Science.gov (United States)

Del Fiol, Guilherme; Hanseler, Haley; Crouch, Barbara Insley; Cummins, Mollie R.

2016-01-01

Summary Background Health information exchange (HIE) between Poison Control Centers (PCCs) and Emergency Departments (EDs) could improve care of poisoned patients. However, PCC information systems are not designed to facilitate HIE with EDs; therefore, we are developing specialized software to support HIE within the normal workflow of the PCC using user-centered design and rapid prototyping. Objective To describe the design of an HIE dashboard and the refinement of user requirements through rapid prototyping. Methods Using previously elicited user requirements, we designed low-fidelity sketches of designs on paper with iterative refinement. Next, we designed an interactive high-fidelity prototype and conducted scenario-based usability tests with end users. Users were asked to think aloud while accomplishing tasks related to a case vignette. After testing, the users provided feedback and evaluated the prototype using the System Usability Scale (SUS). Results Survey results from three users provided useful feedback that was then incorporated into the design. After achieving a stable design, we used the prototype itself as the specification for development of the actual software. Benefits of prototyping included having 1) subject-matter experts heavily involved with the design; 2) flexibility to make rapid changes, 3) the ability to minimize software development efforts early in the design stage; 4) rapid finalization of requirements; 5) early visualization of designs; 6) and a powerful vehicle for communication of the design to the programmers. Challenges included 1) time and effort to develop the prototypes and case scenarios; 2) no simulation of system performance; 3) not having all proposed functionality available in the final product; and 4) missing needed data elements in the PCC information system. PMID:27081404

Improved efficiency in organic/inorganic hybrid solar cells by interfacial modification of ZnO nanowires with small molecules

International Nuclear Information System (INIS)

Chang, Sehoon; Park, Hyesung; Cheng, Jayce J; Rekemeyer, Paul H; Gradečak, Silvija

2014-01-01

We demonstrate improved photovoltaic performance of ZnO nanowire/poly(3-hexylthiophene) (P3HT) nanofiber hybrid devices using an interfacial modification of ZnO nanowires. Formation of cascade energy levels between the ZnO nanowire and P3HT nanofiber was achieved by interfacial modification of ZnO nanowires using small molecules tetraphenyldibenzoperiflanthene (DBP) and 3,4,9,10-perylenetetracarboxylic bisbenzimidazole (PTCBI). The successful demonstration of improved device performance owing to the cascade energy levels by small molecule modification is a promising approach toward highly efficient organic/inorganic hybrid solar cells. (paper)

Assessment of Density-Functional Tight-Binding Ionization Potentials and Electron Affinities of Molecules of Interest for Organic Solar Cells Against First-Principles GW Calculations

Directory of Open Access Journals (Sweden)

Ala Aldin M. H. M. Darghouth

2015-12-01

Full Text Available Ionization potentials (IPs and electron affinities (EAs are important quantities input into most models for calculating the open-circuit voltage (Voc of organic solar cells. We assess the semi-empirical density-functional tight-binding (DFTB method with the third-order self-consistent charge (SCC correction and the 3ob parameter set (the third-order DFTB (DFTB3 organic and biochemistry parameter set against experiments (for smaller molecules and against first-principles GW (Green’s function, G, times the screened potential, W calculations (for larger molecules of interest in organic electronics for the calculation of IPs and EAs. Since GW calculations are relatively new for molecules of this size, we have also taken care to validate these calculations against experiments. As expected, DFTB is found to behave very much like density-functional theory (DFT, but with some loss of accuracy in predicting IPs and EAs. For small molecules, the best results were found with ΔSCF (Δ self-consistent field SCC-DFTB calculations for first IPs (good to ± 0.649 eV. When considering several IPs of the same molecule, it is convenient to use the negative of the orbital energies (which we refer to as Koopmans’ theorem (KT IPs as an indication of trends. Linear regression analysis shows that KT SCC-DFTB IPs are nearly as accurate as ΔSCF SCC-DFTB eigenvalues (± 0.852 eV for first IPs, but ± 0.706 eV for all of the IPs considered here for small molecules. For larger molecules, SCC-DFTB was also the ideal choice with IP/EA errors of ± 0.489/0.740 eV from ΔSCF calculations and of ± 0.326/0.458 eV from (KT orbital energies. Interestingly, the linear least squares fit for the KT IPs of the larger molecules also proves to have good predictive value for the lower energy KT IPs of smaller molecules, with significant deviations appearing only for IPs of 15–20 eV or larger. We believe that this quantitative analysis of errors in SCC-DFTB IPs and EAs may be of

Strategy to discover diverse optimal molecules in the small molecule universe.

Science.gov (United States)

Rupakheti, Chetan; Virshup, Aaron; Yang, Weitao; Beratan, David N

2015-03-23

The small molecule universe (SMU) is defined as a set of over 10(60) synthetically feasible organic molecules with molecular weight less than ∼500 Da. Exhaustive enumerations and evaluation of all SMU molecules for the purpose of discovering favorable structures is impossible. We take a stochastic approach and extend the ACSESS framework ( Virshup et al. J. Am. Chem. Soc. 2013 , 135 , 7296 - 7303 ) to develop diversity oriented molecular libraries that can generate a set of compounds that is representative of the small molecule universe and that also biases the library toward favorable physical property values. We show that the approach is efficient compared to exhaustive enumeration and to existing evolutionary algorithms for generating such libraries by testing in the NKp fitness landscape model and in the fully enumerated GDB-9 chemical universe containing 3 × 10(5) molecules.

Immunological detection of small organic molecules in the presence of perchlorates: relevance to the life marker chip and life detection on Mars.

Science.gov (United States)

Rix, Catherine S; Sims, Mark R; Cullen, David C

2011-11-01

The proposed ExoMars mission, due to launch in 2018, aims to look for evidence of extant and extinct life in martian rocks and regolith. Previous attempts to detect organic molecules of biological or abiotic origin on Mars have been unsuccessful, which may be attributable to destruction of these molecules by perchlorate salts during pyrolysis sample extraction techniques. Organic molecules can also be extracted and measured with solvent-based systems. The ExoMars payload includes the Life Marker Chip (LMC) instrument, capable of detecting biomarker molecules of extant and extinct Earth-like life in liquid extracts of martian samples with an antibody microarray assay. The aim of the work reported here was to investigate whether the presence of perchlorate salts, at levels similar to those at the NASA Phoenix landing site, would compromise the LMC extraction and detection method. To test this, we implemented an LMC-representative sample extraction process with an LMC-representative antibody assay and used these to extract and analyze a model sample that consisted of a Mars analog sample matrix (JSC Mars-1) spiked with a representative organic molecular target (pyrene, an example of abiotic meteoritic infall targets) in the presence of perchlorate salts. We found no significant change in immunoassay function when using pyrene standards with added perchlorate salts. When model samples spiked with perchlorate salts were subjected to an LMC-representative liquid extraction, immunoassays functioned in a liquid extract and detected extracted pyrene. For the same model sample matrix without perchlorate salts, we observed anomalous assay signals that coincided with yellow coloration of the extracts. This unexpected observation is being studied further. This initial study indicates that the presence of perchlorate salts, at levels similar to those detected at the NASA Phoenix landing site, is unlikely to prevent the LMC from extracting and detecting organic molecules from

Prototypes, Exemplars, and the Natural History of Categorization

Science.gov (United States)

Smith, J. David

2013-01-01

The article explores—from a utility/adaptation perspective—the role of prototype and exemplar processes in categorization. The author surveys important category tasks within the categorization literature from the perspective of the optimality of applying prototype and exemplar processes. Formal simulations reveal that organisms will often (not always!) receive more useful signals about category belongingness if they average their exemplar experience into a prototype and use this as the comparative standard for categorization. This survey then provides the theoretical context for considering the evolution of cognitive systems for categorization. In the article’s final sections, the author reviews recent research on the performance of nonhuman primates and humans in the tasks analyzed in the article. Diverse species share operating principles, default commitments, and processing weaknesses in categorization. From these commonalities, it may be possible to infer some properties of the categorization ecology these species generally experienced during cognitive evolution. PMID:24005828

Nanoscale charge localization induced by random orientations of organic molecules in hybrid perovskite CH3NH3PbI3

Science.gov (United States)

Ma, Jie; Wang, Lin-Wang

2015-03-01

Perovskite-based solar cells have achieved high solar-energy conversion efficiencies and attracted wide attentions nowadays. Despite the rapid progress in solar-cell devices, many fundamental issues of the hybrid perovskites have not been fully understood. Experimentally, it is well known that in CH3NH3PbI3, the organic molecules CH3NH3 are randomly orientated at the room temperature, but the impact of the random molecular orientation has not been investigated. Using linear-scaling ab-initiomethods, we have calculated the electronic structures of the tetragonal phase of CH3NH3PbI3 with randomly orientated organic molecules in large supercells up to ~20,000 atoms. Due to the dipole moment of the organic molecule, the random orientation creates a novel system with long-range potential fluctuations unlike alloys or other conventional disordered systems. We find that the charge densities of the conduction-band minimum and the valence-band maximum are localized separately in nanoscales due to the potential fluctuations. The charge localization causes electron-hole separation and reduces carrier recombination rates, which may contribute to the long carrier lifetime observed in experiments. We have also proposed a model to explain the charge localization.

Prototypic and Arkypallidal Neurons in the Dopamine-Intact External Globus Pallidus

Science.gov (United States)

Abdi, Azzedine; Mallet, Nicolas; Mohamed, Foad Y.; Sharott, Andrew; Dodson, Paul D.; Nakamura, Kouichi C.; Suri, Sana; Avery, Sophie V.; Larvin, Joseph T.; Garas, Farid N.; Garas, Shady N.; Vinciati, Federica; Morin, Stéphanie; Bezard, Erwan

2015-01-01

Studies in dopamine-depleted rats indicate that the external globus pallidus (GPe) contains two main types of GABAergic projection cell; so-called “prototypic” and “arkypallidal” neurons. Here, we used correlative anatomical and electrophysiological approaches in rats to determine whether and how this dichotomous organization applies to the dopamine-intact GPe. Prototypic neurons coexpressed the transcription factors Nkx2-1 and Lhx6, comprised approximately two-thirds of all GPe neurons, and were the major GPe cell type innervating the subthalamic nucleus (STN). In contrast, arkypallidal neurons expressed the transcription factor FoxP2, constituted just over one-fourth of GPe neurons, and innervated the striatum but not STN. In anesthetized dopamine-intact rats, molecularly identified prototypic neurons fired at relatively high rates and with high regularity, regardless of brain state (slow-wave activity or spontaneous activation). On average, arkypallidal neurons fired at lower rates and regularities than prototypic neurons, and the two cell types could be further distinguished by the temporal coupling of their firing to ongoing cortical oscillations. Complementing the activity differences observed in vivo, the autonomous firing of identified arkypallidal neurons in vitro was slower and more variable than that of prototypic neurons, which tallied with arkypallidal neurons displaying lower amplitudes of a “persistent” sodium current important for such pacemaking. Arkypallidal neurons also exhibited weaker driven and rebound firing compared with prototypic neurons. In conclusion, our data support the concept that a dichotomous functional organization, as actioned by arkypallidal and prototypic neurons with specialized molecular, structural, and physiological properties, is fundamental to the operations of the dopamine-intact GPe. PMID:25926446

Small molecules as tracers in atmospheric secondary organic aerosol

Science.gov (United States)

Yu, Ge

Secondary organic aerosol (SOA), formed from in-air oxidation of volatile organic compounds, greatly affects human health and climate. Although substantial research has been devoted to SOA formation and evolution, the modeled and lab-generated SOA are still low in mass and degree of oxidation compared to ambient measurements. In order to compensate for these discrepancies, the aqueous processing pathway has been brought to attention. The atmospheric waters serve as aqueous reaction media for dissolved organics to undergo further oxidation, oligomerization, or other functionalization reactions, which decreases the vapor pressure while increasing the oxidation state of carbon atoms. Field evidence for aqueous processing requires the identification of tracer products such as organosulfates. We synthesized the standards for two organosulfates, glycolic acid sulfate and lactic acid sulfate, in order to measure their aerosol-state concentration from five distinct locations via filter samples. The water-extracted filter samples were analyzed by LC-MS. Lactic acid sulfate and glycolic acid sulfate were detected in urban locations in the United States, Mexico City, and Pakistan with varied concentrations, indicating their potential as tracers. We studied the aqueous processing reaction between glyoxal and nitrogen-containing species such as ammonium and amines exclusively by NMR spectrometry. The reaction products formic acid and several imidazoles along with the quantified kinetics were reported. The brown carbon generated from these reactions were quantified optically by UV-Vis spectroscopy. The organic-phase reaction between oxygen molecule and alkenes photosensitized by alpha-dicarbonyls were studied in the same manner. We observed the fast kinetics transferring alkenes to epoxides under simulated sunlight. Statistical estimations indicate a very effective conversion of aerosol-phase alkenes to epoxides, potentially forming organosulfates in a deliquescence event and

X-ray Diffraction from Isolated and Strongly Aligned Gas-Phase Molecules with a Free-Electron Laser

DEFF Research Database (Denmark)

Küpper, Jochen; Stern, Stephan; Holmegaard, Lotte

2014-01-01

We report experimental results on x-ray diffraction of quantum-state-selected and strongly aligned ensembles of the prototypical asymmetric rotor molecule 2,5-diiodobenzonitrile using the Linac Coherent Light Source. The experiments demonstrate first steps toward a new approach to diffractive...... imaging of distinct structures of individual, isolated gas-phase molecules. We confirm several key ingredients of single molecule diffraction experiments: the abilities to detect and count individual scattered x-ray photons in single shot diffraction data, to deliver state-selected, e. g., structural......-isomer-selected, ensembles of molecules to the x-ray interaction volume, and to strongly align the scattering molecules. Our approach, using ultrashort x-ray pulses, is suitable to study ultrafast dynamics of isolated molecules....

The synthesis and properties of linear A-π-D-π-A type organic small molecule containing diketopyrrolopyrrole terminal units

Science.gov (United States)

Zhang, Shanshan; Niu, Qingfen; Sun, Tao; Li, Yang; Li, Tianduo; Liu, Haixia

2017-08-01

A novel linear A-π-D-π-A-type organic small molecule Ph2(PDPP)2 consisting diketopyrrolopyrrole (DPP) as acceptor unit, biphenylene as donor unit and acetylene unit as π-linkage has been successfully designed and synthesized. Its corresponding thermal, photophysical and electrochemical properties as well as the photoinduced charge-separation process were investigated. Ph2(PDPP)2 exhibits high thermal stability and it can be soluble in common organic solvents such as chloroform and tetrahydrofuran. The photophysical properties show that DPP2Ph2 harvests sunlight over the entire visible spectrum range in the thin-film state (300-800 nm). DPP2Ph2 has lower band gaps and appropriate energy levels to satisfy the requirement of solution-processable organic solar cells. The efficient photoinduced charge separation process was clearly observed between DPP2Ph2 with PC61BM and the Ksv value was found to be as high as 2.13 × 104 M- 1. Therefore, these excellent properties demonstrate that the designed A-π-D-π-A-type small molecule Ph2(PDPP)2 is the prospective candidate as donor material for organic photovoltaic material.

Prototype semantic infrastructure for automated small molecule classification and annotation in lipidomics.

Science.gov (United States)

Chepelev, Leonid L; Riazanov, Alexandre; Kouznetsov, Alexandre; Low, Hong Sang; Dumontier, Michel; Baker, Christopher J O

2011-07-26

The development of high-throughput experimentation has led to astronomical growth in biologically relevant lipids and lipid derivatives identified, screened, and deposited in numerous online databases. Unfortunately, efforts to annotate, classify, and analyze these chemical entities have largely remained in the hands of human curators using manual or semi-automated protocols, leaving many novel entities unclassified. Since chemical function is often closely linked to structure, accurate structure-based classification and annotation of chemical entities is imperative to understanding their functionality. As part of an exploratory study, we have investigated the utility of semantic web technologies in automated chemical classification and annotation of lipids. Our prototype framework consists of two components: an ontology and a set of federated web services that operate upon it. The formal lipid ontology we use here extends a part of the LiPrO ontology and draws on the lipid hierarchy in the LIPID MAPS database, as well as literature-derived knowledge. The federated semantic web services that operate upon this ontology are deployed within the Semantic Annotation, Discovery, and Integration (SADI) framework. Structure-based lipid classification is enacted by two core services. Firstly, a structural annotation service detects and enumerates relevant functional groups for a specified chemical structure. A second service reasons over lipid ontology class descriptions using the attributes obtained from the annotation service and identifies the appropriate lipid classification. We extend the utility of these core services by combining them with additional SADI services that retrieve associations between lipids and proteins and identify publications related to specified lipid types. We analyze the performance of SADI-enabled eicosanoid classification relative to the LIPID MAPS classification and reflect on the contribution of our integrative methodology in the context of

Prototype semantic infrastructure for automated small molecule classification and annotation in lipidomics

Directory of Open Access Journals (Sweden)

Dumontier Michel

2011-07-01

Full Text Available Abstract Background The development of high-throughput experimentation has led to astronomical growth in biologically relevant lipids and lipid derivatives identified, screened, and deposited in numerous online databases. Unfortunately, efforts to annotate, classify, and analyze these chemical entities have largely remained in the hands of human curators using manual or semi-automated protocols, leaving many novel entities unclassified. Since chemical function is often closely linked to structure, accurate structure-based classification and annotation of chemical entities is imperative to understanding their functionality. Results As part of an exploratory study, we have investigated the utility of semantic web technologies in automated chemical classification and annotation of lipids. Our prototype framework consists of two components: an ontology and a set of federated web services that operate upon it. The formal lipid ontology we use here extends a part of the LiPrO ontology and draws on the lipid hierarchy in the LIPID MAPS database, as well as literature-derived knowledge. The federated semantic web services that operate upon this ontology are deployed within the Semantic Annotation, Discovery, and Integration (SADI framework. Structure-based lipid classification is enacted by two core services. Firstly, a structural annotation service detects and enumerates relevant functional groups for a specified chemical structure. A second service reasons over lipid ontology class descriptions using the attributes obtained from the annotation service and identifies the appropriate lipid classification. We extend the utility of these core services by combining them with additional SADI services that retrieve associations between lipids and proteins and identify publications related to specified lipid types. We analyze the performance of SADI-enabled eicosanoid classification relative to the LIPID MAPS classification and reflect on the contribution of

Hybrid circuit prototypes for the CMS Tracker upgrade front-end electronics

International Nuclear Information System (INIS)

Blanchot, G; Honma, A; Kovacs, M; Braga, D; Raymond, M

2013-01-01

New high-density interconnect hybrid circuits are under development for the CMS tracker modules at the HL-LHC. These hybrids will provide module connectivity between flip-chip front-end ASICs, strip sensors and a service board for the data transmission and powering. Rigid organic-based substrate prototypes and also a flexible hybrid design have been built, containing up to eight front-end flip chip ASICs. A description of the function of the hybrid circuit in the tracker, the first prototype designs, results of some electrical and mechanical properties from the prototypes, and examples of the integration of the hybrids into detector modules are presented

Solution Prototype

DEFF Research Database (Denmark)

Efeoglu, Arkin; Møller, Charles; Serie, Michel

2013-01-01

This paper outlines an artifact building and evaluation proposal. Design Science Research (DSR) studies usually consider encapsulated artifact that have relationships with other artifacts. The solution prototype as a composed artifact demands for a more comprehensive consideration in its systematic...... environment. The solution prototype that is composed from blending product and service prototype has particular impacts on the dualism of DSR’s “Build” and “Evaluate”. Since the mix between product and service prototyping can be varied, there is a demand for a more agile and iterative framework. Van de Ven......’s research framework seems to fit this purpose. Van de Ven allows for an iterative research approach to problem solving with flexible starting point. The research activity is the result between the iteration of two dimensions. This framework focuses on the natural evaluation, particularly on ex...

The Identification of Complex Organic Molecules in the Interstellar Medium: Using Lasers and Matrix Isolation Spectroscopy to Simulate the Interstellar Environment

Science.gov (United States)

Stone, Bradley M.

1998-01-01

The Astrochemistry Group at NASA Ames Research Center is interested in the identification of large organic molecules in the interstellar medium Many smaller organic species (e.g. hydrocarbons, alcohols, etc.) have been previously identified by their radiofrequency signature due to molecular rotations. However, this becomes increasingly difficult to observe as the size of the molecule increases. Our group in interested in the identification of the carriers of the Diffuse Interstellar Bands (absorption features observed throughout the visible and near-infrared in the spectra of stars, due to species in the interstellar medium). Polycyclic Aromatic Hydrocarbons (PAHs) and related molecules are thought to be good candidates for these carriers. Laboratory experiments am performed at Ames to simulate the interstellar environment, and to compare spectra obtained from molecules in the laboratory to those derived astronomically. We are also interested in PAHs with respect to their possible connection to the UIR (Unidentified infrared) and ERE (Extended Red Emission) bands - emission features found to emanate from particular regions of our galaxy (e.g. Orion nebula, Red Rectangle, etc.). An old, "tried and proven spectroscopic technique, matrix isolation spectroscopy creates molecular conditions ideal for performing laboratory astrophysics.

A Research Module for the Organic Chemistry Laboratory: Multistep Synthesis of a Fluorous Dye Molecule.

Science.gov (United States)

Slade, Michael C; Raker, Jeffrey R; Kobilka, Brandon; Pohl, Nicola L B

2014-01-14

A multi-session research-like module has been developed for use in the undergraduate organic teaching laboratory curriculum. Students are tasked with planning and executing the synthesis of a novel fluorous dye molecule and using it to explore a fluorous affinity chromatography separation technique, which is the first implementation of this technique in a teaching laboratory. Key elements of the project include gradually introducing students to the use of the chemical literature to facilitate their searching, as well as deliberate constraints designed to force them to think critically about reaction design and optimization in organic chemistry. The project also introduces students to some advanced laboratory practices such as Schlenk techniques, degassing of reaction mixtures, affinity chromatography, and microwave-assisted chemistry. This provides students a teaching laboratory experience that closely mirrors authentic synthetic organic chemistry practice in laboratories throughout the world.

Perylene-Diimide Based Donor-Acceptor-Donor Type Small-Molecule Acceptors for Solution-Processable Organic Solar Cells

Science.gov (United States)

Ganesamoorthy, Ramasamy; Vijayaraghavan, Rajagopalan; Sakthivel, Pachagounder

2017-12-01

Development of nonfullerene acceptors plays an important role in the commercial availability of plastic solar cells. We report herein synthesis of bay-substituted donor-acceptor-donor (D-A-D)-type perylene diimide (PDI)-based small molecules (SM-1 to SM-4) by Suzuki coupling method and their use as acceptors in bulk heterojunction organic solar cells (BHJ-OSCs) with poly(3-hexylthiophene) (P3HT) polymer donor. We varied the number of electron-rich thiophene units and the solubilizing side chains and also evaluated the optical and electrochemical properties of the small molecules. The synthesized small molecules were confirmed by Fourier-transform infrared (FT-IR) spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, and high-resolution mass spectroscopy (HR-MS). The small molecules showed extensive and strong absorption in the ultraviolet-visible (UV-Vis) region up to 750 nm, with bandgap (E_{{g}}^{{opt}} ) reduced below use as electron-accepting materials. The small molecules showed good thermal stability up to 300°C. BHJ-OSCs with SM-1 and P3HT polymer donor showed maximum power conversion efficiency (PCE) of 0.19% with V oc of 0.30 V, J sc of 1.72 mA cm-2, and fill factor (FF) of 37%. The PCE decreased with the number of thiophene units. The PCE of SM-2 was lower than that of SM-1. This difference in PCE can be explained by the higher aggregation tendency of the bithiophene compared with the thiophene unit. Introduction of the solubilizing group in the bay position increased the aggregation property, leading to much lower PCE than for the small molecules without solubilizing group.

Excitonic Coupling in Linear and Trefoil Trimer Perylenediimide Molecules Probed by Single-Molecule Spectroscopy

KAUST Repository

Yoo, Hyejin

2012-10-25

Perylenediimide (PDI) molecules are promising building blocks for photophysical studies of electronic interactions within multichromophore arrays. Such PDI arrays are important materials for fabrication of molecular nanodevices such as organic light-emitting diodes, organic semiconductors, and biosensors because of their high photostability, chemical and physical inertness, electron affinity, and high tinctorial strength over the entire visible spectrum. In this work, PDIs have been organized into linear (L3) and trefoil (T3) trimer molecules and investigated by single-molecule fluorescence microscopy to probe the relationship between molecular structures and interchromophoric electronic interactions. We found a broad distribution of coupling strengths in both L3 and T3 and hence strong/weak coupling between PDI units by monitoring spectral peak shifts in single-molecule fluorescence spectra upon sequential photobleaching of each constituent chromophore. In addition, we used a wide-field defocused imaging technique to resolve heterogeneities in molecular structures of L3 and T3 embedded in a PMMA polymer matrix. A systematic comparison between the two sets of experimental results allowed us to infer the correlation between intermolecular interactions and molecular structures. Our results show control of the PDI intermolecular interactions using suitable multichromophoric structures. © 2012 American Chemical Society.

Excitonic Coupling in Linear and Trefoil Trimer Perylenediimide Molecules Probed by Single-Molecule Spectroscopy

KAUST Repository

Yoo, Hyejin; Furumaki, Shu; Yang, Jaesung; Lee, Ji-Eun; Chung, Heejae; Oba, Tatsuya; Kobayashi, Hiroyuki; Rybtchinski, Boris; Wilson, Thea M.; Wasielewski, Michael R.; Vacha, Martin; Kim, Dongho

2012-01-01

Perylenediimide (PDI) molecules are promising building blocks for photophysical studies of electronic interactions within multichromophore arrays. Such PDI arrays are important materials for fabrication of molecular nanodevices such as organic light-emitting diodes, organic semiconductors, and biosensors because of their high photostability, chemical and physical inertness, electron affinity, and high tinctorial strength over the entire visible spectrum. In this work, PDIs have been organized into linear (L3) and trefoil (T3) trimer molecules and investigated by single-molecule fluorescence microscopy to probe the relationship between molecular structures and interchromophoric electronic interactions. We found a broad distribution of coupling strengths in both L3 and T3 and hence strong/weak coupling between PDI units by monitoring spectral peak shifts in single-molecule fluorescence spectra upon sequential photobleaching of each constituent chromophore. In addition, we used a wide-field defocused imaging technique to resolve heterogeneities in molecular structures of L3 and T3 embedded in a PMMA polymer matrix. A systematic comparison between the two sets of experimental results allowed us to infer the correlation between intermolecular interactions and molecular structures. Our results show control of the PDI intermolecular interactions using suitable multichromophoric structures. © 2012 American Chemical Society.

WorldSID Prototype Dummy Biomechanical Responses.

Science.gov (United States)

Cesari, D; Compigne, S; Scherer, R; Xu, L; Takahashi, N; Page, M; Asakawa, K; Kostyniuk, G; Hautmann, E; Bortenschlager, K; Sakurai, M; Harigae, T

2001-11-01

The results of biomechanical testing of the WorldSID prototype dummy are presented in this paper. The WorldSID dummy is a new, advanced Worldwide Side Impact Dummy that has the anthropometry of a mid-sized adult male. The first prototype of this dummy has been evaluated by the WorldSID Task Group against previously established corridors for its critical body regions. The response corridors are defined in the International Organization of Standardization (ISO) Technical Report 9790. The prototype is the first version of the WorldSID dummy to be built and tested. This dummy has been subjected to a rigorous program of testing to evaluate, first and foremost its biofidelity, but also its repeatability. Following this initial evaluation, any required modifications will be incorporated into a pre-production version of the WorldSID dummy so that it rates "good" to "excellent" on the ISO dummy biofidelity scale - a rating exceeding that of all current side impact dummies. Also, the overall WorldSID repeatability must not exceed a coefficient of variation of 7% at injury assessment level and this has to be verified for the different body regions. The dummy's head, neck, thorax, abdomen and pelvis were evaluated against the ISO technical report requirements. Testing included drop tests, pendulum impacts, and sled tests. The biofidelity rating of the WorldSID prototype was calculated using the weighted biomechanical test response procedure developed by ISO. The paper presents the results of the testing, which give a very positive indication of the dummy's potential. Based on this evaluation of the dummy biofidelity, the WorldSID prototype dummy exhibits a biofidelity rating of 6.15 that corresponds to an ISO biofidelity classification of "fair". In addition, the dummy shows good repeatability with a global coefficient of variation of 3.30% for the pendulum and rigid sled tests.

Spatial and temporal superresolution concepts to study plasma membrane organization by single molecule fluorescence techniques

International Nuclear Information System (INIS)

Ruprecht, V.

2010-01-01

Fluorescence microscopy techniques are currently among the most important experimental tools to study cellular processes. Ultra-sensitive detection devices nowadays allow for measuring even individual farnesylacetate labeled target molecules with nanometer spatial accuracy and millisecond time resolution. The emergence of single molecule fluorescence techniques especially contributed to the field of membrane biology and provided basic knowledge on structural and dynamic features of the cellular plasma membrane. However, we are still confronted with a rather fragmentary understanding of the complex architecture and functional interrelations of membrane constituents. In this thesis new concepts in one- and dual-color single molecule fluorescence techniques are presented that allow for addressing organization principles and interaction dynamics in the live cell plasma membrane. Two complementary experimental strategies are described which differ in their detection principle: single molecule fluorescence imaging and fluorescence correlation spectroscopy. The presented methods are discussed in terms of their implementation, accuracy, quantitative and statistical data analysis, as well as live cell applications. State-of-the-art dual color single molecule imaging is introduced as the most direct experimental approach to study interaction dynamics between differently labeled target molecules. New analytical estimates for robust data analysis are presented that facilitate quantitative recording and identification of co localizations in dual color single molecule images. A novel dual color illumination scheme is further described that profoundly extends the current range and sensitivity of conventional dual color single molecule experiments. The method enables working at high surface densities of fluorescent molecules - a feature typically incommensurable with single molecule imaging - and is especially suited for the detection of rare interactions by tracking co localized

Results of the First Mars Organic Molecule Analyzer (MOMA) GC-MS Coupling

Science.gov (United States)

Buch, Arnaud; Pinnick, Veronica; Szopa, Cyril; Danell, Ryan; Grand, Noel; Van Amerom, Friso; Glavin, Daniel; Freissinet, Caroline; Humeau, Olivier; Coll, Patrice; Arevalo, Ricardo; Stalport, Fabien; Brinckerhoff, William; Steininger, Harald; Goesmann, Fred; Mahaffy, Paul; Raulin, Francois

2014-11-01

The Mars Organic Molecule Analyzer (MOMA) aboard the ExoMars rover will be a key analytical tool in providing chemical (molecular) information from the solid samples collected by the rover, with a particular focus on the char-acterization of the organic content. The core of the MOMA instrument is a gas chromatograph coupled with a mass spectrometer (GC-MS) which provides the unique capability to characterize a broad range of compounds, including both of volatile and non-volatile species. Samples will be crushed and deposited into sample cups seated in a rotating carousel. Soil samples will be analyzed either by UV laser desorption / ionization (LDI) or pyrolysis gas chromatography ion trap mass spectrometry (pyr-GC-ITMS).The French GC brassboard was coupled to the US ion trap mass spectrometer brassboard in a flight-like con-figuration for several coupling campains. The MOMA GC setup is based on the SAM heritage design with a He reservoir and 4 separate analytical modules including traps, columns and Thermal Conductivity Detectors. Solid samples are sealed and heated in this setup using a manual tapping station, designed and built at MPS in Germany, for GC-MS analysis. The gaseous species eluting from the GC are then ionized by an electron impact ionization source in the MS chamber and analyzed by the linear ion trap mass spectrometer. Volatile and non-volatile compounds were injected in the MOMA instrumental suite. Both of these compounds classes were detected by the TCD and by the MS. MS signal (total ion current) and single mass spectra by comparison with the NIST library, gave us an unambiguous confirmation of these identifications. The mass spectra arise from an average of 10 mass spectra averaged around a given time point in the total ion chromatogram.Based on commercial instrument, the MOMA requirement for sensitivity in the GC-MS mode for organic molecules is 1 pmol. In this test, sensitivity was determined for the GC TCD and MS response to a dilution

The hyaluronan and proteoglycan link proteins: Organizers of the brain extracellular matrix and key molecules for neuronal function and plasticity.

Science.gov (United States)

Oohashi, Toshitaka; Edamatsu, Midori; Bekku, Yoko; Carulli, Daniela

2015-12-01

The hyaluronan and proteoglycanbinding link protein (Hapln) is a key molecule in the formation and control of hyaluronan-based condensed perineuronal matrix in the adult brain. This review summarizes the recent advances in understanding the role of Haplns in the formation and control of two distinct types of perineuronal matrices, one for "classical" PNN and the other for the specialized extracellular matrix (ECM) at the node of Ranvier in the central nervous system (CNS). We introduce the structural components of each ECM organization including the basic concept of supramolecular structure named "HLT model". We furthermore summarize the developmental and physiological role of perineuronal ECMs from the studies of Haplns and related molecules. Finally, we also discuss the potential mechanism modulating PNNs in the adult CNS. This layer of organized matrices may exert a direct effect via core protein or sugar moiety from the structure or by acting as a binding site for biologically active molecules, which are important for neuronal plasticity and saltatory conduction. Copyright © 2015 Elsevier Inc. All rights reserved.

Singlet oxygen: photosensitized generation, detection and reaction with organic molecules

Energy Technology Data Exchange (ETDEWEB)

Barik, Atanu; Indira Priyadarsini, K; Mohan, Hari; Bajaj, P N; Sapre, A V; Mittal, J P; Mukherjee, T [Radiation and Photochemistry Div., Bhabha Atomic Research Centre, Mumbai (India)

2006-10-15

Singlet molecular oxygen ({sup 1}O{sub 2}) is an excited state of molecular oxygen, having antiparallel spin in the same {pi} antibonding orbital. The study of singlet oxygen production and reactivity has emerged as a rich and diverse area, with implication in diverse fields, such as synthetic chemistry, polymer chemistry, photodynamic therapy, etc. There are several known methods to produce singlet oxygen, and also various techniques employed to detect it. Out of these, photosensitization method is the most popular one. In this article, photosensitized production of singlet oxygen from triplet oxygen and photosensitizers in presence of light, and its detection by the infrared luminescence at 1270 nm have been presented. Further, some results using different types of photosensitizers, effect of solvent on singlet oxygen quantum yields and lifetime have been discussed. The quenching rate constants of singlet oxygen have been determined with different types of organic molecules such as derivatives of thiourea and its analogues, hydroxy indoles and antioxidants and the results have been presented. (author)

Singlet oxygen: photosensitized generation, detection and reaction with organic molecules

International Nuclear Information System (INIS)

Barik, Atanu; Indira Priyadarsini, K.; Hari Mohan; Bajaj, P.N.; Sapre, A.V.; Mittal, J.P.; Mukherjee, T.

2006-10-01

Singlet molecular oxygen ( 1 O 2 ) is an excited state of molecular oxygen, having antiparallel spin in the same π antibonding orbital. The study of singlet oxygen production and reactivity has emerged as a rich and diverse area, with implication in diverse fields, such as synthetic chemistry, polymer chemistry, photodynamic therapy, etc. There are several known methods to produce singlet oxygen, and also various techniques employed to detect it. Out of these, photosensitization method is the most popular one. In this article, photosensitized production of singlet oxygen from triplet oxygen and photosensitizers in presence of light, and its detection by the infrared luminescence at 1270 nm have been presented. Further, some results using different types of photosensitizers, effect of solvent on singlet oxygen quantum yields and lifetime have been discussed. The quenching rate constants of singlet oxygen have been determined with different types of organic molecules such as derivatives of thiourea and its analogues, hydroxy indoles and antioxidants and the results have been presented. (author)

Functionalized organic semiconductor molecules to enhance charge carrier injection in electroluminescent cell

Science.gov (United States)

Yalcin, Eyyup; Kara, Duygu Akin; Karakaya, Caner; Yigit, Mesude Zeliha; Havare, Ali Kemal; Can, Mustafa; Tozlu, Cem; Demic, Serafettin; Kus, Mahmut; Aboulouard, Abdelkhalk

2017-07-01

Organic semiconductor (OSC) materials as a charge carrier interface play an important role to improve the device performance of organic electroluminescent cells. In this study, 4,4″-bis(diphenyl amino)-1,1':3‧,1″-terphenyl-5'-carboxylic acid (TPA) and 4,4″-di-9H-carbazol-9-yl-1,1':3‧,1″-terphenyl-5'-carboxylic acid (CAR) has been designed and synthesized to modify indium tin oxide (ITO) layer as interface. Bare ITO and PEDOT:PSS coated on ITO was used as reference anode electrodes for comparison. Furthermore, PEDOT:PSS coated over CAR/ITO and TPA/ITO to observe stability of OSC molecules and to completely cover the ITO surface. Electrical, optical and surface characterizations were performed for each device. Almost all modified devices showed around 36% decrease at the turn on voltage with respect to bare ITO. The current density of bare ITO, ITO/CAR and ITO/TPA were measured as 288, 1525 and 1869 A/m2, respectively. By increasing current density, luminance of modified devices showed much better performance with respect to unmodified devices.

Selectivity of primary events in the radiation chemistry of organic solids and polymers as revealed by model studies of ionized molecules

International Nuclear Information System (INIS)

Feldman, V.

2006-01-01

Selectivity of the primary chemical events induced by ionizing radiation in molecular systems is the key issue of basic radiation chemistry, which is crucially important for controlling the radiation sensitivity of various-type organic and polymeric materials and designing new effective approaches to the radiation modification. In the past decade we have demonstrated that many features of selective localization of the radiation-induced effects in molecular solids can be understood on the basis of model studies of the primary ionized molecules in rigid low-temperature matrices. This talk will outline the key results of these studies and possible implications for radiation chemistry of vatious systems. In particular, the following aspects will be considered: (1) Spectroscopic characteristics of ustable ionized molecules in low-temperature matrices and their correlations with the site-selective reactivity. (2) Experimental modeling of the effect of excess energy on the properties of primary ionized molecules in condensed phases. (3) Intramolecular long-range effects with particular impact on the properties of ionized bifunctional molecules of X-(CH 2 ) n -X and X-(CH 2 ) n -Y types. (4) Modeling of intermolecular long-range positive hole transfer between molecular traps with close ionization energy and manifestations of 'fine tuning' effects resulting from conformation variations and intermolecular interactions. Several illustrative examples of correlation between the properties of primary ionized molecules and selectivity of the radiation-chemical transformations in organic solids and macromolecules will be presented. Finally, the problem of prediction of the radiation-chemical behaviour of complex organic systems on the basis of limited spectroscopic information and quantum-chemical data obtained for model systems will be addressed. This work was supported by the Russian Foundation for Basic Research (Project No. 06-03-33104) and the Russian Academy of Sciences

Hierarchical organization in aggregates of protein molecules

DEFF Research Database (Denmark)

Bohr, Henrik; Kyhle, Anders; Sørensen, Alexis Hammer

1997-01-01

of the solution and the density of protein are varied shows the existence of specific growth processes resulting in different branch-like structures. The resulting structures are strongly influenced by the shape of each protein molecule. Lysozyme and ribonuclease are found to form spherical structures...

Cooperative Prototyping Experiments

DEFF Research Database (Denmark)

Bødker, Susanne; Grønbæk, Kaj

1989-01-01

This paper describes experiments with a design technique that we denote cooperative prototyping. The experiments consider design of a patient case record system for municipal dental clinics in which we used HyperCard, an off the shelf programming environment for the Macintosh. In the ecperiments we...... tried to achieve a fluent work-like evaluation of prototypes where users envisioned future work with a computer tool, at the same time as we made on-line modifications of prototypes in cooperation with the users when breakdown occur in their work-like evaluation. The experiments showed...... that it was possible to make a number of direct manipulation changes of prototypes in cooperation with the users, in interplay with their fluent work-like evaluation of these. However, breakdown occurred in the prototyping process when we reached the limits of the direct manipulation support for modification. From...

Unikabeton Prototype

DEFF Research Database (Denmark)

Søndergaard, Asbjørn; Dombernowsky, Per

2011-01-01

The Unikabeton prototype structure was developed as the finalization of the cross-disciplinary research project Unikabeton, exploring the architectural potential in linking the computational process of topology optimisation with robot fabrication of concrete casting moulds. The project was elabor......The Unikabeton prototype structure was developed as the finalization of the cross-disciplinary research project Unikabeton, exploring the architectural potential in linking the computational process of topology optimisation with robot fabrication of concrete casting moulds. The project...... of Architecture was to develop a series of optimisation experiments, concluding in the design and optimisation of a full scale prototype concrete structure....

Versatile piezoelectric pulsed molecular beam source for gaseous compounds and organic molecules with femtomole accuracy for UHV and surface science applications

International Nuclear Information System (INIS)

Schiesser, Alexander; Schaefer, Rolf

2009-01-01

This note describes the construction of a piezoelectric pulsed molecular beam source based upon a design presented in an earlier work [D. Proch and T. Trickl, Rev. Sci. Instrum. 60, 713 (1988)]. The design features significant modifications that permit the determination of the number of molecules in a beam pulse with an accuracy of 1x10 11 molecules per pulse. The 21 cm long plunger-nozzle setup allows the molecules to be brought to any point of the UHV chamber with very high intensity. Furthermore, besides typical gaseous compounds, also smaller organic molecules with a vapor pressure higher than 0.1 mbar at room temperature may serve as feed material. This makes the new design suitable for various applications in chemical and surface science studies.

Organic molecules in the polar ice: from chemical analysis to environmental proxies

Science.gov (United States)

Barbante, Carlo; Zennaro, Piero; Giorio, Chiara; Kehrwald, Natalie; Benton, Alisa K.; Wolff, Eric W.; Kalberer, Markus; Kirchgeorg, Torben; Zangrando, Roberta; Barbaro, Elena; Gambaro, Andrea

2015-04-01

The molecular and isotopic compositions of organic matter buried in ice contains information that helps reconstruct past environmental conditions, evaluate histories of climate change, and assess impacts of humans on ecosystems. In recent years novel analytical techniques were developed to quantify molecular compounds in ice cores. As an example, biomass burning markers, including monosaccharide anhydrides, lightweight carboxylic acids, lignin and resin pyrolysis products, black carbon, and charcoal records help in reconstructing past fire activity across seasonal to millennial time scales. Terrestrial biomarkers, such as plant waxes (e.g. long-chain n-alkanes) are also a promising paleo vegetation proxy in ice core studies. Polycyclic aromatic hydrocarbons are ubiquitous pollutants recently detected in ice cores. These hydrocarbons primarily originate from incomplete combustion of organic matter and fossil fuels (e.g. diesel engines, domestic heating, industrial combustion) and therefore can be tracers of past combustion activities. In order to be suitable for paloeclimate purposes, organic molecular markers detected in ice cores should include the following important features. Markers have to be stable under oxidizing atmospheric conditions, and ideally should not react with hydroxyl radicals, during their transport to polar regions. Organic markers must be released in large amounts in order to be detected at remote distances from the sources. Proxies must be specific, in order to differentiate them from other markers with multiple sources. The extraction of glaciochemical information from ice cores is challenging due to the low concentrations of some impurities, thereby demanding rigorous control of external contamination sources and sensitive analytical techniques. Here, we review the analysis and use of organic molecules in ice as proxies of important environmental and climatic processes.

Adsorption of metalorganic molecules on metal-semiconductor systems

Energy Technology Data Exchange (ETDEWEB)

Brand, Christian; Schmeidel, Jedrzej; Chen, Wei; Tegenkamp, Christoph; Pfnuer, Herbert [Institut fuer Festkoerperphysik, Leibniz Universitaet Hannover (Germany)

2011-07-01

The controlled implementation of single molecules in appropriate contact assemblies is the ultimate realization of an ultra-small device structure. Besides extremely high integration densities the functionalities of the devices are adjustable by chemical synthesis. However, the interaction of the molecule with its environment is decisive. The adsorption of ferrocene-1,1'-dithiol (FDT) on Ag-{radical}(3) reconstructions on nominally flat and vicinal Si(111) substrates has been studied. The FDT was chosen because of its large conductance and high structural flexibility with respect to rotation of the two cyclopentadienyl (Cp) rings. The reconstruction is a prototype of a highly conductive low dimensional electron gas on a technologically relevant substrate. The adsorption of intact molecules takes place predominantly at defect sites, e.g. vacancy and step structures. Submolecular resolution showing the Cp-ring structure was obtained at perfect terrace sites. Due to chemisorption of the S-atoms at hollow sites the molecule axis is oriented parallel to the substrate. The initial rotational flexibility is frozen and only tow different rotated configurations were found. The adsorption geometry is confirmed by VASP calculations. Recently, Ag reconstructions on Si(557) substrates have been used. The effect of the uniaxial step configuration towards the adsorption of the FDT molecules is discussed.

Scanning transmission X-ray microscopy as a speciation tool for natural organic molecules

Energy Technology Data Exchange (ETDEWEB)

Rothe, J.; Plaschke, M.; Denecke, M.A. [Inst. fuer Nukleare Entsorgung, Forschungszentrum Karlsruhe, Karlsruhe (Germany)

2004-07-01

A molecular-scale understanding of the basic processes affecting stability and transport behavior of actinide cations, complexes or hydroxide ('eigencolloid') species is prerequisite to performance assessment of nuclear waste disposal in geological formations. Depending on their functional group chemistry and macromolecular structure, naturally occurring organic molecules (NOM) possess a high tendency towards actinide complexation reactions. However, the compositional and structural heterogeneity of NOM and mixed aggregates with inorganic phases makes speciation by spectromicroscopy techniques highly desirable. The applicability of Scanning Transmission X-ray Microscopy (STXM) as a speciation tool for the characterization of NOM is demonstrated for a multifunctional natural organic acid (chlorogenic acid), Eu(III)-loaded humic acid (HA) aggregates and Eu(III)-oxo/hydroxide/HA hetero-aggregates. It is shown that in situ probing of HA functional group chemistry down to a spatial resolution < 100 nm (i.e., less than femto-liter sampled volumes) is feasible, at the same time revealing morphological details on NOM aggregates and NOM/mineral associations. (orig.)

Thermodynamic characteristics of the adsorption of organic molecules on modified MCM-41 adsorbents

Science.gov (United States)

Gus'kov, V. Yu.; Sukhareva, D. A.; Salikhova, G. R.; Karpov, S. I.; Kudasheva, F. Kh.; Roessner, F.; Borodina, E. V.

2017-07-01

The adsorption of a number of organic molecules on samples of MCM-41 adsorbent modified with dichloromethylphenylsilane and subsequently treated with sulfuric acid (MDCS) and N-trimethoxysilylpropyl- N, N, N-trimethylammonium chloride (MNM) is studied. Specific retention volumes equal to the Henry constant are determined by means of inverse gas chromatography at infinite dilution. The thermodynamic characteristics of adsorption, the dispersive and specific components of the Helmholtz energy of adsorption, and the increment of the methyl group to the heat of adsorption are calculated. It is shown that the grafting of aminosilane and phenylsilane groups enhances the forces of dispersion and reduces specific interactions. A greater drop in polarity is observed for MDCS than for MNM, due to the stronger polarity of amoinosilane; the enthalpy factor makes the main contribution to the adsorption of organic compounds on the investigated adsorbents. It is found that the MNM sample is capable of the irreversible adsorption of alcohols.

Water and oxygen induced degradation of small molecule organic solar cells

DEFF Research Database (Denmark)

Hermenau, Martin; Riede, Moritz; Leo, Karl

2011-01-01

Small molecule organic solar cells were studied with respect to water and oxygen induced degradation by mapping the spatial distribution of reaction products in order to elucidate the degradation patterns and failure mechanisms. The active layers consist of a 30 nm bulk heterojunction formed......,4′-diamine p-doped with C60F36 (MeO-TPD:C60F36), which acted as hole transporting layer. Indium-tin-oxide (ITO) and aluminum served as hole and electron collecting electrode, respectively. Time-of-flight secondary ion mass spectrometry (TOF-SIMS) and X-ray photoelectron spectroscopy (XPS) in conjunction...... of aluminum oxide at the BPhen/Al interface, and diffusion of water into the ZnPc:C60 layer where ZnPc becomes oxidized. Finally, diffusion from the electrodes was found to have no or a negligible effect on the device lifetime....

OMS FDIR: Initial prototyping

Science.gov (United States)

Taylor, Eric W.; Hanson, Matthew A.

1990-01-01

The Space Station Freedom Program (SSFP) Operations Management System (OMS) will automate major management functions which coordinate the operations of onboard systems, elements and payloads. The objectives of OMS are to improve safety, reliability and productivity while reducing maintenance and operations cost. This will be accomplished by using advanced automation techniques to automate much of the activity currently performed by the flight crew and ground personnel. OMS requirements have been organized into five task groups: (1) Planning, Execution and Replanning; (2) Data Gathering, Preprocessing and Storage; (3) Testing and Training; (4) Resource Management; and (5) Caution and Warning and Fault Management for onboard subsystems. The scope of this prototyping effort falls within the Fault Management requirements group. The prototyping will be performed in two phases. Phase 1 is the development of an onboard communications network fault detection, isolation, and reconfiguration (FDIR) system. Phase 2 will incorporate global FDIR for onboard systems. Research into the applicability of expert systems, object-oriented programming, fuzzy sets, neural networks and other advanced techniques will be conducted. The goals and technical approach for this new SSFP research project are discussed here.

Prototyping real-time systems

OpenAIRE

Clynch, Gary

1994-01-01

The traditional software development paradigm, the waterfall life cycle model, is defective when used for developing real-time systems. This thesis puts forward an executable prototyping approach for the development of real-time systems. A prototyping system is proposed which uses ESML (Extended Systems Modelling Language) as a prototype specification language. The prototyping system advocates the translation of non-executable ESML specifications into executable LOOPN (Language of Object ...

Toward atomic resolution diffractive imaging of isolated molecules with x-ray free-electron lasers

DEFF Research Database (Denmark)

Stern, Stephan; Holmegaard, Lotte; Filsinger, Frank

2014-01-01

We give a detailed account of the theoretical analysis and the experimental results of an x-ray-diffraction experiment on quantum-state selected and strongly laser-aligned gas-phase ensembles of the prototypical large asymmetric rotor molecule 2,5-diiodobenzonitrile, performed at the Linac Cohere...

Electron Accumulative Molecules.

Science.gov (United States)

Buades, Ana B; Sanchez Arderiu, Víctor; Olid-Britos, David; Viñas, Clara; Sillanpää, Reijo; Haukka, Matti; Fontrodona, Xavier; Paradinas, Markos; Ocal, Carmen; Teixidor, Francesc

2018-02-28

With the goal to produce molecules with high electron accepting capacity and low reorganization energy upon gaining one or more electrons, a synthesis procedure leading to the formation of a B-N(aromatic) bond in a cluster has been developed. The research was focused on the development of a molecular structure able to accept and release a specific number of electrons without decomposing or change in its structural arrangement. The synthetic procedure consists of a parallel decomposition reaction to generate a reactive electrophile and a synthesis reaction to generate the B-N(aromatic) bond. This procedure has paved the way to produce the metallacarboranylviologen [M(C 2 B 9 H 11 )(C 2 B 9 H 10 )-NC 5 H 4 -C 5 H 4 N-M'(C 2 B 9 H 11 )(C 2 B 9 H 10 )] (M = M' = Co, Fe and M = Co and M' = Fe) and semi(metallacarboranyl)viologen [3,3'-M(8-(NC 5 H 4 -C 5 H 4 N-1,2-C 2 B 9 H 10 )(1',2'-C 2 B 9 H 11 )] (M = Co, Fe) electron cumulative molecules. These molecules are able to accept up to five electrons and to donate one in single electron steps at accessible potentials and in a reversible way. By targeted synthesis and corresponding electrochemical tests each electron transfer (ET) step has been assigned to specific fragments of the molecules. The molecules have been carefully characterized, and the electronic communication between both metal centers (when this situation applies) has been definitely observed through the coplanarity of both pyridine fragments. The structural characteristics of these molecules imply a low reorganization energy that is a necessary requirement for low energy ET processes. This makes them electronically comparable to fullerenes, but on their side, they have a wide range of possible solvents. The ET from one molecule to another has been clearly demonstrated as well as their self-organizing capacity. We consider that these molecules, thanks to their easy synthesis, ET, self-organizing capacity, wide range of solubility, and easy processability, can

Solution-Processed Organic Solar Cells from Dye Molecules: An Investigation of Diketopyrrolopyrrole:Vinazene Heterojunctions

KAUST Repository

Walker, Bright

2012-01-25

Although one of the most attractive aspects of organic solar cells is their low cost and ease of fabrication, the active materials incorporated into the vast majority of reported bulk heterojunction (BHJ) solar cells include a semiconducting polymer and a fullerene derivative, classes of materials which are both typically difficult and expensive to prepare. In this study, we demonstrate that effective BHJs can be fabricated from two easily synthesized dye molecules. Solar cells incorporating a diketopyrrolopyrrole (DPP)-based molecule as a donor and a dicyanoimidazole (Vinazene) acceptor function as an active layer in BHJ solar cells, producing relatively high open circuit voltages and power conversion efficiencies (PCEs) up to 1.1%. Atomic force microscope images of the films show that active layers are rough and apparently have large donor and acceptor domains on the surface, whereas photoluminescence of the blends is incompletely quenched, suggesting that higher PCEs might be obtained if the morphology could be improved to yield smaller domain sizes and a larger interfacial area between donor and acceptor phases. © 2011 American Chemical Society.

Single molecules and nanotechnology

CERN Document Server

Vogel, Horst

2007-01-01

This book focuses on recent advances in the rapidly evolving field of single molecule research. These advances are of importance for the investigation of biopolymers and cellular biochemical reactions, and are essential to the development of quantitative biology. Written by leading experts in the field, the articles cover a broad range of topics, including: quantum photonics of organic dyes and inorganic nanoparticles their use in detecting properties of single molecules the monitoring of single molecule (enzymatic) reactions single protein (un)folding in nanometer-sized confined volumes the dynamics of molecular interactions in biological cells The book is written for advanced students and scientists who wish to survey the concepts, techniques and results of single molecule research and assess them for their own scientific activities.

Controlling the Morphology of BDTT-DPP-Based Small Molecules via End-Group Functionalization for Highly Efficient Single and Tandem Organic Photovoltaic Cells.

Science.gov (United States)

Kim, Ji-Hoon; Park, Jong Baek; Yang, Hoichang; Jung, In Hwan; Yoon, Sung Cheol; Kim, Dongwook; Hwang, Do-Hoon

2015-11-04

A series of narrow-band gap, π-conjugated small molecules based on diketopyrrolopyrrole (DPP) electron acceptor units coupled with alkylthienyl-substituted-benzodithiophene (BDTT) electron donors were designed and synthesized for use as donor materials in solution-processed organic photovoltaic cells. In particular, by end-group functionalization of the small molecules with fluorine derivatives, the nanoscale morphologies of the photoactive layers of the photovoltaic cells were successfully controlled. The influences of different fluorine-based end-groups on the optoelectronic and morphological properties, carrier mobilities, and the photovoltaic performances of these materials were investigated. A high power conversion efficiency (PCE) of 6.00% under simulated solar light (AM 1.5G) illumination has been achieved for organic photovoltaic cells based on a small-molecule bulk heterojunction system consisting of a trifluoromethylbenzene (CF3) end-group-containing oligomer (BDTT-(DPP)2-CF3) as the donor and [6,6]-phenyl-C71-butyric acid methyl ester (PC71BM) as the acceptor. As a result, the introduction of CF3 end-groups has been found to enhance both the short circuit current density (JSC) and fill factor (FF). A tandem photovoltaic device comprising an inverted BDTT-(DPP)2-CF3:PC71BM cell and a poly(3-hexylthiophene) (P3HT):indene-C60-bisadduct (IC60BA)-based cell as the top and bottom cell components, respectively, showed a maximum PCE of 8.30%. These results provide valuable guidelines for the rational design of conjugated small molecules for applications in high-performance organic photovoltaic cells. Furthermore, to the best of our knowledge, this is the first report on the design of fluorine-functionalized BDTT-DPP-based small molecules, which have been shown to be a viable candidate for use in inverted tandem cells.

Exploring the aqueous vertical ionization of organic molecules by molecular simulation and liquid microjet photoelectron spectroscopy.

Science.gov (United States)

Tentscher, Peter R; Seidel, Robert; Winter, Bernd; Guerard, Jennifer J; Arey, J Samuel

2015-01-08

To study the influence of aqueous solvent on the electronic energy levels of dissolved organic molecules, we conducted liquid microjet photoelectron spectroscopy (PES) measurements of the aqueous vertical ionization energies (VIEaq) of aniline (7.49 eV), veratrole alcohol (7.68 eV), and imidazole (8.51 eV). We also reanalyzed previously reported experimental PES data for phenol, phenolate, thymidine, and protonated imidazolium cation. We then simulated PE spectra by means of QM/MM molecular dynamics and EOM-IP-CCSD calculations with effective fragment potentials, used to describe the aqueous vertical ionization energies for six molecules, including aniline, phenol, veratrole alcohol, imidazole, methoxybenzene, and dimethylsulfide. Experimental and computational data enable us to decompose the VIEaq into elementary processes. For neutral compounds, the shift in VIE upon solvation, ΔVIEaq, was found to range from ≈-0.5 to -0.91 eV. The ΔVIEaq was further explained in terms of the influence of deforming the gas phase solute into its solution phase conformation, the influence of solute hydrogen-bond donor and acceptor interactions with proximate solvent molecules, and the polarization of about 3000 outerlying solvent molecules. Among the neutral compounds, variability in ΔVIEaq appeared largely controlled by differences in solute-solvent hydrogen-bonding interactions. Detailed computational analysis of the flexible molecule veratrole alcohol reveals that the VIE is strongly dependent on molecular conformation in both gas and aqueous phases. Finally, aqueous reorganization energies of the oxidation half-cell ionization reaction were determined from experimental data or estimated from simulation for the six compounds aniline, phenol, phenolate, veratrole alcohol, dimethylsulfide, and methoxybenzene, revealing a surprising constancy of 2.06 to 2.35 eV.

Linear Ion Traps in Space: The Mars Organic Molecule Analyzer (MOMA) Instrument and Beyond

Science.gov (United States)

Arevalo, Ricardo; Brinckerhoff, William; Mahaffy, Paul; van Amerom, Friso; Danell, Ryan; Pinnick, Veronica; Li, Xiang; Hovmand, Lars; Getty, Stephanie; Grubisic, Andrej; Goesmann, Fred; Cottin, Hervé

2015-11-01

Historically, quadrupole mass spectrometer (QMS) instruments have been used to explore a wide survey of planetary targets in our solar system, from Venus (Pioneer Venus) to Saturn (Cassini-Huygens). However, linear ion trap (LIT) mass spectrometers have found a niche as smaller, versatile alternatives to traditional quadrupole analyzers.The core astrobiological experiment of ESA’s ExoMars Program is the Mars Organic Molecule Analyzer (MOMA) onboard the ExoMars 2018 rover. The MOMA instrument is centered on a linear (or 2-D) ion trap mass spectrometer. As opposed to 3-D traps, LIT-based instruments accommodate two symmetrical ion injection pathways, enabling two complementary ion sources to be used. In the case of MOMA, these two analytical approaches are laser desorption mass spectrometry (LDMS) at Mars ambient pressures, and traditional gas chromatography mass spectrometry (GCMS). The LIT analyzer employed by MOMA also offers: higher ion capacity compared to a 3-D trap of the same volume; redundant detection subassemblies for extended lifetime; and, a link to heritage QMS designs and assembly logistics. The MOMA engineering test unit (ETU) has demonstrated the detection of organics in the presence of wt.%-levels of perchlorate, effective ion enhancement via stored waveform inverse Fourier transform (SWIFT), and derivation of structural information through tandem mass spectrometry (MS/MS).A more progressive linear ion trap mass spectrometer (LITMS), funded by the NASA ROSES MatISSE Program, is being developed at NASA GSFC and promises to augment the capabilities of the MOMA instrument by way of: an expanded mass range (i.e., 20 - 2000 Da); detection of both positive and negative ions; spatially resolved (<1 mm) characterization of individual rock core layers; and, evolved gas analysis and GCMS with pyrolysis up to 1300° C (enabling breakdown of refractory phases). The Advanced Resolution Organic Molecule Analyzer (AROMA) instrument, being developed through NASA

High mobility high efficiency organic films based on pure organic materials

Science.gov (United States)

Salzman, Rhonda F [Ann Arbor, MI; Forrest, Stephen R [Ann Arbor, MI

2009-01-27

A method of purifying small molecule organic material, performed as a series of operations beginning with a first sample of the organic small molecule material. The first step is to purify the organic small molecule material by thermal gradient sublimation. The second step is to test the purity of at least one sample from the purified organic small molecule material by spectroscopy. The third step is to repeat the first through third steps on the purified small molecule material if the spectroscopic testing reveals any peaks exceeding a threshold percentage of a magnitude of a characteristic peak of a target organic small molecule. The steps are performed at least twice. The threshold percentage is at most 10%. Preferably the threshold percentage is 5% and more preferably 2%. The threshold percentage may be selected based on the spectra of past samples that achieved target performance characteristics in finished devices.

CAL3JHH: a Java program to calculate the vicinal coupling constants (3J H,H) of organic molecules.

Science.gov (United States)

Aguirre-Valderrama, Alonso; Dobado, José A

2008-12-01

Here, we present a free web-accessible application, developed in the JAVA programming language for the calculation of vicinal coupling constant (3J(H,H)) of organic molecules with the H-Csp3-Csp3-H fragment. This JAVA applet is oriented to assist chemists in structural and conformational analyses, allowing the user to calculate the averaged 3J(H,H) values among conformers, according to its Boltzmann populations. Thus, the CAL3JHH program uses the Haasnoot-Leeuw-Altona equation, and, by reading the molecule geometry from a protein data bank (PDB) file format or from multiple pdb files, automatically detects all the coupled hydrogens, evaluating the data needed for this equation. Moreover, a "Graphical viewer" menu allows the display of the results on the 3D molecule structure, as well as the plotting of the Newman projection for the couplings.

Focused Role of an Organic Small-Molecule PBD on Performance of the Bistable Resistive Switching.

Science.gov (United States)

Li, Lei; Sun, Yanmei; Ai, Chunpeng; Lu, Junguo; Wen, Dianzhong; Bai, Xuduo

2015-12-01

An undoped organic small-molecule 2-(4-tert-butylphenyl)-5-(4-biphenylyl)-1,3,4-oxadiazole (PBD) and a kind of nanocomposite blending poly(methyl methacrylate) (PMMA) into PBD are employed to implement bistable resistive switching. For the bistable resistive switching indium tin oxide (ITO)/PBD/Al, its ON/OFF current ratio can touch 6. What is more, the ON/OFF current ratio, approaching to 10(4), is available due to the storage layer PBD:PMMA with the chemical composition 1:1 in the bistable resistive switching ITO/PBD:PMMA/Al. The capacity, data retention of more than 1 year and endurance performance (>10(4) cycles) of ITO/PBD:PMMA(1:1)/Al, exhibits better stability and reliability of the samples, which underpins the technique and application of organic nonvolatile memory.

Imagining the prototype

OpenAIRE

Brouwer, C. E.; Bhomer, ten, M.; Melkas, H.; Buur, J.

2013-01-01

This article reports on the analysis of a design session, employing conversation analysis. In the design session three experts and a designer discuss a prototype of a shirt, which has been developed with the input from these experts. The analysis focuses on the type of involvement of the participants with the prototype and how they explicate the points they make in the discussion with or without making use of the prototype. Three techniques for explicating design issues that exploit the proto...

From Molecules to Living Organisms : an Interplay between Biology and Physics : Lecture Notes of the Les Houches School of Physics

CERN Document Server

Nury, Hughes; Parcy, François; Ruigrok, Rob W H; Ziegler, Christine; Cugliandolo, Leticia F; Session CII

2016-01-01

The aim of this book is to provide new ideas for studying living matter by a simultaneous understanding of behavior from molecules to the cell, to the whole organism in the light of physical concepts. Indeed, forces guide most biological phenomena. In some cases these forces can be well-described and thus used to model a particular biological phenomenon. This is exemplified here by the study of membranes, where their shapes and curvatures can be modeled using a limited number of parameters that are measured experimentally. The growth of plants is another example where the combination of physics, biology and mathematics leads to a predictive model. The laws of thermodynamics are essential, as they dictate the behavior of proteins, or more generally biological molecules, in an aqueous environment. Integrated studies from the molecule to a larger scale need a combination of cutting-edge approaches, such as the use of new X-ray sources, in-cell NMR, cryo-electron microscopy or single-molecule microscopy. Some are...

Excimers of organic molecules

Science.gov (United States)

Barashkov, Nikolai N.; Sakhno, T. V.; Nurmukhametov, Ravil'N.; Khakhel', O. A.

1993-06-01

Studies devoted to excimers in organic systems are surveyed. Processes leading to the excitation of the excimer luminescence are examined. Examples of the excimer-like glow of dimers are described. The relation between the structure of the complexes and their fluorescence properties is demonstrated. The bibliography includes 218 references.

High mass-resolution electron-ion-ion coincidence measurements on core-excited organic molecules

CERN Document Server

Tokushima, T; Senba, Y; Yoshida, H; Hiraya, A

2001-01-01

Total electron-ion-ion coincidence measurements on core excited organic molecules have been carried out with high mass resolution by using multimode (reflectron/linear) time-of-flight mass analyzer. From the ion correlation spectra of core excited CH sub 3 OH and CD sub 3 OH, the reaction pathway to form H sub 3 sup + (D sub 3 sup +) is identified as the elimination of three H (D) atoms from the methyl group, not as the inter-group (-CH sub 3 and -OH) interactions. In a PEPIPICO spectrum of acetylacetone (CH sub 3 COCH sub 2 COCH sub 3) measured by using a reflectron TOF, correlations between ions up to mass number 70 with one-mass resolution was recorded.

Mössbauer spectroscopic and powder X-ray diffraction studies on incorporation of gaseous organic molecules into intermolecular nano-voids of mixed-valence trinuclear iron pentafluorobenzoate complex

International Nuclear Information System (INIS)

Sakai, Yoichi; Onaka, Satoru; Ogiso, Ryo; Takayama, Tsutomu; Takahashi, Masashi; Nakamoto, Tadahiro

2013-01-01

Incorporation of gaseous organic molecules into polycrystalline mixed-valence trinuclear iron (Fe 3+ ,Fe 3+ ,Fe 2+ ) pentafluorobenzoate complex Fe 3 O(C 6 F 5 COO) 6 (C 5 H 5 N) 3 with intermolecular nano-voids was studied by 57 Fe-Mössbauer spectroscopic and powder XRD measurements. Organic-molecule incorporation was mainly chased by using iron-valence fluctuation observed in a Mössbauer spectrum, and also researched supportively by a powder XRD technique. (author)

Optical probing of single fluorescent molecules and proteins

NARCIS (Netherlands)

Garcia Parajo, M.F.; Veerman, J.A.; Bouwhuis, R.; Bouwhuis, Rudo; van Hulst, N.F.; Vallée, R.A.L.

2001-01-01

Single-molecule detection and analysis of organic fluorescent molecules and proteins are presented, with emphasis o­n the underlying principles methodology and the application of single-molecule analysis at room temperature. This Minireview is mainly focused o­n the application of confocal and

Raman studies of BEDT-TTF molecule-based organic superconductors

International Nuclear Information System (INIS)

Lin, Y.; Eldridge, J. E.; Schlueter, J.; Wang, H. H.; Kini, A. M.

2001-01-01

The temperature dependence of the frequencies of the Raman features due to ν 9 (A g ) and ν 60 (B 3g ) modes has been measured in the BEDT-TTF (ET) molecule-based organic superconductors κ-(ET) 2 Cu[N(CN) 2 ]Br, κ-(ET) 2 Cu[N(CN) 2 ]Cl, α t -(ET) 2 I 3 , and β-(ET) 2 AuI 2 . The frequency of the ν 9 (A g ) mode was observed to soften in κ-(ET) 2 Cu[N(CN) 2 ]Br and κ-(ET) 2 Cu[N(CN) 2 ]Cl at low temperatures where NMR data indicated antiferromagnetic fluctuations, providing evidence of spin-phonon interactions. The result is also compared with a very recent theory which deals with the effect of electronic correlations on the frequencies of the molecular phonon modes. We observed a peak splitting for the ν 60 (B 3g ) mode in α t -(ET) 2 I 3 below 190 K, where an incommensurate superstructure was reported, and a frequency decrease of 1.7±0.4 cm -1 for the upper component of the ν 60 (B 3g ) mode in the superconducting compound, demonstrating further the unusual properties of this mode

Quantitative determination of the organ distribution of the cell adhesion molecule cell-CAM 105 by radioimmunoassay

International Nuclear Information System (INIS)

Odin, P.; Oebrink, B.

1987-01-01

The authors have previously identified a 105,000-Da plasma membrane glycoprotein, denoted cell-CAM 105, that is involved in intercellular adhesion of reaggregating rat hepatocytes. In this communication they report on the development of a radioimmunoassay for cell-CAM 105, employing purified cell-CAM 105, specific antisera against the molecule, and formalin-fixed protein A-containing staphylococci for precipitation of the immune complexes. The assay was shown to be sensitive, specific, precise, rapid, and easy to perform. They used this radioimmunoassay in investigations of the occurrence of cell-CAM 105 in different rat organs. Cell-CAM 105 was present in a wide spectrum of organs in varying amounts. The highest concentrations were found in the gastrointestinal tract, liver, some secretory glands, vagina, kidney, and lung. The results were confirmed by immunoblotting, which revealed one distinct protein component, corresponding to cell-CAM 105, in each positive organ

Sample Analysis at Mars (SAM) and Mars Organic Molecule Analyzer (MOMA) as Critical In Situ Investigation for Targeting Mars Returned Samples

Science.gov (United States)

Freissinet, C.; Glavin, D. P.; Mahaffy, P. R.; Szopa, C.; Buch, A.; Goesmann, F.; Goetz, W.; Raulin, F.; SAM Science Team; MOMA Science Team

2018-04-01

SAM (Curiosity) and MOMA (ExoMars) Mars instruments, seeking for organics and biosignatures, are essential to establish taphonomic windows of preservation of molecules, in order to target the most interesting samples to return from Mars.

A Dual Source Ion Trap Mass Spectrometer for the Mars Organic Molecule Analyzer of ExoMars 2018

Science.gov (United States)

Brickerhoff, William B.; vanAmerom, F. H. W.; Danell, R. M.; Arevalo, R.; Atanassova, M.; Hovmand, L.; Mahaffy, P. R.; Cotter, R. J.

2011-01-01

We present details on the objectives, requirements, design and operational approach of the core mass spectrometer of the Mars Organic Molecule Analyzer (MOMA) investigation on the 2018 ExoMars mission. The MOMA mass spectrometer enables the investigation to fulfill its objective of analyzing the chemical composition of organic compounds in solid samples obtained from the near surface of Mars. Two methods of ionization are realized, associated with different modes of MOMA operation, in a single compact ion trap mass spectrometer. The stringent mass and power constraints of the mission have led to features such as low voltage and low frequency RF operation [1] and pulse counting detection.

Effect of nontronite smectite clay on the chemical evolution of several organic molecules under simulated martian surface ultraviolet radiation conditions.

Science.gov (United States)

Poch, Olivier; Jaber, Maguy; Stalport, Fabien; Nowak, Sophie; Georgelin, Thomas; Lambert, Jean-François; Szopa, Cyril; Coll, Patrice

2015-03-01

Most of the phyllosilicates detected at the surface of Mars today are probably remnants of ancient environments that sustained long-term bodies of liquid water at the surface or subsurface and were possibly favorable for the emergence of life. Consequently, phyllosilicates have become the main mineral target in the search for organics on Mars. But are phyllosilicates efficient at preserving organic molecules under current environmental conditions at the surface of Mars? We monitored the qualitative and quantitative evolutions of glycine, urea, and adenine in interaction with the Fe(3+)-smectite clay nontronite, one of the most abundant phyllosilicates present at the surface of Mars, under simulated martian surface ultraviolet light (190-400 nm), mean temperature (218 ± 2 K), and pressure (6 ± 1 mbar) in a laboratory simulation setup. We tested organic-rich samples that were representative of the evaporation of a small, warm pond of liquid water containing a high concentration of organics. For each molecule, we observed how the nontronite influences its quantum efficiency of photodecomposition and the nature of its solid evolution products. The results reveal a pronounced photoprotective effect of nontronite on the evolution of glycine and adenine; their efficiencies of photodecomposition were reduced by a factor of 5 when mixed at a concentration of 2.6 × 10(-2) mol of molecules per gram of nontronite. Moreover, when the amount of nontronite in the sample of glycine was increased by a factor of 2, the gain of photoprotection was multiplied by a factor of 5. This indicates that the photoprotection provided by the nontronite is not a purely mechanical shielding effect but is also due to stabilizing interactions. No new evolution product was firmly identified, but the results obtained with urea suggest a particular reactivity in the presence of nontronite, leading to an increase of its dissociation rate.

Dual Function Additives: A Small Molecule Crosslinker for Enhanced Efficiency and Stability in Organic Solar Cells

KAUST Repository

Rumer, Joseph W.; Ashraf, Raja S.; Eisenmenger, Nancy D.; Huang, Zhenggang; Meager, Iain; Nielsen, Christian B.; Schroeder, Bob C.; Chabinyc, Michael L.; McCulloch, Iain

2015-01-01

A bis-azide-based small molecule crosslinker is synthesized and evaluated as both a stabilizing and efficiency-boosting additive in bulk heterojunction organic photovoltaic cells. Activated by a noninvasive and scalable solution processing technique, polymer:fullerene blends exhibit improved thermal stability with suppressed polymer skin formation at the cathode and frustrated fullerene aggregation on ageing, with initial efficiency increased from 6% to 7%. © 2015 The Authors. Published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Dual Function Additives: A Small Molecule Crosslinker for Enhanced Efficiency and Stability in Organic Solar Cells

KAUST Repository

Rumer, Joseph W.

2015-02-01

A bis-azide-based small molecule crosslinker is synthesized and evaluated as both a stabilizing and efficiency-boosting additive in bulk heterojunction organic photovoltaic cells. Activated by a noninvasive and scalable solution processing technique, polymer:fullerene blends exhibit improved thermal stability with suppressed polymer skin formation at the cathode and frustrated fullerene aggregation on ageing, with initial efficiency increased from 6% to 7%. © 2015 The Authors. Published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Quantitative Study of Ether Group Molecules in Insoluble Organic Matter from Carbonaceous Chondrites by CuO-NaOH Selective Degradation

Science.gov (United States)

Yabuta, H.; Cody, G. D.; Alexander, C. M. O'd.

2006-03-01

CuO-NaOH degradation of the insoluble organic matter (IOM) from the Murchison meteorite was conducted. A variety of carboxylic acids were indentified. Oxalic acid was most abundant. It was estimated that approximately ~30% of the IOM included ether groups containing molecules.

Morphology versus Vertical Phase Segregation in Solvent Annealed Small Molecule Bulk Heterojunction Organic Solar Cells

Directory of Open Access Journals (Sweden)

Alexander Kovalenko

2015-01-01

Full Text Available The deep study of solvent annealed small molecules bulk heterojunction organic solar cells based on DPP(TBFu2 : PC60BM blend is carried out. To reveal the reason of the solvent annealing advantage over the thermal one, capacitance-voltage measurements were applied. It was found that controlling the vertical phase segregation in the solar cells a high fullerene population in the vicinity of the cathode could be achieved. This results in increase of the shunt resistance of the cell, thus improving the light harvesting efficiency.

Manipulating individual dichlorotin phthalocyanine molecules on Cu(100) surface at room temperature by scanning tunneling microscopy

International Nuclear Information System (INIS)

Li, Chao; Xiang, Feifei; Wang, Zhongping; Liu, Xiaoqing; Jiang, Danfeng; Wang, Li; Wang, Guang; Zhang, Xueao; Chen, Wei

2014-01-01

Single molecule manipulations have been achieved on dichlorotin phthalocyanine(SnCl 2 Pc) molecules adsorbed on Cu (100) at room temperature. Scanning tunneling microscopy observations directly demonstrate that the individual SnCl 2 Pc molecules can be moved along the [100] direction on Cu(100) surface by employing a scanning tunneling microscope tip fixed at the special position of the molecules. The orientation of the molecule can be switched between two angles of ±28° with respect to the [011] surface direction in the same way. Dependences of the probability of molecular motion on the distances between the tip and the molecules reveal that the mechanism for such manipulation of a SnCl 2 Pc molecule is dominated by the repulsive interactions between the tip and the molecules. With the assistance of this manipulation process, a prototype molecular storage array with molecular orientation as information carrier and an artificial hydrogen bonded supramolecular structure have been constructed on the surface. (paper)

Classes of organic molecules targeted by a methanogenic microbial consortium grown on sedimentary rocks of various maturities

Directory of Open Access Journals (Sweden)

Margaux eMesle

2015-06-01

Full Text Available Organic-rich shales are populated by methanogenic consortia that are able to degrade the fossilized organic matter into methane gas. To identify the organic fraction effectively degraded, we have sequentially depleted two types of organic-rich rocks, shales and coal, at two different maturities, by successive solvent extractions to remove the most soluble fractions (maltenes and asphaltenes and isolate kerogen. We show the ability of the consortia to produce methane from all rock samples, including those containing the most refractory organic matter, i.e. the kerogen. Shales yielded higher methane production than lignite and coal. Mature rocks yielded more methane than immature rocks. Surprisingly, the efficiency of the consortia was not influenced by the removal of the easily biodegradable fractions contained in the maltenes and asphaltenes. This suggests that one of the limitations of organic matter degradation in situ may be the accessibility of the carbon and energy source. Indeed, bitumen has a colloidal structure that may limit the accessibility to asphaltenes in the bulk rock. Solvent extractions might favor the access to asphaltenes and kerogen by modifying the spatial organization of the molecules in the rock matrix.

Supporting Active User Involvment in Prototyping

DEFF Research Database (Denmark)

Grønbæk, Kaj

1990-01-01

The term prototyping has in recent years become a buzzword in both research and practice of system design due to a number of claimed advantages of prototyping techniques over traditional specification techniques. In particular it is often stated that prototyping facilitates the users' involvement...... in the development process. But prototyping does not automatically imply active user involvement! Thus a cooperative prototyping approach aiming at involving users actively and creatively in system design is proposed in this paper. The key point of the approach is to involve users in activities that closely couple...... development of prototypes to early evaluation of prototypes in envisioned use situations. Having users involved in such activities creates new requirements for tool support. Tools that support direct manipulation of prototypes and simulation of behaviour have shown promise for cooperative prototyping...

Engineering prototypes for theta-pinch devices

International Nuclear Information System (INIS)

Hansborough, L.D.; Hammer, C.F.; Hanks, K.W.; McDonald, T.E.; Nunnally, W.C.

1975-01-01

Past, present, and future engineering prototypes for theta-pinch plasma-physics devices at Los Alamos Scientific Laboratory are discussed. Engineering prototypes are designed to test and evaluate all components under system conditions expected on actual plasma-physics experimental devices. The importance of engineering prototype development increases as the size and complexity of the plasma-physics device increases. Past experiences with the Scyllac prototype and the Staged Theta-Pinch prototype are discussed and evaluated. The design of the proposed Staged Scyllac prototype and the Large Staged Scyllac implosion prototype assembly are discussed

A GROMOS-Compatible Force Field for Small Organic Molecules in the Condensed Phase: The 2016H66 Parameter Set.

Science.gov (United States)

Horta, Bruno A C; Merz, Pascal T; Fuchs, Patrick F J; Dolenc, Jozica; Riniker, Sereina; Hünenberger, Philippe H

2016-08-09

This article reports on the calibration and validation of a new GROMOS-compatible parameter set 2016H66 for small organic molecules in the condensed phase. The calibration is based on 62 organic molecules spanning the chemical functions alcohol, ether, aldehyde, ketone, carboxylic acid, ester, amine, amide, thiol, sulfide, and disulfide, as well as aromatic compounds and nucleic-acid bases. For 57 organic compounds, the calibration targets are the experimental pure-liquid density ρliq and the vaporization enthalpy ΔHvap, as well as the hydration free energy ΔGwat and the solvation free energy ΔGche in cyclohexane, at atmospheric pressure and at (or close to) room temperature. The final root-mean-square deviations (RMSD) for these four quantities over the set of compounds are 32.4 kg m(-3), 3.5 kJ mol(-1), 4.1 kJ mol(-1), and 2.1 kJ mol(-1), respectively, and the corresponding average deviations (AVED) are 1.0 kg m(-3), 0.2 kJ mol(-1), 2.6 kJ mol(-1), and 1.0 kJ mol(-1), respectively. For the five nucleic-acid bases, the parametrization is performed by transferring the final 2016H66 parameters from analogous organic compounds followed by a slight readjustment of the charges to reproduce the experimental water-to-chloroform transfer free energies ΔGtrn. The final RMSD for this quantity over the five bases is 1.7 kJ mol(-1), and the corresponding AVED is 0.8 kJ mol(-1). As an initial validation of the 2016H66 set, seven additional thermodynamic, transport, and dielectric properties are calculated for the 57 organic compounds in the liquid phase. The agreement with experiment in terms of these additional properties is found to be reasonable, with significant deviations typically affecting either a specific chemical function or a specific molecule. This suggests that in most cases, a classical force-field description along with a careful parametrization against ρliq, ΔHvap, ΔGwat, and ΔGche results in a model that appropriately describes the liquid in terms of

Evaluation of the Electronic Structure of Single-Molecule Junctions Based on Current-Voltage and Thermopower Measurements: Application to C60 Single-Molecule Junction.

Science.gov (United States)

Komoto, Yuki; Isshiki, Yuji; Fujii, Shintaro; Nishino, Tomoaki; Kiguchi, Manabu

2017-02-16

The electronic structure of molecular junctions has a significant impact on their transport properties. Despite the decisive role of the electronic structure, a complete characterization of the electronic structure remains a challenge. This is because there is no straightforward way of measuring electron spectroscopy for an individual molecule trapped in a nanoscale gap between two metal electrodes. Herein, a comprehensive approach to obtain a detailed description of the electronic structure in single-molecule junctions based on the analysis of current-voltage (I-V) and thermoelectric characteristics is described. It is shown that the electronic structure of the prototypical C 60 single-molecule junction can be resolved by analyzing complementary results of the I-V and thermoelectric measurement. This combined approach confirmed that the C 60 single-molecule junction was highly conductive with molecular electronic conductances of 0.033 and 0.003 G 0 and a molecular Seebeck coefficient of -12 μV K -1 . In addition, we revealed that charge transport was mediated by a LUMO whose energy level was located 0.5≈0.6 eV above the Fermi level of the Au electrode. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

The MIDAS experiment: A prototype for the microwave emission of Ultra-High Energy Cosmic Rays

International Nuclear Information System (INIS)

Monasor, M.; Alekotte, I.; Alvarez-Muniz, J.; Berlin, A.; Bertou, X.; Bodgan, M.; Bohacova, M.; Bonifazi, C.; Carvalho, W.; Mello Neto, J.R.T. de; Genat, J.F.; Facal San Luis, P.; Mills, E.; Rouille d'Orfeuil, B.; Wayne, S.; Reyes, L.C.; Santos, E.M.; Privitera, P.; Williams, C.; Zas, E.

2011-01-01

Recent measurements suggest that extensive air showers initiated by ultra-high energy cosmic rays (UHECR) emit signals in the microwave band of the electromagnetic spectrum caused by the collisions of the free-electrons with the atmospheric neutral molecules in the plasma produced by the passage of the shower. Such emission is isotropic and could allow the detection of air showers with 100% duty cycle and a calorimetric-like energy measurement, a significant improvement over current detection techniques. We have built MIDAS (MIcrowave Detection of Air Showers), a prototype of microwave detector, which consists of a 4.5 m diameter antenna with a cluster of 53 feed-horns in the 4 GHz range. The details of the prototype and first results will be presented.

Rapid degradation of the complex organic molecules in Martian surface rocks due to exposure to cosmic rays. Implications to the search of 'extinct' life on Mars by MSL and ExoMars

Science.gov (United States)

Pavlov, A.; Eigenbrode, J. L.; Glavin, D. P.; Floyd, M.; Mahaffy, P. R.

2013-12-01

Until recently, long-term exposure to cosmic rays has not been recognized as a major environmental factor, which can alter and destroy organic molecules in the Martian surface rocks. Recent modeling studies (e.g. Pavlov et al., 2012) suggested that organic molecules with masses >100 amu would be degraded in less than 1 billion years in the top 5 cm of the Martian rocks. That poses a serious challenge to the search of ancient molecules in the shallow subsurface of Mars. However, Pavlov et al. calculated the fraction of the survived organic molecules using conservative radiolysis constants derived from the gamma irradiation experiments on pure dry amino acid mixtures (Kminek and Bada, 2006). In this study we conducted a series of gamma irradiations of amino acids and carboxylic acids mixed with silica powder. We report that the addition of silicates dramatically increased the rate of organic degradation under gamma radiation. Using the newly derived radiolysis constants for amino acids and carboxylic acids in mineral mixtures, we recalculated the rate of organic degradation in the Martian rocks as a function of rocks' depth, chemical composition and weathering rates. Our results suggest that isolated organic molecules (acids) are likely to be altered or fully degraded in the surface rocks on Mars by cosmic rays in less than 10 million years unless some additional protective mechanisms are in place. We will discuss possible strategies for the MSL's search of the elusive ancient organic molecules to overcome the adverse effects of cosmic rays in the surface Martian rocks. References. Pavlov et al., 2012 GEOPHYSICAL RESEARCH LETTERS, doi:10.1029/2012GL052166 Kminek, G., and J. Bada (2006), Earth Planet. Sci. Lett., 245, 1-5, doi:10.1016/j.epsl.2006.03.008.

EPCiR prototype

DEFF Research Database (Denmark)

2003-01-01

A prototype of a residential pervasive computing platform based on OSGi involving among other a mock-up of an health care bandage.......A prototype of a residential pervasive computing platform based on OSGi involving among other a mock-up of an health care bandage....

Electronic coupling effects and charge transfer between organic molecules and metal surfaces

Energy Technology Data Exchange (ETDEWEB)

Forker, Roman

2010-07-01

We employ a variant of optical absorption spectroscopy, namely in situ differential reflectance spectroscopy (DRS), for an analysis of the structure-properties relations of thin epitaxial organic films. Clear correlations between the spectra and the differently intense coupling to the respective substrates are found. While rather broad and almost structureless spectra are obtained for a quaterrylene (QT) monolayer on Au(111), the spectral shape resembles that of isolated molecules when QT is grown on graphite. We even achieve an efficient electronic decoupling from the subjacent Au(111) by inserting an atomically thin organic spacer layer consisting of hexa-peri-hexabenzocoronene (HBC) with a noticeably dissimilar electronic behavior. These observations are further consolidated by a systematic variation of the metal substrate (Au, Ag, and Al), ranging from inert to rather reactive. For this purpose, 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) is chosen to ensure comparability of the molecular film structures on the different metals, and also because its electronic alignment on various metal surfaces has previously been studied with great intensity. We present evidence for ionized PTCDA at several interfaces and propose the charge transfer to be related to the electronic level alignment governed by interface dipole formation on the respective metals. (orig.)

Ice photochemistry as a source of amino acids and other organic molecules in meteorites, and implications for the origin of life and the search for life in the Solar System

Science.gov (United States)

Bernstein, Max

2005-01-01

The tons of extraterrestrial organic material that come to the Earth every day probably helped to made the Earth habitable, and possibly played a role in the origin of life. At the astrochemistry lab (http://www.astrochem.orq) we investigate the formation and distribution of organic molecules in space and consider the impact such molecules may have on the habitability of planets and the search for life in the Solar System. The organic compounds in meteorites include amino acids, aromatics of various sorts including purine and pyrimidine bases, and fatty acids that form bi-layer vesicles. The origin of many of these species remains mysterious, but in recent years we and others have performed experiments that suggest low temperature radiation chemistry could account for the presence and deuterium enrichment of many of these molecules. . I will present our laboratory experiments that show the viability of low temperature radiation chemistry as a source of organic molecules such as;amino acids (Nature, 2002, 416, 401-403), amphiphiles (Astrobiology, 2003, 2, 371, Proc. Nat. Acad. Sci. 2001, 98, 815), quinones (Science, 1999, 283, 1135) and other functionalized aromatic compounds (Meteoritics, 2001, 36, 351 ; Astrophysical Journal., 2003, 582, L25), some of which were invoked as potential biomarkers in the Alan Hills 84001 Martian meteorite. Understanding how components of proteins and DNA could form in sterile space environments is also of relevance to our search for life elsewhere in the Solar System, the great task now ahead of NASA. If we find evidence of Life elsewhere in the Solar System it will probably be in form of chemical biomarkers, quintessentially biological molecules that indicate the presence of micro-organisms. While most people think of molecules such as amino acids, and nucleo-bases as good candidate biomarkers, these molecules are produced non-biotically in space and are expected to be present on the surface of other planets even in the absence of

Medium-Bandgap Small-Molecule Donors Compatible with Both Fullerene and Nonfullerene Acceptors.

Science.gov (United States)

Huo, Yong; Yan, Cenqi; Kan, Bin; Liu, Xiao-Fei; Chen, Li-Chuan; Hu, Chen-Xia; Lau, Tsz-Ki; Lu, Xinhui; Sun, Chun-Lin; Shao, Xiangfeng; Chen, Yongsheng; Zhan, Xiaowei; Zhang, Hao-Li

2018-03-21

Much effort has been devoted to the development of new donor materials for small-molecule organic solar cells due to their inherent advantages of well-defined molecular weight, easy purification, and good reproducibility in photovoltaic performance. Herein, we report two small-molecule donors that are compatible with both fullerene and nonfullerene acceptors. Both molecules consist of an (E)-1,2-di(thiophen-2-yl)ethane-substituted (TVT-substituted) benzo[1,2-b:4,5-b']dithiophene (BDT) as the central unit, and two rhodanine units as the terminal electron-withdrawing groups. The central units are modified with either alkyl side chains (DRBDT-TVT) or alkylthio side chains (DRBDT-STVT). Both molecules exhibit a medium bandgap with complementary absorption and proper energy level offset with typical acceptors like PC 71 BM and IDIC. The optimized devices show a decent power conversion efficiency (PCE) of 6.87% for small-molecule organic solar cells and 6.63% for nonfullerene all small-molecule organic solar cells. Our results reveal that rationally designed medium-bandgap small-molecule donors can be applied in high-performance small-molecule organic solar cells with different types of acceptors.

Search for biochemical fossils on earth and non-biological organic molecules on Jupiter, Saturn and Titan

Science.gov (United States)

Nagy, Bartholomew

1982-07-01

Recognizable remnants of ancient biochemicals may survive under mild/moderate geological environments. Acyclic isoprenoid hydrocarbons, cyclic hydrocarbons with terpenoid carbon skeletons (e.g. hopanes) and vanadyl and nickel porphyrins have been isolated from organic matter, including petroleum, in Phanerozoic sedimentary rocks. Remnants of lignin have also been found. Usually, carbohydrates do not survive long; they degrade and/or react with other organic substances to form macromolecular matter. Proteins, e.g. apparently those in dinosaur bone collagen, break down relatively rapidly. Life arose during the Precambrian and potential biochemical fossils, e.g. n-alkanes, 2,5-dimethylfuran have been isolated from Precambrian kerogens. Traces of hydrocarbons, NH3, PH3 occur on Jupiter and Saturn. Hydrocarbons, N2 and HCN, the latter a key intermediary in the laboratory abiological syntheses of amino acids and nucleic acid bases, are present on Titan where life could not have evolved. Precursor abiological organic molecules of some complexity may have been synthesized on Titan and the Jovian planets.

Fast-prototyping of VLSI

International Nuclear Information System (INIS)

Saucier, G.; Read, E.

1987-01-01

Fast-prototyping will be a reality in the very near future if both straightforward design methods and fast manufacturing facilities are available. This book focuses, first, on the motivation for fast-prototyping. Economic aspects and market considerations are analysed by European and Japanese companies. In the second chapter, new design methods are identified, mainly for full custom circuits. Of course, silicon compilers play a key role and the introduction of artificial intelligence techniques sheds a new light on the subject. At present, fast-prototyping on gate arrays or on standard cells is the most conventional technique and the third chapter updates the state-of-the art in this area. The fourth chapter concentrates specifically on the e-beam direct-writing for submicron IC technologies. In the fifth chapter, a strategic point in fast-prototyping, namely the test problem is addressed. The design for testability and the interface to the test equipment are mandatory to fulfill the test requirement for fast-prototyping. Finally, the last chapter deals with the subject of education when many people complain about the lack of use of fast-prototyping in higher education for VLSI

Inorganics in Organics: Tracking down the Intrinsic Equilibriums between Organic Molecules and Trace Elements in Oceanic Waters

Science.gov (United States)

Lechtenfeld, O. J.; Koch, B. P.; Kattner, G.

2010-12-01

Recent developments in analytical instrumentation enable to describe biogeochemical processes in oceanic waters on a molecular level. This is the prerequisite to integrate biological and geochemical parameters and to develop chemical cycles on a global perspective. The state-of-the-art Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) applications for dissolved organic matter (DOM) focus mainly on carbon, hydrogen, oxygen and nitrogen isotopes. Implementation of sulfur and especially phosphorus in the molecular formula assignment has been questionable because of ambiguous calculated elemental formulas. On the other hand, many compounds bearing these elements are well known to occur in the dissolved state as part of the permanent recycling processes (e.g. phospholipids, phosphonates) but analytics of dissolved organic phosphorus (DOP) and sulfur (DOS) are often hampered by the large inorganic P and S pools. Even less is known about complexation characteristics of the DOM moieties. Although electrochemical methods provide some information about trace metal speciation, the high amount of organic molecules and its insufficient description as chemical functional classes prevent the assignment of trace metals to ligand classes. Nevertheless, it is undoubtful that a varying but extensive amount of transition metals is bond in form of organic complexes. Hyphenation of reversed phase high performance liquid chromatography (RP-HPLC) with high resolution inductively coupled plasma mass spectrometry (HR-ICP-MS) is a valuable tool to study these metal-organic interactions in a qualitative and quantitative approach. We established a desolvation method that allows direct transfer of high organic solvent loads into the plasma. Thus, in combination with internal standardization and external calibration, the investigation of a broad polarity scale was possible. This approach overcomes previous restrictions to non-organic solvent separation techniques like size

Solution-processed small molecule-polymer blend organic thin-film transistors with hole mobility greater than 5 cm 2/Vs

KAUST Repository

Smith, Jeremy N.; Zhang, Weimin; Sougrat, Rachid; Zhao, Kui; Li, Ruipeng; Cha, Dong Kyu; Amassian, Aram; Heeney, Martin J.; McCulloch, Iain A.; Anthopoulos, Thomas D.

2012-01-01

Using phase-separated organic semiconducting blends containing a small molecule, as the hole transporting material, and a conjugated amorphous polymer, as the binder material, we demonstrate solution-processed organic thin-film transistors with superior performance characteristics that include; hole mobility >5 cm 2/Vs, current on/off ratio ≥10 6 and narrow transistor parameter spread. These exceptional characteristics are attributed to the electronic properties of the binder polymer and the advantageous nanomorphology of the blend film. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Solution-processed small molecule-polymer blend organic thin-film transistors with hole mobility greater than 5 cm 2/Vs

KAUST Repository

Smith, Jeremy N.

2012-04-10

Using phase-separated organic semiconducting blends containing a small molecule, as the hole transporting material, and a conjugated amorphous polymer, as the binder material, we demonstrate solution-processed organic thin-film transistors with superior performance characteristics that include; hole mobility >5 cm 2/Vs, current on/off ratio ≥10 6 and narrow transistor parameter spread. These exceptional characteristics are attributed to the electronic properties of the binder polymer and the advantageous nanomorphology of the blend film. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

High Heat Flux Test of the ITER FW Semi-prototype Mockups

International Nuclear Information System (INIS)

Bae, Young Dug; Lee, Dong Won; Kim, Suk Kwon; Yoon, Jae Sung; Hong, Bong Guen

2010-01-01

As a procurement party of the ITER (International Thermonuclear Experimental Reactor) blanket project, we have to pass the qualification program which comprises two distinct phases; Phases 1 is about qualifying joining techniques, and phase 2 covers production scaled up component which is so called 'semi-prototype' and the enhanced heat flux qualification. We have constructed the FWQMs (First Wall Qualification Mockups) and already passed the qualification thermal fatigue tests organized by the IO (ITER Organization). The tests were performed at the EB-1200 in the USA and at the BESTH /JUDITH-2 in the EU. For the phase 2 qualification, the semi-prototype design will be provided by the IO. Even though the design has not fixed because the generic design of the first wall is not fixed, it shall comprise a minimum of 3 full length pairs of first wall fingers. We designed and fabricated two semi-prototype mockups which have a full length pair of first wall finger. The two mockups were designed to have different types of the cooling channels; one has a plain rectangular cross-section and the other has a hypervapotron type cooling channel. In order to compare the cooling capability of the two types, we performed high heat flux tests of the two mockups at the KoHLT-2

Manufacture of mineral-insulated conductor for ITER prototype ELM and VS coil

International Nuclear Information System (INIS)

Long, Feng; Wu, Yu; Jin, Huan; Yu, Min; Han, Qiyang; Ling, Feng; Kalish, Michael

2015-01-01

Highlights: • Compaction method is successfully developed for MIC manufacture. • Manufactured MICs show well controlled outer diameter and good electrical properties. • Insulation resistance of all the MICs is higher than 100 GΩ@DC 2500 V. - Abstract: An ITER Organization (IO) Task Agreement (TA) “Final Design and Prototyping of the ITER In-Vessel Coils (IVC) and Feeders” is almost finished by Institute of Plasma Physics, Chinese Academy of Sciences (ASIPP). ITER IVCs consist of edge-localized mode (ELM) and vertical stabilization (VS) coils. One prototype Mid-ELM coil complete with 19 brackets brazed with the conductors and one prototype 120° section of upper VS coil with structural components brazed to the conductors have been fabricated. Compaction method is developed successfully for the mineral-insulated conductor (MIC) manufacture. Approximate 110 m Inconel 625 jacket MICs for Mid-ELM prototype coil and 80 m stainless steel 316L jacket MICs for VS prototype coil were manufactured. Most of the copper tubes used for the MICs fabrication failed the ultrasonic testing (UT), but the jacket tubes have good passing rate. Manufacture processes and inspection for the MICs are presented in this paper

Manufacture of mineral-insulated conductor for ITER prototype ELM and VS coil

Energy Technology Data Exchange (ETDEWEB)

Long, Feng, E-mail: longf@ipp.ac.cn [Institute of Plasma Physics of Chinese Academy of Sciences, Hefei 230031 (China); Wu, Yu; Jin, Huan; Yu, Min; Han, Qiyang; Ling, Feng [Institute of Plasma Physics of Chinese Academy of Sciences, Hefei 230031 (China); Kalish, Michael [Princeton Plasma Physics Laboratory, PO Box 451, Princeton, NJ 08543 (United States)

2015-06-15

Highlights: • Compaction method is successfully developed for MIC manufacture. • Manufactured MICs show well controlled outer diameter and good electrical properties. • Insulation resistance of all the MICs is higher than 100 GΩ@DC 2500 V. - Abstract: An ITER Organization (IO) Task Agreement (TA) “Final Design and Prototyping of the ITER In-Vessel Coils (IVC) and Feeders” is almost finished by Institute of Plasma Physics, Chinese Academy of Sciences (ASIPP). ITER IVCs consist of edge-localized mode (ELM) and vertical stabilization (VS) coils. One prototype Mid-ELM coil complete with 19 brackets brazed with the conductors and one prototype 120° section of upper VS coil with structural components brazed to the conductors have been fabricated. Compaction method is developed successfully for the mineral-insulated conductor (MIC) manufacture. Approximate 110 m Inconel 625 jacket MICs for Mid-ELM prototype coil and 80 m stainless steel 316L jacket MICs for VS prototype coil were manufactured. Most of the copper tubes used for the MICs fabrication failed the ultrasonic testing (UT), but the jacket tubes have good passing rate. Manufacture processes and inspection for the MICs are presented in this paper.

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

Energy Technology Data Exchange (ETDEWEB)

Mann, Gregory W., E-mail: gmann@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Mesosphere, Inc., San Francisco, California 94105 (United States); Lee, Kyuho, E-mail: kyuholee@lbl.gov [Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 (United States); Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Synopsys, Inc., Mountain View, California 94043 (United States); Cococcioni, Matteo, E-mail: matteo.cococcioni@epfl.ch [Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, Lausanne (Switzerland); Smit, Berend, E-mail: Berend-Smit@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 (United States); Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion (Switzerland); Neaton, Jeffrey B., E-mail: jbneaton@lbl.gov [Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Physics, University of California, Berkeley, California 94720 (United States); Kavli Energy NanoSciences Institute at Berkeley, Berkeley, California 94720 (United States)

2016-05-07

We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). Using density functional theory with van der Waals dispersion-corrected functionals, we determine Hubbard U values ab initio through an established linear response procedure for M-MOF-74, for a number of different metal centers (M = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu). While our ab initio U values differ from those used in previous work, we show that they result in lattice parameters and electronic contributions to CO{sub 2}-MOF binding energies that lead to excellent agreement with experiments and previous results, yielding lattice parameters within 3%. In addition, U-dependent calculations for an example system, Co-MOF-74, suggest that the CO{sub 2} binding energy grows monotonically with the value of Hubbard U, with the binding energy shifting 4 kJ/mol (or 0.041 eV) over the range of U = 0-5.4 eV. These results provide insight into an approximate but computationally efficient means for calculation of small molecule binding energies to open-shell transition metal atoms in MOFs and suggest that the approach can be predictive with good accuracy, independent of the cations used and the availability of experimental data.

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

International Nuclear Information System (INIS)

Mann, Gregory W.; Lee, Kyuho; Cococcioni, Matteo; Smit, Berend; Neaton, Jeffrey B.

2016-01-01

We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). Using density functional theory with van der Waals dispersion-corrected functionals, we determine Hubbard U values ab initio through an established linear response procedure for M-MOF-74, for a number of different metal centers (M = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu). While our ab initio U values differ from those used in previous work, we show that they result in lattice parameters and electronic contributions to CO 2 -MOF binding energies that lead to excellent agreement with experiments and previous results, yielding lattice parameters within 3%. In addition, U-dependent calculations for an example system, Co-MOF-74, suggest that the CO 2 binding energy grows monotonically with the value of Hubbard U, with the binding energy shifting 4 kJ/mol (or 0.041 eV) over the range of U = 0-5.4 eV. These results provide insight into an approximate but computationally efficient means for calculation of small molecule binding energies to open-shell transition metal atoms in MOFs and suggest that the approach can be predictive with good accuracy, independent of the cations used and the availability of experimental data.

PRACT (Prototyping Rotation and Association with Cover crop and no Till) - a tool for designing conservation agriculture systems

NARCIS (Netherlands)

Naudin, K.; Husson, M.O.; Scopel, E.; Auzoux, S.; Giller, K.E.

2015-01-01

Moving to more agroecological cropping systems implies deep changes in the organization of cropping systems. We propose a method for formalizing the process of innovating cropping system prototype design using a tool called PRACT (Prototyping Rotation and Association with Cover crop and no Till)

Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules.

Science.gov (United States)

Ren, Pengyu; Wu, Chuanjie; Ponder, Jay W

2011-10-11

An empirical potential based on permanent atomic multipoles and atomic induced dipoles is reported for alkanes, alcohols, amines, sulfides, aldehydes, carboxylic acids, amides, aromatics and other small organic molecules. Permanent atomic multipole moments through quadrupole moments have been derived from gas phase ab initio molecular orbital calculations. The van der Waals parameters are obtained by fitting to gas phase homodimer QM energies and structures, as well as experimental densities and heats of vaporization of neat liquids. As a validation, the hydrogen bonding energies and structures of gas phase heterodimers with water are evaluated using the resulting potential. For 32 homo- and heterodimers, the association energy agrees with ab initio results to within 0.4 kcal/mol. The RMS deviation of hydrogen bond distance from QM optimized geometry is less than 0.06 Å. In addition, liquid self-diffusion and static dielectric constants computed from molecular dynamics simulation are consistent with experimental values. The force field is also used to compute the solvation free energy of 27 compounds not included in the parameterization process, with a RMS error of 0.69 kcal/mol. The results obtained in this study suggest the AMOEBA force field performs well across different environments and phases. The key algorithms involved in the electrostatic model and a protocol for developing parameters are detailed to facilitate extension to additional molecular systems.

Prototypes as Platforms for Participation

DEFF Research Database (Denmark)

Horst, Willem

developers, and design it accordingly. Designing a flexible prototype in combination with supportive tools to be used by both interaction designers and non-designers during development is introduced as a way to open up the prototyping process to these users. Furthermore I demonstrate how such a flexible...... on prototyping, by bringing to attention that the prototype itself is an object of design, with its users and use context, which deserves further attention. Moreover, in this work I present concrete tools and methods that can be used by interaction designers in practice. As such this work addresses both......The development of interactive products in industry is an activity involving different disciplines – such as different kinds of designers, engineers, marketers and managers – in which prototypes play an important role. On the one hand, prototypes can be powerful boundary objects and an effective...

New set-up for high-quality soft-X-ray absorption spectroscopy of large organic molecules in the gas phase

Energy Technology Data Exchange (ETDEWEB)

Holch, Florian; Huebner, Dominique [Universitaet Wuerzburg, Experimentelle Physik VII, Am and Roentgen Reasearch Center for Complex Materials (RCCM) Hubland, 97074 Wuerzburg (Germany); Fink, Rainer [Universitaet Erlangen-Nuernberg, ICMM and CENEM, Egerlandstrasse 3, 91058 Erlangen (Germany); Schoell, Achim, E-mail: achim.schoell@physik.uni-wuerzburg.de [Universitaet Wuerzburg, Experimentelle Physik VII, Am and Roentgen Reasearch Center for Complex Materials (RCCM) Hubland, 97074 Wuerzburg (Germany); Umbach, Eberhard [Karlsruhe Institute of Technology, 76021 Karlsruhe (Germany)

2011-11-15

Highlights: {yields} We present a new set-up for x-ray absorption (NEXAFS) on large molecules in the gas-phase. {yields} The cell has a confined volume and can be heated. {yields} The spectra can be acquired fast, are of very high quality with respect tosignal-to-noise ratio and energy resolution. {yields} This allowsthe analysis of spectroscopic details (e.g. solid state effects by comparing gas- and condensed phase data). - Abstract: We present a new experimental set-up for the investigation of large (>128 amu) organic molecules in the gas-phase by means of near-edge X-ray absorption fine structure spectroscopy in the soft X-ray range. Our approach uses a gas cell, which is sealed off against the surrounding vacuum and which can be heated above the sublimation temperature of the respective molecular compound. Using a confined volume rather than a molecular beam yields short acquisition times and intense signals due to the high molecular density, which can be tuned by the container temperature. In turn, the resulting spectra are of very high quality with respect to signal-to-noise ratio and energy resolution, which are the essential aspects for the analysis of fine spectroscopic details. Using the examples of ANQ, NTCDA, and PTCDA, specific challenges of gas phase measurements on large organic molecules with high sublimation temperatures are addressed in detail with respect to the presented set-up and possible ways to tackle them are outlined.

Multicolor emission from large-area porous thin films constructed of nanowires of small organic molecules

International Nuclear Information System (INIS)

Wang Zhechen; Ding Xunlei; Ma Yanping; Xue Wei; He Shenggui; Xiao Wenchang

2008-01-01

We describe a facile low-temperature physical vapor deposition approach to fabricate porous network thin films constructed of nanowires of small organic molecules on a large area. Supermolecular assemblies of pyrene nanowires based on a combination of van der Waals forces and π-π stacking tend to hierarchically self-assemble to form uniform porous films using our techniques. The morphology of the films is studied and we also study several reasons influencing the process of assembly such as evaporation temperature, deposition temperature, and different kinds of substrate. The deposition temperature is determined to be the main reason for hierarchical aggregation. Typically prepared films exhibit unique optical properties, that is, multicolor red-green-blue emissions. This novel method can be applied to other organic molecular systems and may be potentially used to place nanoscaled building blocks directly on solid surfaces for fabricating large-area nanostructure-based flat screens.

Multicolor emission from large-area porous thin films constructed of nanowires of small organic molecules

Science.gov (United States)

Wang, Zhe-Chen; Xiao, Wen-Chang; Ding, Xun-Lei; Ma, Yan-Ping; Xue, Wei; He, Sheng-Gui

2008-12-01

We describe a facile low-temperature physical vapor deposition approach to fabricate porous network thin films constructed of nanowires of small organic molecules on a large area. Supermolecular assemblies of pyrene nanowires based on a combination of van der Waals forces and π-π stacking tend to hierarchically self-assemble to form uniform porous films using our techniques. The morphology of the films is studied and we also study several reasons influencing the process of assembly such as evaporation temperature, deposition temperature, and different kinds of substrate. The deposition temperature is determined to be the main reason for hierarchical aggregation. Typically prepared films exhibit unique optical properties, that is, multicolor red-green-blue emissions. This novel method can be applied to other organic molecular systems and may be potentially used to place nanoscaled building blocks directly on solid surfaces for fabricating large-area nanostructure-based flat screens.

Computer-aided liver volumetry: performance of a fully-automated, prototype post-processing solution for whole-organ and lobar segmentation based on MDCT imaging.

Science.gov (United States)

Fananapazir, Ghaneh; Bashir, Mustafa R; Marin, Daniele; Boll, Daniel T

2015-06-01

To evaluate the performance of a prototype, fully-automated post-processing solution for whole-liver and lobar segmentation based on MDCT datasets. A polymer liver phantom was used to assess accuracy of post-processing applications comparing phantom volumes determined via Archimedes' principle with MDCT segmented datasets. For the IRB-approved, HIPAA-compliant study, 25 patients were enrolled. Volumetry performance compared the manual approach with the automated prototype, assessing intraobserver variability, and interclass correlation for whole-organ and lobar segmentation using ANOVA comparison. Fidelity of segmentation was evaluated qualitatively. Phantom volume was 1581.0 ± 44.7 mL, manually segmented datasets estimated 1628.0 ± 47.8 mL, representing a mean overestimation of 3.0%, automatically segmented datasets estimated 1601.9 ± 0 mL, representing a mean overestimation of 1.3%. Whole-liver and segmental volumetry demonstrated no significant intraobserver variability for neither manual nor automated measurements. For whole-liver volumetry, automated measurement repetitions resulted in identical values; reproducible whole-organ volumetry was also achieved with manual segmentation, p(ANOVA) 0.98. For lobar volumetry, automated segmentation improved reproducibility over manual approach, without significant measurement differences for either methodology, p(ANOVA) 0.95-0.99. Whole-organ and lobar segmentation results from manual and automated segmentation showed no significant differences, p(ANOVA) 0.96-1.00. Assessment of segmentation fidelity found that segments I-IV/VI showed greater segmentation inaccuracies compared to the remaining right hepatic lobe segments. Automated whole-liver segmentation showed non-inferiority of fully-automated whole-liver segmentation compared to manual approaches with improved reproducibility and post-processing duration; automated dual-seed lobar segmentation showed slight tendencies for underestimating the right hepatic lobe

Classical study of the rovibrational dynamics of a polar diatomic molecule in static electric fields

Energy Technology Data Exchange (ETDEWEB)

Inarrea, Manuel, E-mail: manuel.inarrea@unirioja.e [Area de Fisica, Universidad de la Rioja, E-26006 Logrono (Spain); Salas, J. Pablo [Area de Fisica, Universidad de la Rioja, E-26006 Logrono (Spain); Gonzalez-Ferez, Rosario [Instituto ' Carlos I' de Fisica Teorica y Computacional, Universidad de Granada, E-18071 Granada (Spain); Departamento de Fisica Atomica, Molecular y Nuclear, Universidad de Granada, E-18071 Granada (Spain); Schmelcher, Peter [Theoretische Chemie, Physikalisch-Chemisches Institut, D-69120 Heidelberg (Germany); Physikalisches Institut, Universitaet Heidelberg, D-69120 Heidelberg (Germany)

2010-01-04

We study the classical dynamics of a polar diatomic molecule in the presence of a strong static homogeneous electric field. Our full rovibrational investigation includes the interaction with the field due to the permanent electric dipole moment and the polarizability of the molecule. Using the LiCs molecule as a prototype, we explore the stability of the equilibrium points and their bifurcations as the field strength is increased. The phase space structure and its dependence on the energy and field strength are analyzed in detail. We demonstrate that depending on the field strength and on the energy, the phase space is characterized either by regular features or by small stochastic layers of chaotic motion.

Prospects for quantum computing with an array of ultracold polar paramagnetic molecules.

Science.gov (United States)

Karra, Mallikarjun; Sharma, Ketan; Friedrich, Bretislav; Kais, Sabre; Herschbach, Dudley

2016-03-07

Arrays of trapped ultracold molecules represent a promising platform for implementing a universal quantum computer. DeMille [Phys. Rev. Lett. 88, 067901 (2002)] has detailed a prototype design based on Stark states of polar (1)Σ molecules as qubits. Herein, we consider an array of polar (2)Σ molecules which are, in addition, inherently paramagnetic and whose Hund's case (b) free-rotor pair-eigenstates are Bell states. We show that by subjecting the array to combinations of concurrent homogeneous and inhomogeneous electric and magnetic fields, the entanglement of the array's Stark and Zeeman states can be tuned and the qubit sites addressed. Two schemes for implementing an optically controlled CNOT gate are proposed and their feasibility discussed in the face of the broadening of spectral lines due to dipole-dipole coupling and the inhomogeneity of the electric and magnetic fields.

The Impact of Molecular p-Doping on Charge Transport in High-Mobility Small-Molecule/Polymer Blend Organic Transistors

KAUST Repository

Paterson, Alexandra F.

2017-12-27

Molecular doping is a powerful tool with the potential to resolve many of the issues currently preventing organic thin-film transistor (OTFT) commercialization. However, the addition of dopant molecules into organic semiconductors often disrupts the host lattice, introducing defects and harming electrical transport. New dopant-based systems that overcome practical utilization issues, while still reaping the electrical performance benefits, would therefore be extremely valuable. Here, the impact of p-doping on the charge transport in blends consisting of the small-molecule 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT), the polymer indacenodithiophene-benzothiadiazole (C16IDT-BT), and the molecular dopant C60F48 is investigated. Electrical field-effect measurements indicate that p-doping not only enhances the average saturation mobility from 1.4 to 7.8 cm2 V−1 s−1 over 50 devices (maximum values from around 4 to 13 cm2 V−1 s−1), but also improves bias–stress stability, contact resistance, threshold voltage, and the overall device-to-device performance variation. Importantly, materials characterization using X-ray diffraction, X-ray photoemission spectroscopy, and ultraviolet photoemission spectroscopy, combined with charge transport modeling, reveal that effective doping is achieved without perturbing the microstructure of the polycrystalline semiconductor film. This work highlights the remarkable potential of ternary organic blends as a simple platform for OTFTs to achieve all the benefits of doping, with none of the drawbacks.

The Impact of Molecular p-Doping on Charge Transport in High-Mobility Small-Molecule/Polymer Blend Organic Transistors

KAUST Repository

Paterson, Alexandra F.; Lin, Yen-Hung; Mottram, Alexander D.; Fei, Zhuping; Niazi, Muhammad Rizwan; Kirmani, Ahmad R.; Amassian, Aram; Solomeshch, Olga; Tessler, Nir; Heeney, Martin; Anthopoulos, Thomas D.

2017-01-01

Molecular doping is a powerful tool with the potential to resolve many of the issues currently preventing organic thin-film transistor (OTFT) commercialization. However, the addition of dopant molecules into organic semiconductors often disrupts the host lattice, introducing defects and harming electrical transport. New dopant-based systems that overcome practical utilization issues, while still reaping the electrical performance benefits, would therefore be extremely valuable. Here, the impact of p-doping on the charge transport in blends consisting of the small-molecule 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT), the polymer indacenodithiophene-benzothiadiazole (C16IDT-BT), and the molecular dopant C60F48 is investigated. Electrical field-effect measurements indicate that p-doping not only enhances the average saturation mobility from 1.4 to 7.8 cm2 V−1 s−1 over 50 devices (maximum values from around 4 to 13 cm2 V−1 s−1), but also improves bias–stress stability, contact resistance, threshold voltage, and the overall device-to-device performance variation. Importantly, materials characterization using X-ray diffraction, X-ray photoemission spectroscopy, and ultraviolet photoemission spectroscopy, combined with charge transport modeling, reveal that effective doping is achieved without perturbing the microstructure of the polycrystalline semiconductor film. This work highlights the remarkable potential of ternary organic blends as a simple platform for OTFTs to achieve all the benefits of doping, with none of the drawbacks.

Single Molecule Analysis Research Tool (SMART: an integrated approach for analyzing single molecule data.

Directory of Open Access Journals (Sweden)

Max Greenfeld

Full Text Available Single molecule studies have expanded rapidly over the past decade and have the ability to provide an unprecedented level of understanding of biological systems. A common challenge upon introduction of novel, data-rich approaches is the management, processing, and analysis of the complex data sets that are generated. We provide a standardized approach for analyzing these data in the freely available software package SMART: Single Molecule Analysis Research Tool. SMART provides a format for organizing and easily accessing single molecule data, a general hidden Markov modeling algorithm for fitting an array of possible models specified by the user, a standardized data structure and graphical user interfaces to streamline the analysis and visualization of data. This approach guides experimental design, facilitating acquisition of the maximal information from single molecule experiments. SMART also provides a standardized format to allow dissemination of single molecule data and transparency in the analysis of reported data.

The Application of the prototype theory in lexicographic practice: A ...

African Journals Online (AJOL)

The proposed model includes three most chal-lenging but key aspects of lexicographic treatment of polysemy: sense discrimination, sense defin-ing and structure and organization of a dictionary entry. The prototype-based view of a polyse-mous structure is illustrated with a diagram representing a proposed upgrade of the ...

Influence of organic molecules on the aggregation of TiO{sub 2} nanoparticles in acidic conditions

Energy Technology Data Exchange (ETDEWEB)

Danielsson, Karin, E-mail: karin.danielsson@chem.gu.se [University of Gothenburg, Department of Chemistry and Molecular Biology (Sweden); Gallego-Urrea, Julián A.; Hassellov, Martin [University of Gothenburg, Department of Marine Sciences (Sweden); Gustafsson, Stefan [Chalmers University of Technology, Department of Applied Physics (Sweden); Jonsson, Caroline M. [University of Gothenburg, Department of Chemistry and Molecular Biology (Sweden)

2017-04-15

Engineered nanoparticles released into the environment may interact with natural organic matter (NOM). Surface complexation affects the surface potential, which in turn may lead to aggregation of the particles. Aggregation of synthetic TiO{sub 2} (anatase) nanoparticles in aqueous suspension was investigated at pH 2.8 as a function of time in the presence of various organic molecules and Suwannee River fulvic acid (SRFA), using dynamic light scattering (DLS) and high-resolution transmission electron microscopy (TEM). Results showed that the average hydrodynamic diameter and ζ-potential were dependent on both concentration and molecular structure of the organic molecule. Results were also compared with those of quantitative batch adsorption experiments. Further, a time study of the aggregation of TiO{sub 2} nanoparticles in the presence of 2,3-dihydroxybenzoic acid (2,3-DHBA) and SRFA, respectively, was performed in order to observe changes in ζ-potential and particle size over a time period of 9 months. In the 2,3-DHBA-TiO{sub 2} system, ζ-potentials decreased with time resulting in charge neutralization and/or inversion depending on ligand concentration. Aggregate sizes increased initially to the micrometer size range, followed by disaggregation after several months. No or very little interaction between SRFA and TiO{sub 2} occurred at the lowest concentrations tested. However, at the higher concentrations of SRFA, there was an increase in both aggregate size and the amount of SRFA adsorbed to the TiO{sub 2} surface. This was in correlation with the ζ-potential that decreased with increased SRFA concentration, leading to destabilization of the system. These results stress the importance of performing studies over both short and long time periods to better understand and predict the long-term effects of nanoparticles in the environment.

CONCEPTUAL PRODUCT DESIGN IN VIRTUAL PROTOTYPING

Directory of Open Access Journals (Sweden)

Debeleac Carmen

2009-07-01

Full Text Available A conceptual model of the industrial design process for isolation against vibrations is proposed and described. This model can be used to design products subject to functional, manufacturing, ergonomic, aesthetic constraints. In this paper, the main stages of the model, such as component organization, conception shape, product detailing and graphical design are discussed. The work has confirmed the validity of proposed model for rapid generation of aesthetic preliminary product designs using the virtual prototyping technique, by one of its main component that is conceptual product design.

Gene Fusion Markup Language: a prototype for exchanging gene fusion data.

Science.gov (United States)

Kalyana-Sundaram, Shanker; Shanmugam, Achiraman; Chinnaiyan, Arul M

2012-10-16

An avalanche of next generation sequencing (NGS) studies has generated an unprecedented amount of genomic structural variation data. These studies have also identified many novel gene fusion candidates with more detailed resolution than previously achieved. However, in the excitement and necessity of publishing the observations from this recently developed cutting-edge technology, no community standardization approach has arisen to organize and represent the data with the essential attributes in an interchangeable manner. As transcriptome studies have been widely used for gene fusion discoveries, the current non-standard mode of data representation could potentially impede data accessibility, critical analyses, and further discoveries in the near future. Here we propose a prototype, Gene Fusion Markup Language (GFML) as an initiative to provide a standard format for organizing and representing the significant features of gene fusion data. GFML will offer the advantage of representing the data in a machine-readable format to enable data exchange, automated analysis interpretation, and independent verification. As this database-independent exchange initiative evolves it will further facilitate the formation of related databases, repositories, and analysis tools. The GFML prototype is made available at http://code.google.com/p/gfml-prototype/. The Gene Fusion Markup Language (GFML) presented here could facilitate the development of a standard format for organizing, integrating and representing the significant features of gene fusion data in an inter-operable and query-able fashion that will enable biologically intuitive access to gene fusion findings and expedite functional characterization. A similar model is envisaged for other NGS data analyses.

Single-molecule force-conductance spectroscopy of hydrogen-bonded complexes

Science.gov (United States)

Pirrotta, Alessandro; De Vico, Luca; Solomon, Gemma C.; Franco, Ignacio

2017-03-01

The emerging ability to study physical properties at the single-molecule limit highlights the disparity between what is observable in an ensemble of molecules and the heterogeneous contributions of its constituent parts. A particularly convenient platform for single-molecule studies are molecular junctions where forces and voltages can be applied to individual molecules, giving access to a series of electromechanical observables that can form the basis of highly discriminating multidimensional single-molecule spectroscopies. Here, we computationally examine the ability of force and conductance to inform about molecular recognition events at the single-molecule limit. For this, we consider the force-conductance characteristics of a prototypical class of hydrogen bonded bimolecular complexes sandwiched between gold electrodes. The complexes consist of derivatives of a barbituric acid and a Hamilton receptor that can form up to six simultaneous hydrogen bonds. The simulations combine classical molecular dynamics of the mechanical deformation of the junction with non-equilibrium Green's function computations of the electronic transport. As shown, in these complexes hydrogen bonds mediate transport either by directly participating as a possible transport pathway or by stabilizing molecular conformations with enhanced conductance properties. Further, we observe that force-conductance correlations can be very sensitive to small changes in the chemical structure of the complexes and provide detailed information about the behavior of single molecules that cannot be gleaned from either measurement alone. In fact, there are regions during the elongation that are only mechanically active, others that are only conductance active, and regions where both force and conductance changes as the complex is mechanically manipulated. The implication is that force and conductance provide complementary information about the evolution of molecules in junctions that can be used to

Application of rapid prototyping technology in the prototype manufacturing for evaluation of NPP components and equipments

International Nuclear Information System (INIS)

Park, C. Y.; Kim, J. W.; Shon, H. K.; Choi, H. S.; Yang, D. Y.

2001-01-01

A brief overview of rapid prototyping technology in which a part with complex shape can be produced easily and rapidly in a layer-by-layer additive manner is given in this article. In addition, a prototype model of a complex fan is manufactured using three-dimensional solid CAD modeling and Laminated Object Manufacturing (LOM), a rapid prototyping technology. This enables designers to verify and modify design rapidly at an early stage of product development; and the prototype model of a fan can be used as a pattern for various secondary casting process such as vacumm casting, lost-paper casting to make prototypes of a fan. It has been shown that the combination of three-dimensional solid CAD modeling and rapid prototyping technology can reduce greatly the cost and time of prototyping of fans and turbine blades in comparison with conventional CNC machining. It should also be noted that rapid prototyping technology enables the visualization of various physical and chemical defects at a nuclear power plant so that it can help engineers understand those defects in an effective way

A prototype analysis of vengeance

NARCIS (Netherlands)

Elshout, Maartje; Nelissen, Rob; van Beest, Ilja

2015-01-01

The authors examined the concept of vengeance from a prototype perspective. In 6 studies, the prototype structure of vengeance was mapped. Sixty-nine features of vengeance were identified (Study 1), and rated on centrality (Study 2). Further studies confirmed the prototype structure. Compared to

Molecule-based magnets

Indian Academy of Sciences (India)

Administrator

Employing self-assembly methods, it is possible to engineer a bulk molecular material ... synthesis of molecular magnets in 1986, a large variety of them have been synthesized, which can be catego- ... maintained stably per organic molecule, stabilization of a ..... rotating freely under an applied field because it is a magne-.

Review on CNC-Rapid Prototyping

International Nuclear Information System (INIS)

M Nafis O Z; Nafrizuan M Y; Munira M A; Kartina J

2012-01-01

This article reviewed developments of Computerized Numerical Control (CNC) technology in rapid prototyping process. Rapid prototyping (RP) can be classified into three major groups; subtractive, additive and virtual. CNC rapid prototyping is grouped under the subtractive category which involves material removal from the workpiece that is larger than the final part. Richard Wysk established the use of CNC machines for rapid prototyping using sets of 2½-D tool paths from various orientations about a rotary axis to machine parts without refixturing. Since then, there are few developments on this process mainly aimed to optimized the operation and increase the process capabilities to stand equal with common additive type of RP. These developments include the integration between machining and deposition process (hybrid RP), adoption of RP to the conventional machine and optimization of the CNC rapid prototyping process based on controlled parameters. The article ended by concluding that the CNC rapid prototyping research area has a vast space for improvement as in the conventional machining processes. Further developments and findings will enhance the usage of this method and minimize the limitation of current approach in building a prototype.

Toward control of the metal-organic interfacial electronic structure in molecular electronics: a first-principles study on self-assembled monolayers of pi-conjugated molecules on noble metals.

Science.gov (United States)

Heimel, Georg; Romaner, Lorenz; Zojer, Egbert; Brédas, Jean-Luc

2007-04-01

Self-assembled monolayers (SAMs) of organic molecules provide an important tool to tune the work function of electrodes in plastic electronics and significantly improve device performance. Also, the energetic alignment of the frontier molecular orbitals in the SAM with the Fermi energy of a metal electrode dominates charge transport in single-molecule devices. On the basis of first-principles calculations on SAMs of pi-conjugated molecules on noble metals, we provide a detailed description of the mechanisms that give rise to and intrinsically link these interfacial phenomena at the atomic level. The docking chemistry on the metal side of the SAM determines the level alignment, while chemical modifications on the far side provide an additional, independent handle to modify the substrate work function; both aspects can be tuned over several eV. The comprehensive picture established in this work provides valuable guidelines for controlling charge-carrier injection in organic electronics and current-voltage characteristics in single-molecule devices.

Intercalated Water and Organic Molecules for Electrode Materials of Rechargeable Batteries.

Science.gov (United States)

Lee, Hyeon Jeong; Shin, Jaeho; Choi, Jang Wook

2018-03-24

The intrinsic limitations of lithium-ion batteries (LIBs) with regard to safety, cost, and the availability of raw materials have promoted research on so-called "post-LIBs". The recent intense research of post-LIBs provides an invaluable lesson that existing electrode materials used in LIBs may not perform as well in post-LIBs, calling for new material designs compliant with emerging batteries based on new chemistries. One promising approach in this direction is the development of materials with intercalated water or organic molecules, as these materials demonstrate superior electrochemical performance in emerging battery systems. The enlarged ionic channel dimensions and effective shielding of the electrostatic interaction between carrier ions and the lattice host are the origins of the observed electrochemical performance. Moreover, these intercalants serve as interlayer pillars to sustain the framework for prolonged cycles. Representative examples of such intercalated materials applied to batteries based on Li + , Na + , Mg 2+ , and Zn 2+ ions and supercapacitors are considered, along with their impact in materials research. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Prototype Repository - Sensor data report (period 100917-110101) Report no 24

International Nuclear Information System (INIS)

Goudarzi, Reza

2012-08-01

The Prototype Repository Test consists of two sections. The installation of the first Section of Prototype Repository was made during summer and autumn 2001 and Section 2 was installed in spring and summer 2003. At the end of November 2010 stared the dismantling of the outer section. This report presents data from measurements in the Prototype Repository during the period 2001-09-17-2011-01-01. The report is organized so that the actual measured results are shown in Appendix 1-10, where Appendix 8 deals with measurements of canister displacements (by AITEMIN), Appendix 9 deals with geo-electric measurements in the backfill (by GRS), Appendix 10 deals with stress and strain measurement in the rock (by AaF) and Appendix 11 deals with measurement of water pressure in the rock (by VBB/VIAK). The main report and Appendix 1-7 deal with the rest of the measurements

Prototype Repository - Sensor data report (period 100917-110101) Report no 24

Energy Technology Data Exchange (ETDEWEB)

Goudarzi, Reza [Clay Technology AB, Lund (Sweden)

2012-08-15

The Prototype Repository Test consists of two sections. The installation of the first Section of Prototype Repository was made during summer and autumn 2001 and Section 2 was installed in spring and summer 2003. At the end of November 2010 stared the dismantling of the outer section. This report presents data from measurements in the Prototype Repository during the period 2001-09-17-2011-01-01. The report is organized so that the actual measured results are shown in Appendix 1-10, where Appendix 8 deals with measurements of canister displacements (by AITEMIN), Appendix 9 deals with geo-electric measurements in the backfill (by GRS), Appendix 10 deals with stress and strain measurement in the rock (by AaF) and Appendix 11 deals with measurement of water pressure in the rock (by VBB/VIAK). The main report and Appendix 1-7 deal with the rest of the measurements.

Characterization of Interstellar Organic Molecules

Data.gov (United States)

National Aeronautics and Space Administration — Understanding the origins of life has been one of the greatest dreams throughout history. It is now known that star-forming regions contain complex organic...

Prototyping in theory and in practice

DEFF Research Database (Denmark)

Yu, Fei; Brem, Alexander; Pasinell, Michele

2018-01-01

and functions of a prototype and needed to meet specific goals in order to push the process forward. Designers, on the other hand, used prototypes to investigate the design space for new possibilities, and were more open to a variety of prototyping materials and tools, especially for low-fidelity prototypes...

High resolution SPM imaging of organic molecules with functionalized tips

Czech Academy of Sciences Publication Activity Database

Jelínek, Pavel

2017-01-01

Roč. 29, č. 34 (2017), 1-18, č. článku 343002. ISSN 0953-8984 R&D Projects: GA MŠk LM2015087; GA MŠk 8E15B010; GA ČR(CZ) GC14-16963J Grant - others:AV ČR(CZ) Praemium Academiae Institutional support: RVO:68378271 Keywords : atomic- force microscopy * scanning tunneling microscope * on-surface synthesis * single-molecule * AFM * STM * high resolution * molecules * surfaces Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 2.649, year: 2016

Elucidating Turnover Pathways of Bioactive Small Molecules by Isotopomer Analysis: The Persistent Organic Pollutant DDT

Science.gov (United States)

Ehlers, Ina; Betson, Tatiana R.; Vetter, Walter; Schleucher, Jürgen

2014-01-01

The persistent organic pollutant DDT (1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane) is still indispensable in the fight against malaria, although DDT and related compounds pose toxicological hazards. Technical DDT contains the dichloro congener DDD (1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene) as by-product, but DDD is also formed by reductive degradation of DDT in the environment. To differentiate between DDD formation pathways, we applied deuterium NMR spectroscopy to measure intramolecular deuterium distributions (2H isotopomer abundances) of DDT and DDD. DDD formed in the technical DDT synthesis was strongly deuterium-enriched at one intramolecular position, which we traced back to 2H/1H fractionation of a chlorination step in the technical synthesis. In contrast, DDD formed by reductive degradation was strongly depleted at the same position, which was due to the incorporation of 2H-depleted hydride equivalents during reductive degradation. Thus, intramolecular isotope distributions give mechanistic information on reaction pathways, and explain a puzzling difference in the whole-molecule 2H/1H ratio between DDT and DDD. In general, our results highlight that intramolecular isotope distributions are essential to interpret whole-molecule isotope ratios. Intramolecular isotope information allows distinguishing pathways of DDD formation, which is important to identify polluters or to assess DDT turnover in the environment. Because intramolecular isotope data directly reflect isotope fractionation of individual chemical reactions, they are broadly applicable to elucidate transformation pathways of small bioactive molecules in chemistry, physiology and environmental science. PMID:25350380

A SIFT study of the reactions of H2ONO+ ions with several types of organic molecules

Science.gov (United States)

Smith, David; Wang, Tianshu; Spanel, Patrik

2003-11-01

A selected ion flow tube (SIFT) study has been carried out of the reactions of hydrated nitrosonium ions, NO+H2O, which theory has equated to protonated nitrous acid ions, H2ONO+. One objective of this study was to investigate if this ion exhibits the properties of both a cluster ion and a protonated acid in their reactions with a variety of organic molecules. The chosen reactant molecules comprise two each of the following types--amines, terpenes, aromatic hydrocarbons, esters, carboxylic acids, ketones, aldehydes and alcohols. The reactant H2ONO+ (NO+H2O) ions are formed in a discharge ion source and injected into helium carrier gas where they are partially vibrationally excited and partially dissociated to NO+ ions. Hence, the reactions of the H2ONO+ ions had to be studies simultaneously with NO+ ions, the reactions of the latter ions readily being studied by selectively injecting NO+ ions into the carrier gas. The results of this study indicate that the H2ONO+ ions undergo a wide variety of reaction processes that depend on the properties of the reactant molecules such as their ionisation energies and proton affinities. These processes include charge transfer with compounds, M, that have low ionisation energies (producing M+), proton transfer with compounds possessing large proton affinities (MH+), hydride ion transfer (M---H+), alkyl radical (M---R+), alkoxide radical transfer (M---OR+), ion-molecule association (NO+H2OM) and ligand switching (NO+M), producing the ions given in parentheses.

Efficient small-molecule organic solar cells incorporating a doped buffer layer

Energy Technology Data Exchange (ETDEWEB)

Chou, Dei-Wei [Department of aviation and Communication Electronics, Air Force Institute of Technology, Kaohsiung 820, Taiwan (China); Chen, Kan-Lin [Department of Electronic Engineering, Fortune Institute of Technology, Kaohsiung 831, Taiwan (China); Huang, Chien-Jung, E-mail: chien@nuk.edu.tw [Department of Applied Physics, National University of Kaohsiung, Nanzih, Kaohsiung 811, Taiwan (China); Tsao, Yao-Jen [Department of Applied Physics, National University of Kaohsiung, Nanzih, Kaohsiung 811, Taiwan (China); Chen, Wen-Ray; Meen, Teen-Hang [Department of Electronic Engineering, National Formosa University, Hu-Wei, Yunlin 632, Taiwan (China)

2013-06-01

Small-molecule organic solar cells (OSCs) with an optimized structure of indium tin oxide/poly (3,4-ethylenedioxythioxythiophene):poly(styrenesulfonate)/copper phthalocyanine (CuPc) (10 nm)/CuPc: fullerene (C{sub 60}) mixed (20 nm)/C{sub 60} (20 nm)/4,7-diphenyl-1,10-phenanthroline (BPhen) (5 nm)/Ag were fabricated. In this study, the cesium carbonate-doped BPhen (Cs{sub 2}CO{sub 3}:BPhen) was adopted as the buffer layer to enhance the efficiency of the OSCs. The photovoltaic parameters of the OSCs, such as the short-circuit current density and fill factor, depend on the doping concentration of Cs{sub 2}CO{sub 3} in the BPhen layer. The cell with a Cs{sub 2}CO{sub 3}:BPhen (1:4) cathode buffer layer exhibits a power conversion efficiency (PCE) of 3.51%, compared to 3.37% for the device with the pristine BPhen layer. The enhancement of PCE was attributed to the energy-level alignment between the C{sub 60} layer and the Cs{sub 2}CO{sub 3}:BPhen layer. In addition, the characterization measured using atomic force microscopy shows that the Cs{sub 2}CO{sub 3}:BPhen layers have smoother surfaces. - Highlight: • Cs2CO3-doped 4,7-diphenyl-1,10-phenanthroline (BPhen) cathode buffer layer. • Cs2CO3:BPhen layer with different ratios affects organic solar cells performance. • Cell with 1:4 (Cs2CO3:BPhen) ratio shows 3.51% power conversion efficiency.

Mobile prototyping with Axure 7

CERN Document Server

Hacker, Will

2013-01-01

This book is a step-by-step tutorial which includes hands-on examples and downloadable Axure files to get you started with mobile prototyping immediately. You will learn how to develop an application from scratch, and will be guided through each and every step.If you are a mobile-centric developer/designer, or someone who would like to take their Axure prototyping skills to the next level and start designing and testing mobile prototypes, this book is ideal for you. You should be familiar with prototyping and Axure specifically, before you read this book.

Prototype-Incorporated Emotional Neural Network.

Science.gov (United States)

Oyedotun, Oyebade K; Khashman, Adnan

2017-08-15

Artificial neural networks (ANNs) aim to simulate the biological neural activities. Interestingly, many ''engineering'' prospects in ANN have relied on motivations from cognition and psychology studies. So far, two important learning theories that have been subject of active research are the prototype and adaptive learning theories. The learning rules employed for ANNs can be related to adaptive learning theory, where several examples of the different classes in a task are supplied to the network for adjusting internal parameters. Conversely, the prototype-learning theory uses prototypes (representative examples); usually, one prototype per class of the different classes contained in the task. These prototypes are supplied for systematic matching with new examples so that class association can be achieved. In this paper, we propose and implement a novel neural network algorithm based on modifying the emotional neural network (EmNN) model to unify the prototype- and adaptive-learning theories. We refer to our new model as ``prototype-incorporated EmNN''. Furthermore, we apply the proposed model to two real-life challenging tasks, namely, static hand-gesture recognition and face recognition, and compare the result to those obtained using the popular back-propagation neural network (BPNN), emotional BPNN (EmNN), deep networks, an exemplar classification model, and k-nearest neighbor.

Multi-solution processes of small molecule for flexible white organic light-emitting diodes

Energy Technology Data Exchange (ETDEWEB)

Tsai, Yu-Sheng, E-mail: ystsai@nfu.edu.tw [Institute of Electro-optical and Materials Science, National Formosa University, Yunlin 63201, Taiwan, ROC (China); Chittawanij, Apisit; Hong, Lin-Ann; Guo, Siou-Wei [Institute of Electro-optical and Materials Science, National Formosa University, Yunlin 63201, Taiwan, ROC (China); Wang, Ching-Chiun [Department of Solid State Lighting Technology, Mechanical and Systems Research Laboratories, Industrial Technology Research Institute, Hsinchu 31040, Taiwan, ROC (China); Juang, Fuh-Shyang [Institute of Electro-optical and Materials Science, National Formosa University, Yunlin 63201, Taiwan, ROC (China); Lai, Shih-Hsiang [Department of Solid State Lighting Technology, Mechanical and Systems Research Laboratories, Industrial Technology Research Institute, Hsinchu 31040, Taiwan, ROC (China); Lin, Yang-Ching [Institute of Electro-optical and Materials Science, National Formosa University, Yunlin 63201, Taiwan, ROC (China)

2016-04-01

Most small molecule organic light emitting diode (SM-OLED) device structures are made in one layer using solution-based processing because the solution is usually a high dissolvent material that easily attacks the layer below it. We demonstrate a simple and reliable stamping technique for fabricating multi-solution process flexible white SM-OLEDs. The structure is anode/spin-hole injection layer/spin-emitting layer/stamping-electron transport layer/cathode. Poly(di-methyl silane) (PDMS) stamp is used for transferring electron transport layer. An intermediate ultraviolet-ozone surface treatment is introduced to temporarily modify the PDMS stamp surface. Then, the solution-based electron transport layer film can therefore be uniformly formed on top of the PDMS surface. After that the electron transport layer film on the PDMS stamp is transfer-printed onto the emitting layer with suitable heating and pressing. A solution-based processing is successfully established to efficiently fabricate flexible white SM-OLEDs. The SM-OLEDs were obtained at the current density of 20 mA/cm{sup 2}, luminance of 1062 cd/m{sup 2}, current efficiency of 5.57 cd/A, and Commission internationale de l'éclairage coordinate of (0.32, 0.35). - Highlights: • All solution-processed small molecule materials (emitting layer, electron transport layer). • Poly(di-methylsilane) (PDMS) stamp is subsequently used for stamping transfer. • The flexible white SM-OLEDs are based on solution-processes with a low-cost method.

Multi-solution processes of small molecule for flexible white organic light-emitting diodes

International Nuclear Information System (INIS)

Tsai, Yu-Sheng; Chittawanij, Apisit; Hong, Lin-Ann; Guo, Siou-Wei; Wang, Ching-Chiun; Juang, Fuh-Shyang; Lai, Shih-Hsiang; Lin, Yang-Ching

2016-01-01

Most small molecule organic light emitting diode (SM-OLED) device structures are made in one layer using solution-based processing because the solution is usually a high dissolvent material that easily attacks the layer below it. We demonstrate a simple and reliable stamping technique for fabricating multi-solution process flexible white SM-OLEDs. The structure is anode/spin-hole injection layer/spin-emitting layer/stamping-electron transport layer/cathode. Poly(di-methyl silane) (PDMS) stamp is used for transferring electron transport layer. An intermediate ultraviolet-ozone surface treatment is introduced to temporarily modify the PDMS stamp surface. Then, the solution-based electron transport layer film can therefore be uniformly formed on top of the PDMS surface. After that the electron transport layer film on the PDMS stamp is transfer-printed onto the emitting layer with suitable heating and pressing. A solution-based processing is successfully established to efficiently fabricate flexible white SM-OLEDs. The SM-OLEDs were obtained at the current density of 20 mA/cm"2, luminance of 1062 cd/m"2, current efficiency of 5.57 cd/A, and Commission internationale de l'éclairage coordinate of (0.32, 0.35). - Highlights: • All solution-processed small molecule materials (emitting layer, electron transport layer). • Poly(di-methylsilane) (PDMS) stamp is subsequently used for stamping transfer. • The flexible white SM-OLEDs are based on solution-processes with a low-cost method.

High performance inkjet printed phosphorescent organic light emitting diodes based on small molecules commonly used in vacuum processes

Energy Technology Data Exchange (ETDEWEB)

Jung, Sung-Hoon [Department of Materials Science and Engineering, Seoul National University, Seoul, 151-742 (Korea, Republic of); Kim, Jang-Joo, E-mail: jjkim@snu.ac.kr [Department of Materials Science and Engineering, Seoul National University, Seoul, 151-742 (Korea, Republic of); Kim, Hyong-Jun, E-mail: hkim@kongju.ac.kr [Department of Chemical Engineering, Kongju National University, Cheonan, 330-717 (Korea, Republic of)

2012-09-30

High efficiency phosphorescent organic light emitting diodes (OLEDs) are realized by inkjet printing based on small molecules commonly used in vacuum processes in spite of the limitation of the limited solubility. The OLEDs used the inkjet printed 5 wt.% tris(2-phenylpyridine)iridium(III) (Ir(ppy){sub 3}) doped in 4,4 Prime -Bis(carbazol-9-yl)biphenyl (CBP) as the light emitting layer on various small molecule based hole transporting layers, which are widely used in the fabrication of OLEDs by vacuum processes. The OLEDs resulted in the high power and the external quantum efficiencies of 29.9 lm/W and 11.7%, respectively, by inkjet printing the CBP:Ir(ppy){sub 3} on a 40 nm thick 4,4 Prime ,4 Double-Prime -tris(carbazol-9-yl)triphenylamine layer. The performance was very close to a vacuum deposited device with a similar structure. - Highlights: Black-Right-Pointing-Pointer Effective inkjet printed organic light emitting diode (OLED) technique is explored. Black-Right-Pointing-Pointer Solution process on commonly used hole transporting material (HTM) is demonstrated. Black-Right-Pointing-Pointer Triplet energy overlap of HTM and emitting material is the key to the performance. Black-Right-Pointing-Pointer Simple inkjet printed OLED provides the high current efficiency of 40 cd/A.

Carbon Chain Anions and the Growth of Complex Organic Molecules in Titan’s Ionosphere

Energy Technology Data Exchange (ETDEWEB)

Desai, R. T.; Coates, A. J.; Wellbrock, A.; González-Caniulef, D.; Jones, G. H.; Lewis, G. R.; Taylor, S. A.; Kataria, D. O. [Mullard Space Science Laboratory, University College London, Holmbury St. Mary, Surrey RH5 6NT (United Kingdom); Vuitton, V. [Université Grenoble Alpes, CNRS, IPAG, F-38000 Grenoble (France); Crary, F. J. [Laboratory for Atmospheric and Space Physics, University of Colorado, Innovation Drive, Boulder, CO 80303 (United States); Shebanits, O.; Wahlund, J.-E. [Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala (Sweden); Waite, J. H. [Space Science and Engineering Division, Southwest Research Institute (SWRI), 6220 Culebra Road, San Antonio, TX 78238 (United States); Cordiner, M.; Sittler, E. C. [NASA Goddard Space Flight Center, 8800 Greenbelt Road, Greenbelt, MD 20771 (United States); Edberg, N. J. T., E-mail: r.t.desai@ucl.ac.uk [Swedish Institute of Space Physics, Box 537, SE-751 21 Uppsala (Sweden)

2017-08-01

Cassini discovered a plethora of neutral and ionized molecules in Titan’s ionosphere including, surprisingly, anions and negatively charged molecules extending up to 13,800 u q{sup −1}. In this Letter, we forward model the Cassini electron spectrometer response function to this unexpected ionospheric component to achieve an increased mass resolving capability for negatively charged species observed at Titan altitudes of 950–1300 km. We report on detections consistently centered between 25.8 and 26.0 u q{sup −1} and between 49.0–50.1 u q{sup −1} which are identified as belonging to the carbon chain anions, CN{sup −}/C{sub 3}N{sup −} and/or C{sub 2}H{sup −}/C{sub 4}H{sup −}, in agreement with chemical model predictions. At higher ionospheric altitudes, detections at 73–74 u q{sup −1} could be attributed to the further carbon chain anions C{sub 5}N{sup −}/C{sub 6}H{sup −} but at lower altitudes and during further encounters extend over a higher mass/charge range. This, as well as further intermediary anions detected at >100 u, provide the first evidence for efficient anion chemistry in space involving structures other than linear chains. Furthermore, at altitudes below <1100 km, the low-mass anions (<150 u q{sup −1}) were found to deplete at a rate proportional to the growth of the larger molecules, a correlation that indicates the anions are tightly coupled to the growth process. This study adds Titan to an increasing list of astrophysical environments where chain anions have been observed and shows that anion chemistry plays a role in the formation of complex organics within a planetary atmosphere as well as in the interstellar medium.

Three dimensional extrusion printing induces polymer molecule alignment and cell organization within engineered cartilage.

Science.gov (United States)

Guo, Ting; Ringel, Julia P; Lim, Casey G; Bracaglia, Laura G; Noshin, Maeesha; Baker, Hannah B; Powell, Douglas A; Fisher, John P

2018-04-16

Proper cell-material interactions are critical to remain cell function and thus successful tissue regeneration. Many fabrication processes have been developed to create microenvironments to control cell attachment and organization on a three-dimensional (3D) scaffold. However, these approaches often involve heavy engineering and only the surface layer can be patterned. We found that 3D extrusion based printing at high temperature and pressure will result an aligned effect on the polymer molecules, and this molecular arrangement will further induce the cell alignment and different differentiation capacities. In particular, articular cartilage tissue is known to have zonal collagen fiber and cell orientation to support different functions, where collagen fibers and chondrocytes align parallel, randomly, and perpendicular, respectively, to the surface of the joint. Therefore, cell alignment was evaluated in a cartilage model in this study. We used small angle X-ray scattering analysis to substantiate the polymer molecule alignment phenomenon. The cellular response was evaluated both in vitro and in vivo. Seeded mesenchymal stem cells (MSCs) showed different morphology and orientation on scaffolds, as a combined result of polymer molecule alignment and printed scaffold patterns. Gene expression results showed improved superficial zonal chondrogenic marker expression in parallel-aligned group. The cell alignment was successfully maintained in the animal model after 7 days with distinct MSC morphology between the casted and parallel printed scaffolds. This 3D printing induced polymer and cell alignment will have a significant impact on developing scaffold with controlled cell-material interactions for complex tissue engineering while avoiding complicated surface treatment, and therefore provides new concept for effective tissue repairing in future clinical applications. © 2018 Wiley Periodicals, Inc. J Biomed Mater Res Part A, 2018. © 2018 Wiley Periodicals, Inc.

Carbon Chain Anions and the Growth of Complex Organic Molecules in Titan’s Ionosphere

International Nuclear Information System (INIS)

Desai, R. T.; Coates, A. J.; Wellbrock, A.; González-Caniulef, D.; Jones, G. H.; Lewis, G. R.; Taylor, S. A.; Kataria, D. O.; Vuitton, V.; Crary, F. J.; Shebanits, O.; Wahlund, J.-E.; Waite, J. H.; Cordiner, M.; Sittler, E. C.; Edberg, N. J. T.

2017-01-01

Cassini discovered a plethora of neutral and ionized molecules in Titan’s ionosphere including, surprisingly, anions and negatively charged molecules extending up to 13,800 u q"−"1. In this Letter, we forward model the Cassini electron spectrometer response function to this unexpected ionospheric component to achieve an increased mass resolving capability for negatively charged species observed at Titan altitudes of 950–1300 km. We report on detections consistently centered between 25.8 and 26.0 u q"−"1 and between 49.0–50.1 u q"−"1 which are identified as belonging to the carbon chain anions, CN"−/C_3N"− and/or C_2H"−/C_4H"−, in agreement with chemical model predictions. At higher ionospheric altitudes, detections at 73–74 u q"−"1 could be attributed to the further carbon chain anions C_5N"−/C_6H"− but at lower altitudes and during further encounters extend over a higher mass/charge range. This, as well as further intermediary anions detected at >100 u, provide the first evidence for efficient anion chemistry in space involving structures other than linear chains. Furthermore, at altitudes below <1100 km, the low-mass anions (<150 u q"−"1) were found to deplete at a rate proportional to the growth of the larger molecules, a correlation that indicates the anions are tightly coupled to the growth process. This study adds Titan to an increasing list of astrophysical environments where chain anions have been observed and shows that anion chemistry plays a role in the formation of complex organics within a planetary atmosphere as well as in the interstellar medium.

Prototype Effect and the Persuasiveness of Generalizations.

Science.gov (United States)

Dahlman, Christian; Sarwar, Farhan; Bååth, Rasmus; Wahlberg, Lena; Sikström, Sverker

An argument that makes use of a generalization activates the prototype for the category used in the generalization. We conducted two experiments that investigated how the activation of the prototype affects the persuasiveness of the argument. The results of the experiments suggest that the features of the prototype overshadow and partly overwrite the actual facts of the case. The case is, to some extent, judged as if it had the features of the prototype instead of the features it actually has. This prototype effect increases the persuasiveness of the argument in situations where the audience finds the judgment more warranted for the prototype than for the actual case (positive prototype effect), but decreases persuasiveness in situations where the audience finds the judgment less warranted for the prototype than for the actual case (negative prototype effect).

Solvation study of the non-specific lipid transfer protein from wheat by intermolecular NOEs with water and small organic molecules

International Nuclear Information System (INIS)

Liepinsh, Edvards; Sodano, Patrick; Tassin, Severine; Marion, Didier; Vovelle, Francoise; Otting, Gottfried

1999-01-01

Intermolecular nuclear Overhauser effects (NOEs) were measured between the protons of various small solvent or gas molecules and the non-specific lipid transfer protein (ns-LTP) from wheat. Intermolecular NOEs were observed with the hydrophobic pocket in the interior of wheat ns-LTP, which grew in intensity in the order cyclopropane (saturated solution) < methane (140 bar) < ethane (40 bar) < acetonitrile (5% in water) < cyclohexane (saturated solution) < benzene (saturated solution). No intermolecular NOEs were observed with dioxane (5% in water). The intermolecular NOEs were negative for all of the organic molecules tested. Intermolecular NOEs between wheat ns-LTP and water were weak or could not be distinguished from exchange-relayed NOEs. As illustrated by the NOEs with cyclohexane versus dioxane, the hydrophobic pocket in wheat ns-LTP preferably binds non-polar molecules. Yet, polar molecules like acetonitrile can also be accommodated. The pressure dependence of the NOEs between methane and wheat ns-LTP indicated incomplete occupancy, even at 190 bar methane pressure. In general, NOE intensities increased with the size of the ligand molecule and its vapor pressure. NMR of the vapor phase showed excellent resolution between the signals from the gas phase and those from the liquid phase. The vapor concentration of cyclohexane was fivefold higher than that of the dioxane solution, supporting the binding of cyclohexane versus uptake of dioxane

Fast temporal fluctuations in single-molecule junctions.

Science.gov (United States)

Ochs, Roif; Secker, Daniel; Elbing, Mark; Mayor, Marcel; Weber, Heiko B

2006-01-01

The noise within the electrical current through single-molecule junctions is studied cryogenic temperature. The organic sample molecules were contacted with the mechanically controlled break-junction technique. The noise spectra refer to a where only few Lorentzian fluctuators occur in the conductance. The frequency dependence shows qualitative variations from sample to sample.

Project management strategies for prototyping breakdowns

DEFF Research Database (Denmark)

Granlien, Maren Sander; Pries-Heje, Jan; Baskerville, Richard

2009-01-01

, managing the explorative and iterative aspects of prototyping projects is not a trivial task. We examine the managerial challenges in a small scale prototyping project in the Danish healthcare sector where a prototype breakdown and project escalation occurs. From this study we derive a framework...... of strategies for coping with escalation in troubled prototyping projects; the framework is based on project management triangle theory and is useful when considering how to manage prototype breakdown and escalation. All strategies were applied in the project case at different points in time. The strategies led...

Effect of substrate temperature on orientation of subphthalocyanine molecule in organic photovoltaic cells

International Nuclear Information System (INIS)

Chou, Chi-Ta; Tang, Wei-Li; Tai, Yian; Lin, Chien-Hung; Liu, Chin-Hsin J.; Chen, Li-Chyong; Chen, Kuei-Hsien

2012-01-01

This study investigates the effect of substrate temperature (T s ) on the boron subphthalocyanine chloride (SubPc) thin film and its power conversion efficiency in SubPc/C 60 heterojunction photovoltaic cells. The orientations of SubPc molecules in thin films determined by X-ray diffraction is strongly correlated with the electronic properties of the organic thin films, and can be controlled by the substrate temperature during the vapor deposition. An optimal substrate temperature of 120 °C has been concluded to induced (221) molecular orientation over the (122) orientation and significantly improve the carrier transport of the SubPc thin film. A SubPc/C 60 heterojunction photovoltaic cells thus fabricated shows higher open-circuit voltage and up to 1.55% conversion efficiency has been achieved, which is attributed to preferential (221) orientation of the SubPc deposited at the elevated temperature.

Conjugated donor-acceptor-acceptor (D-A-A) molecule for organic nonvolatile resistor memory.

Science.gov (United States)

Dong, Lei; Li, Guangwu; Yu, An-Dih; Bo, Zhishan; Liu, Cheng-Liang; Chen, Wen-Chang

2014-12-01

A new donor-acceptor-acceptor (D-A-A) type of conjugated molecule, N-(4-(N',N'-diphenyl)phenylamine)-4-(4'-(2,2-dicyanovinyl)phenyl) naphthalene-1,8-dicarboxylic monoimide (TPA-NI-DCN), consisting of triphenylamine (TPA) donors and naphthalimide (NI)/dicyanovinylene (DCN) acceptors was synthesized and characterized. In conjunction with previously reported D-A based materials, the additional DCN moiety attached as end group in the D-A-A configuration can result in a stable charge transfer (CT) and charge-separated state to maintain the ON state current. The vacuum-deposited TPA-NI-DCN device fabricated as an active memory layer was demonstrated to exhibit write-once-read-many (WORM) switching characteristics of organic nonvolatile memory due to the strong polarity of the TPA-NI-DCN moiety. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Fabrication and study of hybrid molecule/superconductor assemblies

International Nuclear Information System (INIS)

McDevitt, J.T.; Haupt, S.G.; Jurbergs, D.; Riley, D.R.; Zhao, J.; Zhou, J.P.; Lo, K.; Grassi, J.; Jones, C.

1994-01-01

The fabrication of electronic devices from molecular materials has attracted much attention recently. Schottky diodes, molecular transistors, metal-insulator-semiconductor diodes, MIS field effect transistors and light emitting diodes have all been prepared utilizing such substances. The active elements in these devices have been constructed by depositing the molecular phase onto the surface of a metal, semiconductor or insulating substrate. With the recent discovery of high temperature superconductivity, new opportunities now exist for the study of molecule/superconductor interactions as well as for the construction of novel hybrid molecule/superconductor devices. In this paper, methods for preparing the first two classes of composite molecule/superconductor devices are reported. Consequently, light sensors based on organic dye-coated superconductor junctions as well as molecular switches fashioned from organic conductive polymer-coated superconductor microbridges are discussed. Moreover, the initial results related to the study of molecule/superconductor energy and electron transfer phenomena are reported

A DFT and QTAIM study of the adsorption of organic molecules over the copper-doped coronene and circumcoronene

Science.gov (United States)

Malček, Michal; Cordeiro, M. Natalia D. S.

2018-01-01

Graphene based materials are nowadays extensively studied because of their potential applications as gas sensors, biosensors or adsorbents. Doping the graphene surface with heteroatoms or transition metals can improve its electronic properties and chemical reactivity. Polyaromatic hydrocarbons coronene and circumcoronene can be used as models of tiny graphene quantum dots. The adsorption of a set of organic molecules (water, hydrogen peroxide, hydrogen sulfide, methanol, ethanol and oxygen molecule) over the copper-doped coronene and circumcoronene was theoretically studied using density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM). In the case of coronene, only one site was considered for the Cu-doping, whereas in the case of circumcoronene being a polyaromatic hydrocarbon composed of 54 carbon atoms, three different sites for Cu-doping were considered. For the systems under study, the adsorption of O2 was found energetically the most favorable, with energetic outcome ranging from -3.1 to -3.7 eV related to the position of dopant Cu atom. Changes in the topology of charge densities at Cu and in its vicinity after the adsorption of studied molecules were investigated in the framework of QTAIM. In addition, QTAIM analysis of bond critical points (BCP) was employed to study the character of the newly formed chemical bonds. The results of this study point out the suitability of Cu-doped graphene materials as sensors and/or adsorbents in practical applications.

Uranus: a rapid prototyping tool for FPGA embedded computer vision

Science.gov (United States)

Rosales-Hernández, Victor; Castillo-Jimenez, Liz; Viveros-Velez, Gilberto; Zuñiga-Grajeda, Virgilio; Treviño Torres, Abel; Arias-Estrada, M.

2007-01-01

The starting point for all successful system development is the simulation. Performing high level simulation of a system can help to identify, insolate and fix design problems. This work presents Uranus, a software tool for simulation and evaluation of image processing algorithms with support to migrate them to an FPGA environment for algorithm acceleration and embedded processes purposes. The tool includes an integrated library of previous coded operators in software and provides the necessary support to read and display image sequences as well as video files. The user can use the previous compiled soft-operators in a high level process chain, and code his own operators. Additional to the prototyping tool, Uranus offers FPGA-based hardware architecture with the same organization as the software prototyping part. The hardware architecture contains a library of FPGA IP cores for image processing that are connected with a PowerPC based system. The Uranus environment is intended for rapid prototyping of machine vision and the migration to FPGA accelerator platform, and it is distributed for academic purposes.

Specifications in software prototyping

OpenAIRE

Luqi; Chang, Carl K.; Zhu, Hong

1998-01-01

We explore the use of software speci®cations for software prototyping. This paper describes a process model for software prototyping, and shows how specifications can be used to support such a process via a cellular mobile phone switch example.

Courthouse Prototype Building

Energy Technology Data Exchange (ETDEWEB)

Malhotra, Mini [ORNL; New, Joshua Ryan [ORNL; Im, Piljae [ORNL

2018-02-01

As part of DOE's support of ANSI/ASHRAE/IES Standard 90.1 and IECC, researchers at Pacific Northwest National Laboratory (PNNL) apply a suite of prototype buildings covering 80% of the commercial building floor area in the U.S. for new construction. Efforts have started on expanding the prototype building suite to cover 90% of the commercial building floor area in the U.S., by developing prototype models for additional building types including place of worship, public order and safety, public assembly. Courthouse is courthouse is a sub-category under the “Public Order and Safety" building type category; other sub-categories include police station, fire station, and jail, reformatory or penitentiary.ORNL used building design guides, databases, and documented courthouse projects, supplemented by personal communication with courthouse facility planning and design experts, to systematically conduct research on the courthouse building and system characteristics. This report documents the research conducted for the courthouse building type and proposes building and system characteristics for developing a prototype building energy model to be included in the Commercial Building Prototype Model suite. According to the 2012 CBECS, courthouses occupy a total of 436 million sqft of floor space or 0.5% of the total floor space in all commercial buildings in the US, next to fast food (0.35%), grocery store or food market (0.88%), and restaurant or cafeteria (1.2%) building types currently included in the Commercial Prototype Building Model suite. Considering aggregated average, courthouse falls among the larger with a mean floor area of 69,400 sqft smaller fuel consumption intensity building types and an average of 94.7 kBtu/sqft compared to 77.8 kBtu/sqft for office and 80 kBtu/sqft for all commercial buildings.Courthouses range in size from 1000 sqft to over a million square foot building gross square feet and 1 courtroom to over 100 courtrooms. Small courthouses

Modeling self-organization of novel organic materials

Science.gov (United States)

Sayar, Mehmet

In this thesis, the structural organization of oligomeric multi-block molecules is analyzed by computational analysis of coarse-grained models. These molecules form nanostructures with different dimensionalities, and the nanostructured nature of these materials leads to novel structural properties at different length scales. Previously, a number of oligomeric triblock rodcoil molecules have been shown to self-organize into mushroom shaped noncentrosymmetric nanostructures. Interestingly, thin films of these molecules contain polar domains and a finite macroscopic polarization. However, the fully polarized state is not the equilibrium state. In the first chapter, by solving a model with dipolar and Ising-like short range interactions, we show that polar domains are stable in films composed of aggregates as opposed to isolated molecules. Unlike classical molecular systems, these nanoaggregates have large intralayer spacings (a ≈ 6 nm), leading to a reduction in the repulsive dipolar interactions that oppose polar order within layers. This enables the formation of a striped pattern with polar domains of alternating directions. The energies of the possible structures at zero temperature are computed exactly and results of Monte Carlo simulations are provided at non-zero temperatures. In the second chapter, the macroscopic polarization of such nanostructured films is analyzed in the presence of a short range surface interaction. The surface interaction leads to a periodic domain structure where the balance between the up and down domains is broken, and therefore films of finite thickness have a net macroscopic polarization. The polarization per unit volume is a function of film thickness and strength of the surface interaction. Finally, in chapter three, self-organization of organic molecules into a network of one dimensional objects is analyzed. Multi-block organic dendron rodcoil molecules were found to self-organize into supramolecular nanoribbons (threads) and

Implicit face prototype learning from geometric information.

Science.gov (United States)

Or, Charles C-F; Wilson, Hugh R

2013-04-19

There is evidence that humans implicitly learn an average or prototype of previously studied faces, as the unseen face prototype is falsely recognized as having been learned (Solso & McCarthy, 1981). Here we investigated the extent and nature of face prototype formation where observers' memory was tested after they studied synthetic faces defined purely in geometric terms in a multidimensional face space. We found a strong prototype effect: The basic results showed that the unseen prototype averaged from the studied faces was falsely identified as learned at a rate of 86.3%, whereas individual studied faces were identified correctly 66.3% of the time and the distractors were incorrectly identified as having been learned only 32.4% of the time. This prototype learning lasted at least 1 week. Face prototype learning occurred even when the studied faces were further from the unseen prototype than the median variation in the population. Prototype memory formation was evident in addition to memory formation of studied face exemplars as demonstrated in our models. Additional studies showed that the prototype effect can be generalized across viewpoints, and head shape and internal features separately contribute to prototype formation. Thus, implicit face prototype extraction in a multidimensional space is a very general aspect of geometric face learning. Copyright © 2013 Elsevier Ltd. All rights reserved.

Novice designers’ use of prototypes in engineering design

Science.gov (United States)

Deininger, Michael; Daly, Shanna R.; Sienko, Kathleen H.; Lee, Jennifer C.

2017-01-01

Prototypes are essential tools in product design processes, but are often underutilized by novice designers. To help novice designers use prototypes more effectively, we must first determine how they currently use prototypes. In this paper, we describe how novice designers conceptualized prototypes and reported using them throughout a design project, and compare reported prototyping use to prototyping best practices. We found that some of the reported prototyping practices by novice designers, such as using inexpensive prototypes early and using prototypes to define user requirements, occurred infrequently and lacked intentionality. Participants’ initial descriptions of prototypes were less sophisticated than how they later described using them and only upon prompted reflection did participants recognize more specific benefits of using prototypes. PMID:29398740

Carbon Chain Anions and the Growth of Complex Organic Molecules in Titan’s Ionosphere

Science.gov (United States)

Desai, R. T.; Coates, A. J.; Wellbrock, A.; Vuitton, V.; Crary, F. J.; González-Caniulef, D.; Shebanits, O.; Jones, G. H.; Lewis, G. R.; Waite, J. H.; Cordiner, M.; Taylor, S. A.; Kataria, D. O.; Wahlund, J.-E.; Edberg, N. J. T.; Sittler, E. C.

2017-08-01

Cassini discovered a plethora of neutral and ionized molecules in Titan’s ionosphere including, surprisingly, anions and negatively charged molecules extending up to 13,800 u q-1. In this Letter, we forward model the Cassini electron spectrometer response function to this unexpected ionospheric component to achieve an increased mass resolving capability for negatively charged species observed at Titan altitudes of 950-1300 km. We report on detections consistently centered between 25.8 and 26.0 u q-1 and between 49.0-50.1 u q-1 which are identified as belonging to the carbon chain anions, CN-/C3N- and/or C2H-/C4H-, in agreement with chemical model predictions. At higher ionospheric altitudes, detections at 73-74 u q-1 could be attributed to the further carbon chain anions C5N-/C6H- but at lower altitudes and during further encounters extend over a higher mass/charge range. This, as well as further intermediary anions detected at >100 u, provide the first evidence for efficient anion chemistry in space involving structures other than linear chains. Furthermore, at altitudes below environments where chain anions have been observed and shows that anion chemistry plays a role in the formation of complex organics within a planetary atmosphere as well as in the interstellar medium.

Prototyping of user interfaces for mobile applications

CERN Document Server

Bähr, Benjamin

2017-01-01

This book investigates processes for the prototyping of user interfaces for mobile apps, and describes the development of new concepts and tools that can improve the prototype driven app development in the early stages. It presents the development and evaluation of a new requirements catalogue for prototyping mobile app tools that identifies the most important criteria such tools should meet at different prototype-development stages. This catalogue is not just a good point of orientation for designing new prototyping approaches, but also provides a set of metrics for a comparing the performance of alternative prototyping tools. In addition, the book discusses the development of Blended Prototyping, a new approach for prototyping user interfaces for mobile applications in the early and middle development stages, and presents the results of an evaluation of its performance, showing that it provides a tool for teamwork-oriented, creative prototyping of mobile apps in the early design stages.

Magneto-transport and optical control of magnetization in organic systems: From polymers to molecule-based magnets

Science.gov (United States)

Bozdag, Kadriye Deniz

Organic systems can be synthesized to have various impressive properties such as room temperature magnetism, electrical conductivity as high as conventional metals and magnetic field dependent transport. In this dissertation, we report comprehensive experimental studies in two different classes of organic systems, V-Cr Prussian blue molecule-based magnets and polyaniline nanofiber networks. The first system, V-Cr Prussian blue magnets, belongs to a family of cyano-bridged bi-metallic compounds which display a broad range of interesting photoinduced magnetic properties. A notable example for optically controllable molecule-based magnets is Co-Fe Prussian blue magnet (Tc ˜ 12 K), which exhibits light-induced changes in between magnetic states together with glassy behavior. In this dissertation, the first reports of reversible photoinduced magnetic phenomena in V-Cr Prussian blue analogs and the analysis of its AC and DC magnetization behavior are presented. Optical excitation of V-Cr Prussian blue, one of the few room temperature molecule-based magnets, with UV light (lambda = 350 nm) suppresses magnetization, whereas subsequent excitation with green light (lambda = 514 nm) increases magnetization. The partial recovery effect of green light is observed only when the sample is previously UV-irradiated. Moreover the photoinduced state has a long lifetime at low temperatures (tau > 106 s at T = 10 K) indicating that V-Cr Prussian blue reaches a hidden metastable state upon illumination with UV light. The effects of optical excitation are maintained up to 200 K and completely erased when the sample is warmed above 250 K. Results of detailed magnetic studies and the likely microscopic mechanisms for the photo illumination effects on magnetic properties are discussed. The second organic system, polyaniline nanofiber networks, was synthesized via dilute polymerization and studied at low and high electric and magnetic fields for temperatures 2 K--250 K for their magneto

Alpha particle response for a prototype radiation survey meter based on poly(ethylene terephthalate) with un-doping fluorescent guest molecules

International Nuclear Information System (INIS)

Nguyen, Philip; Nakamura, Hidehito; Sato, Nobuhiro; Takahashi, Tomoyuki; Maki, Daisuke; Kanayama, Masaya; Takahashi, Sentaro; Kitamura, Hisashi; Shirakawa, Yoshiyuki

2016-01-01

There is no radiation survey meter that can discriminate among alpha particles, beta particles, and gamma-rays with one material. Previously, undoped poly(ethylene terephthalate) (PET) has been shown to be an effective material for beta particle and gamma-ray detection. Here, we demonstrate a prototype survey meter for alpha particles based on undoped PET. A 140 × 72 × 1-mm PET substrate was fabricated with mirrored surfaces. It was incorporated in a unique detection section of the survey meter that directly detects alpha particles. The prototype exhibited an unambiguous response to alpha particles from a 241 Am radioactive source. These results demonstrate that undoped PET can perform well in survey meters for alpha particle detection. Overall, the PET-based survey meter has the potential to detect multiple types of radiation, and will spawn an unprecedented type of radiation survey meter based on undoped aromatic ring polymers. (author)

EUCLID ARCHIVE SYSTEM PROTOTYPE

NARCIS (Netherlands)

Belikov, Andrey; Williams, Owen; Droge, Bob; Tsyganov, Andrey; Boxhoorn, Danny; McFarland, John; Verdoes Kleijn, Gijs; Valentijn, E; Altieri, Bruno; Dabin, Christophe; Pasian, F.; Osuna, Pedro; Soille, P.; Marchetti, P.G.

2014-01-01

The Euclid Archive System prototype is a functional information system which is used to address the numerous challenges in the development of fully functional data processing system for Euclid. The prototype must support the highly distributed nature of the Euclid Science Ground System, with Science

Single-Molecule Electronics: Chemical and Analytical Perspectives.

Science.gov (United States)

Nichols, Richard J; Higgins, Simon J

2015-01-01

It is now possible to measure the electrical properties of single molecules using a variety of techniques including scanning probe microcopies and mechanically controlled break junctions. Such measurements can be made across a wide range of environments including ambient conditions, organic liquids, ionic liquids, aqueous solutions, electrolytes, and ultra high vacuum. This has given new insights into charge transport across molecule electrical junctions, and these experimental methods have been complemented with increasingly sophisticated theory. This article reviews progress in single-molecule electronics from a chemical perspective and discusses topics such as the molecule-surface coupling in electrical junctions, chemical control, and supramolecular interactions in junctions and gating charge transport. The article concludes with an outlook regarding chemical analysis based on single-molecule conductance.

PRMS Data Warehousing Prototype

Science.gov (United States)

Guruvadoo, Eranna K.

2002-01-01

Project and Resource Management System (PRMS) is a web-based, mid-level management tool developed at KSC to provide a unified enterprise framework for Project and Mission management. The addition of a data warehouse as a strategic component to the PRMS is investigated through the analysis, design and implementation processes of a data warehouse prototype. As a proof of concept, a demonstration of the prototype with its OLAP's technology for multidimensional data analysis is made. The results of the data analysis and the design constraints are discussed. The prototype can be used to motivate interest and support for an operational data warehouse.

Gas Chromatographic-Ion Trap Mass Spectrometric Analysis of Volatile Organic Compounds by Ion-Molecule Reactions Using the Electron-Deficient Reagent Ion CCl{3/+}

Science.gov (United States)

Wang, Cheng-Zhong; Su, Yue; Wang, Hao-Yang; Guo, Yin-Long

2011-10-01

When using tetrachloromethane as the reagent gas in gas chromatography-ion trap mass spectrometry equipped with hybrid ionization source, the cation CCl{3/+} was generated in high abundance and further gas-phase experiments showed that such an electron-deficient reagent ion CCl{3/+} could undergo interesting ion-molecule reactions with various volatile organic compounds, which not only present some informative gas-phase reactions, but also facilitate qualitative analysis of diverse volatile compounds by providing unique mass spectral data that are characteristic of particular chemical structures. The ion-molecule reactions of the reagent ion CCl{3/+} with different types of compounds were studied, and results showed that such reactions could give rise to structurally diagnostic ions, such as [M + CCl3 - HCl]+ for aromatic hydrocarbons, [M - OH]+ for saturated cyclic ether, ketone, and alcoholic compounds, [M - H]+ ion for monoterpenes, M·+ for sesquiterpenes, [M - CH3CO]+ for esters, as well as the further fragment ions. The mechanisms of ion-molecule reactions of aromatic hydrocarbons, aliphatic ketones and alcoholic compounds with the reagent ion CCl{3/+} were investigated and proposed according to the information provided by MS/MS experiments and theoretical calculations. Then, this method was applied to study volatile organic compounds in Dendranthema indicum var. aromaticum and 20 compounds, including monoterpenes and their oxygen-containing derivatives, aromatic hydrocarbon and sesquiterpenes were identified using such ion-molecule reactions. This study offers a perspective and an alternative tool for the analysis and identification of various volatile compounds.

Complex organic molecules in the interstellar medium: IRAM 30 m line survey of Sagittarius B2(N) and (M)

Science.gov (United States)

Belloche, A.; Müller, H. S. P.; Menten, K. M.; Schilke, P.; Comito, C.

2013-11-01

Context. The discovery of amino acids in meteorites fallen to Earth and the detection of glycine, the simplest of them, in samples returned from a comet to Earth strongly suggest that the chemistry of the interstellar medium is capable of producing such complex organic molecules and that they may be widespread in our Galaxy. Aims: Our goal is to investigate the degree of chemical complexity that can be reached in the interstellar medium, in particular in dense star-forming regions. Methods: We performed an unbiased, spectral line survey toward Sgr B2(N) and (M), two regions where high-mass stars are formed, with the IRAM 30 m telescope in the 3 mm atmospheric transmission window. Partial surveys at 2 and 1.3 mm were performed in parallel. The spectra were analyzed with a simple radiative transfer model that assumes local thermodynamic equilibrium but takes optical depth effects into account. Results: About 3675 and 945 spectral lines with a peak signal-to-noise ratio higher than 4 are detected at 3 mm toward Sgr B2(N) and (M), i.e. about 102 and 26 lines per GHz, respectively. This represents an increase by about a factor of two over previous surveys of Sgr B2. About 70% and 47% of the lines detected toward Sgr B2(N) and (M) are identified and assigned to 56 and 46 distinct molecules as well as to 66 and 54 less abundant isotopologues of these molecules, respectively. In addition, we report the detection of transitions from 59 and 24 catalog entries corresponding to vibrationally or torsionally excited states of some of these molecules, respectively, up to a vibration energy of 1400 cm-1 (2000 K). Excitation temperatures and column densities were derived for each species but should be used with caution. The rotation temperatures of the detected complex molecules typically range from ~50 to 200 K. Among the detected molecules, aminoacetonitrile, n-propyl cyanide, and ethyl formate were reported for the first time in space based on this survey, as were five rare

Enantiomeric separation of complex organic molecules produced from irradiation of interstellar/circumstellar ice analogs

Science.gov (United States)

Nuevo, M.; Meierhenrich, U. J.; D'Hendecourt, L.; Muñoz Caro, G. M.; Dartois, E.; Deboffle, D.; Thiemann, W. H.-P.; Bredehöft, J.-H.; Nahon, L.

Irradiation of interstellar/circumstellar ice analogs by ultraviolet (UV) light followed by warm up in the laboratory leads to the formation of complex organic molecules, stable at room temperature. Hydrolysis of the room temperature residue releases amino acids, the building blocks of proteins. These amino acids exist in two different forms (L and D), but proteins encountered in living beings consist exclusively of L enantiomers. The origin of this property, called homochirality, is still unknown. Amino acids can be detected and quantified by chemical techniques such as chiral gas chromatography coupled with mass spectrometry (GC-MS). Enantiomers of chiral organics are also known to interact selectively with circularly polarized light (CPL), leading to a selective production or destruction of the final compounds. This paper describes how we settled an experiment where amino acids are formed by irradiation of interstellar/circumstellar ice analogs with ultraviolet (UV) CPL, produced by a synchrotron radiation beamline, which allowed us to quantify the effect of such polarized light on the production of amino acids. These results can be compared to the enantiomeric excesses measured in primitive meteorites such as Murchison.

Study of the degradation of organic molecules complexing radionuclides by using Advanced Oxidation Processes

International Nuclear Information System (INIS)

Rekab, K.

2014-01-01

This research thesis reports the study of the application of two AOPs (Advanced Oxidation Processes) to degrade and mineralise organic molecules which are complexing radio-elements, and thus to allow their concentrations by trapping on mineral matrices. EDTA (ethylene diamine tetraacetic acid) is chosen as reference organic complexing agent for preliminary tests performed with inactive cobalt 59 before addressing actual nuclear effluents with active cobalt 60. The author first presents the industrial context (existing nuclear wastes, notably liquid effluents and their processing) and proposes an overview of the state of the art on adsorption and precipitation of cobalt (natural and radioactive isotope). Then, the author presents the characteristics of the various studied oxides, the photochemical reactor used to perform tests, experimental techniques and operational modes. Results are then presented regarding various issues: adsorption of EDTA and the Co-EDTA complex, and cobalt precipitation; determination of the lamp photon flow by chemical actinometry and by using the Keitz method; efficiency of different processes (UV, UV/TiO 2 , UV/H 2 O 2 ) to degrade EDTA and to degrade the Co-EDTA complex; processing of a nuclear effluent coming from La Hague pools with determination of decontamination factors

The Detection of Hot Cores and Complex Organic Molecules in the Large Magellanic Cloud

Science.gov (United States)

Sewiło, Marta; Indebetouw, Remy; Charnley, Steven B.; Zahorecz, Sarolta; Oliveira, Joana M.; van Loon, Jacco Th.; Ward, Jacob L.; Chen, C.-H. Rosie; Wiseman, Jennifer; Fukui, Yasuo; Kawamura, Akiko; Meixner, Margaret; Onishi, Toshikazu; Schilke, Peter

2018-02-01

We report the first extragalactic detection of the complex organic molecules (COMs) dimethyl ether (CH3OCH3) and methyl formate (CH3OCHO) with the Atacama Large Millimeter/submillimeter Array (ALMA). These COMs, together with their parent species methanol (CH3OH), were detected toward two 1.3 mm continuum sources in the N 113 star-forming region in the low-metallicity Large Magellanic Cloud (LMC). Rotational temperatures ({T}{rot}∼ 130 K) and total column densities ({N}{rot}∼ {10}16 cm‑2) have been calculated for each source based on multiple transitions of CH3OH. We present the ALMA molecular emission maps for COMs and measured abundances for all detected species. The physical and chemical properties of two sources with COMs detection, and the association with H2O and OH maser emission, indicate that they are hot cores. The fractional abundances of COMs scaled by a factor of 2.5 to account for the lower metallicity in the LMC are comparable to those found at the lower end of the range in Galactic hot cores. Our results have important implications for studies of organic chemistry at higher redshift.

Designing and testing prototypes

NARCIS (Netherlands)

Vereijken, P.; Wijnands, F.; Stol, W.

1995-01-01

This second progress report focuses on designing a theoretical prototype by linking parameters to methods and designing the methods in this context until they are ready for initial testing. The report focuses also on testing and improving the prototype in general and the methods in particular until

A single-molecule diode

Science.gov (United States)

Elbing, Mark; Ochs, Rolf; Koentopp, Max; Fischer, Matthias; von Hänisch, Carsten; Weigend, Florian; Evers, Ferdinand; Weber, Heiko B.; Mayor, Marcel

2005-06-01

We have designed and synthesized a molecular rod that consists of two weakly coupled electronic π -systems with mutually shifted energy levels. The asymmetry thus implied manifests itself in a current-voltage characteristic with pronounced dependence on the sign of the bias voltage, which makes the molecule a prototype for a molecular diode. The individual molecules were immobilized by sulfur-gold bonds between both electrodes of a mechanically controlled break junction, and their electronic transport properties have been investigated. The results indeed show diode-like current-voltage characteristics. In contrast to that, control experiments with symmetric molecular rods consisting of two identical π -systems did not show significant asymmetries in the transport properties. To investigate the underlying transport mechanism, phenomenological arguments are combined with calculations based on density functional theory. The theoretical analysis suggests that the bias dependence of the polarizability of the molecule feeds back into the current leading to an asymmetric shape of the current-voltage characteristics, similar to the phenomena in a semiconductor diode. Author contributions: F.E., H.B.W., and M.M. designed research; M.E., R.O., M.K., M.F., F.E., H.B.W., and M.M. performed research; M.E., R.O., M.K., M.F., C.v.H., F.W., F.E., H.B.W., and M.M. contributed new reagents/analytic tools; M.E., R.O., M.K., C.v.H., F.E., H.B.W., and M.M. analyzed data; and F.E., H.B.W., and M.M. wrote the paper.This paper was submitted directly (Track II) to the PNAS office.Abbreviations: A, acceptor; D, donor; MCB, mechanically controlled break junction.Data deposition: The atomic coordinates have been deposited in the Cambridge Structural Database, Cambridge Crystallographic Data Centre, Cambridge CB2 1EZ, United Kingdom (CSD reference no. 241632).

Laser spectroscopy on organic molecules.

Science.gov (United States)

Imasaka, T

1996-06-01

Various laser spectrometric methods have been developed until now. Especially, laser fluorometry is most sensitive and is frequently combined with a separation technique such as capillary electrophoresis. For non-fluorescent compounds, photothermal spectrometry may be used instead. A diode laser is potentially useful for practical trace analysis, because of its low cost and long-term trouble-free operation. On the other hand, monochromaticity of the laser is essential in high-resolution spectrometry, e.g. in low temperature spectrometry providing a very sharp spectral feature. Closely-related compounds such as isomers can easily be differentiated, and information for assignment is obtained from the spectrum. Multiphoton ionization mass spectrometry is useful for soft ionization, providing additional information concerned with molecular weight and chemical structure. A short laser pulse with a sufficient energy is suitable for rapid heating of the solid surface. A matrix-assisted laser desorption/ion-ization technique is recently employed for introduction of a large biological molecule into a vacuum for mass analysis. In the future, laser spectrometry will be developed by a combination with state-of-the-art laser technology. In the 21st century, new laser spectrometry will be developed, which may be based on revolutionary ideas or unexpected discoveries. Such studies will open new frontiers in analytical laser spectroscopy.

Assessment of oscillator strengths with multiconfigurational short-range density functional theory for electronic excitations in organic molecules

DEFF Research Database (Denmark)

Hedegård, Erik Donovan

2017-01-01

considered the large collection of organic molecules whose excited states were investigated with a range of electronic structure methods by Thiel et al. As a by-product of our calculations of oscillator strengths, we also obtain electronic excitation energies, which enable us to compare the performance......We have in a series of recent papers investigated electronic excited states with a hybrid between a complete active space self-consistent field (CASSCF) wave function and density functional theory (DFT). This method has been dubbed the CAS short-range DFT method (CAS–srDFT). The previous papers...

Prototypes in engineering design: Definitions and strategies

DEFF Research Database (Denmark)

Jensen, Lasse Skovgaard; Özkil, Ali Gürcan; Mortensen, Niels Henrik

2016-01-01

By reviewing literature, we investigate types, purposes and definitions of prototypes. There is no overarching definition of a prototype, but we identify five categories of prototypes in litterature. We further synthesize and reference previous work to create an overview of aspects in prototyping...

Nuclear magnetic resonance of laser-polarized noble gases in molecules, materials and organisms

Energy Technology Data Exchange (ETDEWEB)

Goodson, Boyd McLean [Univ. of California, Berkeley, CA (United States)

1999-12-01

Conventional nuclear magnetic resonance (NMR) spectroscopy and magnetic resonance imaging (MRI) are fundamentally challenged by the insensitivity that stems from the ordinarily low spin polarization achievable in even the strongest NMR magnets. However, by transferring angular momentum from laser light to electronic and nuclear spins, optical pumping methods can increase the nuclear spin polarization of noble gases by several orders of magnitude, thereby greatly enhancing their NMR sensitivity. This dissertation is primarily concerned with the principles and practice of optically pumped nuclear magnetic resonance (OPNMR). The enormous sensitivity enhancement afforded by optical pumping noble gases can be exploited to permit a variety of novel NMR experiments across many disciplines. Many such experiments are reviewed, including the void-space imaging of organisms and materials, NMR and MRI of living tissues, probing structure and dynamics of molecules in solution and on surfaces, and zero-field NMR and MRI.

Nuclear magnetic resonance of laser-polarized noble gases in molecules, materials and organisms

International Nuclear Information System (INIS)

Goodson, Boyd M.

1999-01-01

Conventional nuclear magnetic resonance (NMR) spectroscopy and magnetic resonance imaging (MRI) are fundamentally challenged by the insensitivity that stems from the ordinarily low spin polarization achievable in even the strongest NMR magnets. However, by transferring angular momentum from laser light to electronic and nuclear spins, optical pumping methods can increase the nuclear spin polarization of noble gases by several orders of magnitude, thereby greatly enhancing their NMR sensitivity. This dissertation is primarily concerned with the principles and practice of optically pumped nuclear magnetic resonance (OPNMR). The enormous sensitivity enhancement afforded by optical pumping noble gases can be exploited to permit a variety of novel NMR experiments across many disciplines. Many such experiments are reviewed, including the void-space imaging of organisms and materials, NMR and MRI of living tissues, probing structure and dynamics of molecules in solution and on surfaces, and zero-field NMR and MRI

Metal-Organic Frameworks for Resonant-Gravimetric Detection of Trace-Level Xylene Molecules.

Science.gov (United States)

Xu, Tao; Xu, Pengcheng; Zheng, Dan; Yu, Haitao; Li, Xinxin

2016-12-20

As one of typical VOCs, xylene is seriously harmful to human health. Nowadays, however, there is really lack of portable sensing method to directly detect environmental xylene that has chemical inertness. Especially when the concentration of xylene is lower than the human olfactory threshold of 470 ppb, people are indeed hard to be aware of and avoid this harmful vapor. Herein the metal-organic framework (MOF) of HKUST-1 is first explored for sensing to the nonpolar molecule of p-xylene. And the sensing mechanism is identified that is via host-guest interaction of MOF with xylene molecule. By loading MOFs on mass-gravimetric resonant-cantilevers, sensing experiments for four MOFs of MOF-5, HKUST-1, ZIF-8, and MOF-177 approve that HKUST-1 has the highest sensitivity to p-xylene. The resonant-gravimetric sensing experiments with our HKUST-1 based sensors have demonstrated that trace-level p-xylene of 400 ppb can be detected that is lower than the human olfactory threshold of 470 ppb. We analyze that the specificity of HKUST-1 to xylene comes from Cu 2+ -induced moderate Lewis acidity and the "like dissolves like" interaction of the benzene ring. In situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) is used to elucidate the adsorbing/sensing mechanism of HKUST-1 to p-xylene, where p-xylene adsorbing induced blue-shift phenomenon is observed that confirms the sensing mechanism. Our study also indicates that the sensor shows good selectivity to various kinds of common interfering gases. And the long-term repeatability and stability of the sensing material are also approved for the usage/storage period of two months. This research approves that the MOF materials exhibit potential usages for high performance chemical sensors applications.

Organic extract of diesel exhaust particles stimulates expression of Ia and costimulatory molecules associated with antigen presentation in rat peripheral blood monocytes but not in alveolar macrophages

International Nuclear Information System (INIS)

Koike, Eiko; Kobayashi, Takahiro

2005-01-01

We hypothesized that diesel exhaust particles (DEP) induce the activation of antigen-presenting cells (APC) in lung. The present study was designed to clarify the following about DEP: (1) whether it affects the expression of Ia and B7 molecules in alveolar macrophages (AM) as a mature cell or in peripheral blood monocytes (PBM) as an immature cell (2) if it affects the antigen-presenting (AP) activity of PBM (3) what component of DEP is responsible for the effects, and (4) whether the effect of DEP is related to oxidative stress. DEP was extracted with methylene chloride. Cells were exposed to whole DEP, organic extract, or residual particles for 24 h. Cell-surface molecules were measured by flow cytometry. AP activity was assessed by antigen-specific T cell proliferation. Whole DEP or organic extract significantly increased the expression of Ia and B7 molecules on PBM but not on AM. No significant effect of residual particles was observed. A low concentration of organic extract also increased the AP activity of PBM. When the induction of an antioxidative enzyme was assessed, heme oxygenase-1 protein was found to be significantly increased by exposure to whole DEP, and the organic extract was more effective than the residual particles. Furthermore, the organic extract-induced expression of Ia antigen on PBM was reduced by the addition of an antioxidative agent. These results suggest that DEP may act on immature APC and enhance their AP activity and that the action contributing to oxidative stress may be mediated by organic compounds of DEP

The largest molecules in space

International Nuclear Information System (INIS)

Greenberg, J.M.

1983-01-01

The bulk of complex molecules in the space between the stars is shown to be in the small frozen particles of interstellar dust. Each dust grain typically contains some 10 9 atoms of oxygen, carbon and nitrogen in an amorphous molecular mixture. As a result of chemical processing of the particles by ultraviolet photons over times spanning proportional10 8 -10 9 years a substantial portion of each dust grain is converted into complex organic molecules whose maximum molecular weight is limited only by the size of the grain. Laboratory studies of evolution of analog grain materials shows that molecular weights of the order of 500 are readily created and that there is an excellent probability of much more complex molecules being produced. The organic dust component constitutes about one tenth of a percent of the total mass of the Milky Way and far outweighs any estimates of the total mass of all the planets. A planet like the earth is continually accreting matter from space and there was a high probability that in the first five hundred million years after its crust formed it passed through several dark clouds and accreted from a hundred million to ten thousand million tonnes of the organic material of the interstellar dust during each passage. It is suggested that this rain of material could have provided the molecular templates for the origin of life. (orig.)

Strategies For Immobilization Of Bioactive Organic Molecules On Titanium Implant Surfaces – A Review

Directory of Open Access Journals (Sweden)

Panayotov Ivan V.

2015-03-01

Full Text Available Numerous approaches have been used to improve the tissue-implant interface of titanium (Ti and titanium alloy (Ti6Al4V. They all aim at increasing cell migration and attachment to the metal, preventing unspecific protein adsorption and improving post-implantation healing process. Promising methods for titanium and titanium alloy surface modification are based on the immobilization of biologically active organic molecules. New and interesting biochemical approaches to such surface modification include layer-by-layer deposition of polyelectrolyte films, phage display-selected surface binding peptides and self-assembled DNA monolayer systems. The present review summarizes the scientific information about these methods, which are at in vitro or in vivo development stages, and hopes to promote their future application in dental implantology and in oral and maxillofacial surgery.

Nonvolatile Memory Elements Based on the Intercalation of Organic Molecules Inside Carbon Nanotubes

Science.gov (United States)

Meunier, Vincent; Kalinin, Sergei V.; Sumpter, Bobby G.

2007-02-01

We propose a novel class of nonvolatile memory elements based on the modification of the transport properties of a conducting carbon nanotube by the presence of an encapsulated molecule. The guest molecule has two stable orientational positions relative to the nanotube that correspond to conducting and nonconducting states. The mechanism, governed by a local gating effect of the molecule on the electronic properties of the nanotube host, is studied using density functional theory. The mechanisms of reversible reading and writing of information are illustrated with a F4TCNQ molecule encapsulated inside a metallic carbon nanotube. Our results suggest that this new type of nonvolatile memory element is robust, fatigue-free, and can operate at room temperature.

Prototype moving-ring reactor

International Nuclear Information System (INIS)

Smith, A.C. Jr.; Ashworth, C.P.; Abreu, K.E.

1981-01-01

The objective of this work was to design a prototype fusion reactor based on fusion plasmas confined as ''Compact Toruses.' Six major criteria guided the prototype design. The prototype must: (1) produce net electricity decisively (P/sub net/ >70% of P/sub gross/), with P/sub net/ approximately 100 MW(e); (2) have small physical size (low project cost) but commercial plant; (3) have all features required of commerical plants; (4) avoid unreasonable extrapolation of technology; (5) minimize nuclear issues substantially, i.e. accident and waste issues of public concern, and (6) be modular (to permit repetitive fabrication of parts) and be maintainable with low occupational radiological exposures

Influence of the crystallographic structure of the electrode surface on the structure of the electrical double layer and adsorption of organic molecules

International Nuclear Information System (INIS)

Kochorovski, Z.; Zagorska, I.; Pruzhkovska-Drakhal, R.; Trasatti, S.

1995-01-01

The results of systematic investigation of influence of crystal structure of Bi-, Sb- and Cd-electrode surfaces on regularities of double electric layer structure in aqueous and nonaqueous solutions of surface-nonactive electrolyte are given. Influence of electrode surface characteristics on adsorptive behaviour of different organic molecules has been studied. General regularities of of chemical nature influence and surface crystallographic structure on the double layer structure and on organic compounds adsorption have been established. 57 refs., 7 figs., 4 tabs

Organized single-molecule magnets: direct observation of new Mn12 derivatives on gold

International Nuclear Information System (INIS)

Cornia, A.; Fabretti, A.C.; Pacchioni, M.; Zobbi, L.; Bonacchi, D.; Caneschi, A.; Gatteschi, D.; Biagi, R.; Del Pennino, U.; De Renzi, V.; Gurevich, L.; Zant, H.S.J. van der

2004-01-01

Gold adsorbates of the dodecamanganese(III,IV) single-molecule magnet (SMM) [Mn 12 O 12 (L) 16 (H 2 O) 4 ] where L=16-(acetylthio)hexadecanoate have been prepared and investigated by X-ray photoelectron spectroscopy and scanning tunneling microscopy (STM). The successful imaging of Mn 12 molecules by STM represents a first step toward the magnetic addressing of individual SMMs and the development of molecule-based devices for magnetic information storage

Storage of charge carriers on emitter molecules in organic light-emitting diodes

Science.gov (United States)

Weichsel, Caroline; Burtone, Lorenzo; Reineke, Sebastian; Hintschich, Susanne I.; Gather, Malte C.; Leo, Karl; Lüssem, Björn

2012-08-01

Organic light-emitting diodes (OLEDs) using the red phosphorescent emitter iridium(III)bis(2-methyldibenzo[f,h]quinoxaline) (acetylacetonate) [Ir(MDQ)2(acac)] are studied by time-resolved electroluminescence measurements. A transient overshoot after voltage turn-off is found, which is attributed to electron accumulation on Ir(MDQ)2(acac) molecules. The mechanism is verified via impedance spectroscopy and by application of positive and negative off-voltages. We calculate the density of accumulated electrons and find that it scales linearly with the doping concentration of the emitter. Using thin quenching layers, we locate the position of the emission zone during normal OLED operation and after voltage turn-off. In addition, the transient overshoot is also observed in three-color white-emitting OLEDs. By time- and spectrally resolved measurements using a streak camera, we directly attribute the overshoot to electron accumulation on Ir(MDQ)2(acac). We propose that similar processes are present in many state-of-the-art OLEDs and believe that the quantification of charge carrier storage will help to improve the efficiency of OLEDs.

Synthesis of molecules of biological interest labelled with high specific activity tritium

International Nuclear Information System (INIS)

Petillot, Yves

1975-01-01

Labelled molecules are artificial organic compounds possessing one or several radioactive or steady isotopic atoms. Using tritium to label molecules presents several benefits: a raw material easy to obtain with a high purity and at reasonable cost; synthesised labelled molecules displaying high specific activities very interesting in molecular biology; high resolution of radiographies; relatively simple and quick introduction of tritium atoms in complex molecules. Thus, this report for graduation in organic chemistry addresses the synthesis and study of new labelled molecules which belong to families of organic compounds which have fundamental activities in biology: uridine 3 H-5,6 and thymidine 3 H-methyl which are nucleotides which intervene under the form of phosphates in the synthesis of nucleic acids, oestradiol 3 H-2,4,6,7 which is a powerful estrogenic hormone which naturally secreted by the ovary; and noradrenaline 3 H-1,1' and dopamine 3 H-1,2 which are usually secreted by adrenal medulla and have multiple actions on the nervous system

Fluorescent molecule incorporated metal-organic framework for fluoride sensing in aqueous solution

Energy Technology Data Exchange (ETDEWEB)

Zhao, Xudong, E-mail: zhaoxd_tykj@163.com; Wang, Yuanyang; Hao, Xiuli; Liu, Wen, E-mail: 13700509372@163.com

2017-04-30

Highlights: • Fluorescein sodium was successfully encapsulated in UiO-66 via in-situ synthesis. • FS@UiO-66 is one of the few Zr-MOF-based probes for fluoride so far. • FS@UiO-66 is a highly effective, fast-response and naked-eye sensor for fluoride. - Abstract: In this work, the fluorescent molecule (fluorescein sodium, FS) was successfully incorporated in the zirconium-based MOF (UiO-66) via in-situ synthesis method, which can be confirmed by FTIR spectra and fluorescence microscopic images. Based on this in-situ synthesis strategy, FS molecule can be immobilized tightly in the framework. Furthermore, the resulting FS@UiO-66 demonstrates to be a highly selective, real-time and naked-eye chemical sensor for fluoride in aqueous solution, which is mainly due to the release of FS molecule from FS@UiO-66 into the aqueous solution. Meanwhile, to the best of our knowledge, such Zr-MOF-based fluoride sensor is very rare so far. These results provide a promising approach to rationally design novel MOF-based fluorescent sensor for the target molecules.

Prototype Stilbene Neutron Collar

Energy Technology Data Exchange (ETDEWEB)

Prasad, M. K. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Shumaker, D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Snyderman, N. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Verbeke, J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Wong, J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2016-10-26

A neutron collar using stilbene organic scintillator cells for fast neutron counting is described for the assay of fresh low enriched uranium (LEU) fuel assemblies. The prototype stilbene collar has a form factor similar to standard He-3 based collars and uses an AmLi interrogation neutron source. This report describes the simulation of list mode neutron correlation data on various fuel assemblies including some with neutron absorbers (burnable Gd poisons). Calibration curves (doubles vs ²³⁵U linear mass density) are presented for both thermal and fast (with Cd lining) modes of operation. It is shown that the stilbene collar meets or exceeds the current capabilities of He-3 based neutron collars. A self-consistent assay methodology, uniquely suited to the stilbene collar, using triples is described which complements traditional assay based on doubles calibration curves.

Selected ion flow tube studies of S2+ reactions with a series of organic molecules

Science.gov (United States)

Decker, Brian K.; Adams, Nigel G.

1997-11-01

A selected ion flow tube (SIFT) has been used to study the reactions of S2+ with a series of organic molecules (as well as H2, CO, NH3, NO and NO2). These include the hydrocarbons, C2H4, C2H6, CH2CCH2, CH3CHCH2 and C3H8; alcohols and thiols, CH3OH, C2H5OH, CH3SH and C2H5SH; ethers (CH3)2O and (C2H5)2O; aldehydes and ketones, CH3CHO, C2H5CHO and (CH3)2CO; and carboxylic acids and esters, HCO2H, HCO2CH3, HCO2C2H5, CH3CO2H, CH3CO2CH3, CH3CO2C2H5, C2H5CO2H, C2H5CO2CH3 and C2H5CO2C2H5. The rate coefficients are generally close to the collisional values, with exceptions among the reactions involving the smaller molecules. Most prevalent are abstraction reactions leading to formation of the thiosulfeno radical, HS2, or its protonated form; three-body associations; and channels leading to formation of the acetyl and propionyl cations, CH3CO+ and C2H5CO+, respectively. Only in reactions involving the alkenes is cleavage of the S---S bond of S2+ observed. The isomeric molecules in the data set generally react very differently, as would be expected from reactivity controlled by the position and complexity of the functional groups. The data are discussed in terms of reaction mechanisms, thermodynamics, and implications for interstellar chemistry.

Regulated necrosis-related molecule mRNA expression in humans and mice and in murine acute tissue injury and systemic autoimmunity leading to progressive organ damage, and progressive fibrosis.

Science.gov (United States)

Honarpisheh, Mohsen; Desai, Jyaysi; Marschner, Julian A; Weidenbusch, Marc; Lech, Maciej; Vielhauer, Volker; Anders, Hans-Joachim; Mulay, Shrikant R

2016-12-01

The species-specific, as well as organ-specific expression of regulated necrosis (RN)-related molecules, is not known. We determined the expression levels of tumour necrosis factor receptor-1 (TNFR1), receptor activated protein kinase (RIPK)1, RIPK3, mixed lineage kinase domain-like (MLKL), CASP8, Fas-associated protein with death domain (FADD), cellular inhibitor of apoptosis protein (CIAP)1, CIAP2, glutathione peroxidase-4 (GPX4), cyclophilin D (CYPD), CASP1, NLRP3 and poly(ADP-ribose) polymerase-1 (PARP1) in human and mouse solid organs. We observed significant differences in expression of these molecules between human and mice. In addition, we characterized their expression profiles in acute as well as persistent tissue injury and chronic tissue remodelling using acute and chronic kidney injury models. We observed that the degree and pattern of induction of RN-related molecules were highly dependent on the trigger and disease pathogenesis. Furthermore, we studied their expression patterns in mice with lupus-like systemic autoimmunity, which revealed that the expression of MLKL, GPX4 and PARP1 significantly increased in the spleen along disease progression and CASP1, RIPK1, RIPK3 and CYPD were higher at the earlier stages but were significantly decreased in the later stages. In contrast, in the kidney, the expression of genes involved in pyroptosis, e.g. NLRP3 and CASP1 were significantly increased and TNFR1, RIPK1, RIPK3, CIAP1/2 and GPX4 were significantly decreased along the progression of lupus nephritis (LN). Thus, the organ- and species-specific expression of RN-related molecules should be considered during designing experiments, interpreting the results as well as extrapolating the conclusions from one species or organ to another species or organ respectively. © 2016 The Author(s).

Towards an Operational Framework for Architectural Prototyping

DEFF Research Database (Denmark)

Christensen, Henrik Bærbak

2005-01-01

We use a case study in architectural prototyping as input for presenting a first, tentative, framework describing key concepts and their relationships in architectural prototyping processes.......We use a case study in architectural prototyping as input for presenting a first, tentative, framework describing key concepts and their relationships in architectural prototyping processes....

Evaluation of a prototype infrasound system

International Nuclear Information System (INIS)

Whitaker, R.; Sandoval, T.; Breding, D.; Kromer, D.

1997-01-01

Under Department of Energy sponsorship, Sandia National Laboratories and Los Alamos National Laboratory cooperated to develop a prototype infrasonic array, with associated documentation, that could be used as part of the International Monitoring System. The United States Government or foreign countries could procure commercially available systems based on this prototype to fulfill their Comprehensive Test Ban Treaty (CTBT) obligations. The prototype is a four-element array in a triangular layout as recommended in CD/NTB/WP.224 with an element at each corner and one in the center. The prototype test configuration utilize an array spacing of 1 km. The prototype infrasound system has the following objectives: (1) Provide a prototype that reliably acquires and transmits near real-time infrasonic data to facilitate the rapid location and identification of atmospheric events. (2) Provide documentation that could be used by the United States and foreign countries to procure infrasound systems commercially to fulfill their CTBT responsibilities. Infrasonic monitoring is an effective, low cost technology for detecting atmospheric explosions. The low frequency components of explosion signals propagate to long ranges (few thousand kilometers) where they can be detected with an array of sensors. Los Alamos National Laboratory's expertise in infrasound systems and phenomenology when combined with Sandia's expertise in providing verification quality system for treaty monitoring make an excellent team to provide the prototype infrasound sensor system. By September 1997, the prototype infrasound system will have been procured, integrated, evaluated and documented. Final documentation will include a system requirements document, an evaluation report and a hardware design document. The hardware design document will describe the various hardware components used in the infrasound prototype and their interrelationships

On the stability of molecules and microorganisms in interstellar and planetary environments

NARCIS (Netherlands)

Peeters, Alexander Philip Ari

2007-01-01

Many organic molecules have been detected in interstellar environments and even more are found in the solar system, for example in comets and meteorites. Some of these molecules are also found in living organisms on Earth, suggesting that there might be a connection between star dust and the origin

EUSO-TA prototype telescope

Energy Technology Data Exchange (ETDEWEB)

Bisconti, Francesca, E-mail: francesca.bisconti@kit.edu

2016-07-11

EUSO-TA is one of the prototypes developed for the JEM-EUSO project, a space-based large field-of-view telescope to observe the fluorescence light emitted by cosmic ray air showers in the atmosphere. EUSO-TA is a ground-based prototype located at the Telescope Array (TA) site in Utah, USA, where an Electron Light Source and a Central Laser Facility are installed. The purpose of the EUSO-TA project is to calibrate the prototype with the TA fluorescence detector in presence of well-known light sources and cosmic ray air showers. In 2015, the detector started the first measurements and tests using the mentioned light sources have been performed successfully. A first cosmic ray candidate has been observed, as well as stars of different magnitude and color index. Since Silicon Photo-Multipliers (SiPMs) are very promising for fluorescence telescopes of next generation, they are under consideration for the realization of a new prototype of EUSO Photo Detector Module (PDM). The response of this sensor type is under investigation through simulations and laboratory experimentation.

EUSO-TA prototype telescope

Science.gov (United States)

Bisconti, Francesca; JEM-EUSO Collaboration

2016-07-01

EUSO-TA is one of the prototypes developed for the JEM-EUSO project, a space-based large field-of-view telescope to observe the fluorescence light emitted by cosmic ray air showers in the atmosphere. EUSO-TA is a ground-based prototype located at the Telescope Array (TA) site in Utah, USA, where an Electron Light Source and a Central Laser Facility are installed. The purpose of the EUSO-TA project is to calibrate the prototype with the TA fluorescence detector in presence of well-known light sources and cosmic ray air showers. In 2015, the detector started the first measurements and tests using the mentioned light sources have been performed successfully. A first cosmic ray candidate has been observed, as well as stars of different magnitude and color index. Since Silicon Photo-Multipliers (SiPMs) are very promising for fluorescence telescopes of next generation, they are under consideration for the realization of a new prototype of EUSO Photo Detector Module (PDM). The response of this sensor type is under investigation through simulations and laboratory experimentation.

Rapid Prototyping of Formally Modelled Distributed Systems

OpenAIRE

Buchs, Didier; Buffo, Mathieu; Titsworth, Frances M.

1999-01-01

This paper presents various kinds of prototypes, used in the prototyping of formally modelled distributed systems. It presents the notions of prototyping techniques and prototype evolution, and shows how to relate them to the software life-cycle. It is illustrated through the use of the formal modelling language for distributed systems CO-OPN/2.

Comparison of light out-coupling enhancements in single-layer blue-phosphorescent organic light emitting diodes using small-molecule or polymer hosts

International Nuclear Information System (INIS)

Chang, Yung-Ting; Liu, Shun-Wei; Yuan, Chih-Hsien; Lee, Chih-Chien; Ho, Yu-Hsuan; Wei, Pei-Kuen; Chen, Kuan-Yu; Lee, Yi-Ting; Wu, Min-Fei; Chen, Chin-Ti; Wu, Chih-I

2013-01-01

Single-layer blue phosphorescence organic light emitting diodes (OLEDs) with either small-molecule or polymer hosts are fabricated using solution process and the performances of devices with different hosts are investigated. The small-molecule device exhibits luminous efficiency of 14.7 cd/A and maximum power efficiency of 8.39 lm/W, which is the highest among blue phosphorescence OLEDs with single-layer solution process and small molecular hosts. Using the same solution process for all devices, comparison of light out-coupling enhancement, with brightness enhancement film (BEF), between small-molecule and polymer based OLEDs is realized. Due to different dipole orientation and anisotropic refractive index, polymer-based OLEDs would trap less light than small molecule-based OLEDs internally, about 37% better based simulation results. In spite of better electrical and spectroscopic characteristics, including ambipolar characteristics, higher carrier mobility, higher photoluminescence quantum yield, and larger triplet state energy, the overall light out-coupling efficiency of small molecule-based devices is worse than that of polymer-based devices without BEF. However, with BEF for light out-coupling enhancement, the improved ratio in luminous flux and luminous efficiency for small molecule based device is 1.64 and 1.57, respectively, which are significantly better than those of PVK (poly-9-vinylcarbazole) devices. In addition to the theoretical optical simulation, the experimental data also confirm the origins of differential light-outcoupling enhancement. The maximum luminous efficiency and power efficiency are enhanced from 14.7 cd/A and 8.39 lm/W to 23 cd/A and 13.2 lm/W, respectively, with laminated BEF, which are both the highest so far for single-layer solution-process blue phosphorescence OLEDs with small molecule hosts

Comparison of light out-coupling enhancements in single-layer blue-phosphorescent organic light emitting diodes using small-molecule or polymer hosts

Energy Technology Data Exchange (ETDEWEB)

Chang, Yung-Ting [Institute of Chemistry, Academia Sinica, Taipei, Taiwan 11529, Taiwan (China); Department of Electrical Engineering, Graduate Institute of Photonics and Optoelectronics, National Taiwan University, Taipei, Taiwan 10617, Taiwan (China); Liu, Shun-Wei [Department of Electronic Engineering, Mingchi University of Technology, New Taipei, Taiwan 24301, Taiwan (China); Yuan, Chih-Hsien; Lee, Chih-Chien [Department of Electronic Engineering, National Taiwan University of Science and Technology, Taipei, Taiwan 10607, Taiwan (China); Ho, Yu-Hsuan; Wei, Pei-Kuen [Research Center for Applied Science Academia Sinica, Taipei, Taiwan 11527, Taiwan (China); Chen, Kuan-Yu [Chilin Technology Co., LTD, Tainan City, Taiwan 71758, Taiwan (China); Lee, Yi-Ting; Wu, Min-Fei; Chen, Chin-Ti, E-mail: cchen@chem.sinica.edu.tw, E-mail: chihiwu@cc.ee.ntu.edu.tw [Institute of Chemistry, Academia Sinica, Taipei, Taiwan 11529, Taiwan (China); Wu, Chih-I, E-mail: cchen@chem.sinica.edu.tw, E-mail: chihiwu@cc.ee.ntu.edu.tw [Department of Electrical Engineering, Graduate Institute of Photonics and Optoelectronics, National Taiwan University, Taipei, Taiwan 10617, Taiwan (China)

2013-11-07

Single-layer blue phosphorescence organic light emitting diodes (OLEDs) with either small-molecule or polymer hosts are fabricated using solution process and the performances of devices with different hosts are investigated. The small-molecule device exhibits luminous efficiency of 14.7 cd/A and maximum power efficiency of 8.39 lm/W, which is the highest among blue phosphorescence OLEDs with single-layer solution process and small molecular hosts. Using the same solution process for all devices, comparison of light out-coupling enhancement, with brightness enhancement film (BEF), between small-molecule and polymer based OLEDs is realized. Due to different dipole orientation and anisotropic refractive index, polymer-based OLEDs would trap less light than small molecule-based OLEDs internally, about 37% better based simulation results. In spite of better electrical and spectroscopic characteristics, including ambipolar characteristics, higher carrier mobility, higher photoluminescence quantum yield, and larger triplet state energy, the overall light out-coupling efficiency of small molecule-based devices is worse than that of polymer-based devices without BEF. However, with BEF for light out-coupling enhancement, the improved ratio in luminous flux and luminous efficiency for small molecule based device is 1.64 and 1.57, respectively, which are significantly better than those of PVK (poly-9-vinylcarbazole) devices. In addition to the theoretical optical simulation, the experimental data also confirm the origins of differential light-outcoupling enhancement. The maximum luminous efficiency and power efficiency are enhanced from 14.7 cd/A and 8.39 lm/W to 23 cd/A and 13.2 lm/W, respectively, with laminated BEF, which are both the highest so far for single-layer solution-process blue phosphorescence OLEDs with small molecule hosts.

Architectural Prototyping in Industrial Practice

DEFF Research Database (Denmark)

Christensen, Henrik Bærbak; Hansen, Klaus Marius

2008-01-01

Architectural prototyping is the process of using executable code to investigate stakeholders’ software architecture concerns with respect to a system under development. Previous work has established this as a useful and cost-effective way of exploration and learning of the design space of a system......, in addressing issues regarding quality attributes, in addressing architectural risks, and in addressing the problem of knowledge transfer and conformance. Little work has been reported so far on the actual industrial use of architectural prototyping. In this paper, we report from an ethnographical study...... and focus group involving architects from four companies in which we have focused on architectural prototypes. Our findings conclude that architectural prototypes play an important role in resolving problems experimentally, but less so in exploring alternative solutions. Furthermore, architectural...

Small Molecules Derived from Thieno[3,4-c]pyrrole-4,6-dione (TPD) and Their Use in Solution Processed Organic Solar Cells.

Science.gov (United States)

Garcias-Morales, Cesar; Romero-Borja, Daniel; Maldonado, José-Luis; Roa, Arián E; Rodríguez, Mario; García-Merinos, J Pablo; Ariza-Castolo, Armando

2017-09-30

In this work, microwave synthesis, chemical, optical and electrochemical characterization of three small organic molecules, TPA-TPD , TPA-PT-TPD and TPA-TT-TPD with donor-acceptor structure and their use in organic photovoltaic cells are reported. For the synthesis, 5-(2-ethylhexyl)-4 H -thieno[3,4- c ]pyrrole-4,6(5 H )-dione was used as electron withdrawing fragment while the triphenylamine was used as electron donating fragment. Molecular electronic geometry and electronic distribution density were established by density functional theory (DFT) calculations and confirmed by optical and chemical characterization. These molecules were employed as electron-donors in the active layer for manufacturing bulk heterojunction organic solar cells, where [6,6]-phenyl C71 butyric acid methyl ester (PC71BM) was used as electron-acceptor. As cathode, Field's metal (FM), an eutectic alloy (Bi/In/Sn: 32.5%, 51%, and 16.5%, respectively) with a melting point above 62 °C, was easily deposited by drop casting under vacuum-free process and at air atmosphere. Prepared devices based on TPA-TPD :PC71BM (1:4 w / w ratio) presented a large V OC = 0.97 V, with J SC = 7.9 mA/cm², a FF = 0.34, then, a power conversion efficiency (PCE) of 2.6%.

PEAR: Prototyping Expressive Animated Robots - A framework for social robot prototyping

OpenAIRE

Balit , Etienne; Vaufreydaz , Dominique; Reignier , Patrick

2018-01-01

International audience; Social robots are transitioning from lab experiments to commercial products, creating new needs for proto-typing and design tools. In this paper, we present a framework to facilitate the prototyping of expressive animated robots. For this, we start by reviewing the design of existing social robots in order to define a set of basic components of social robots. We then show how to extend an existing 3D animation software to enable the animation of these components. By co...

Graphical prediction of quantum interference-induced transmission nodes in functionalized organic molecules

DEFF Research Database (Denmark)

Markussen, Troels; Stadler, Robert; Thygesen, Kristian Sommer

2011-01-01

Quantum interference (QI) in molecular transport junctions can lead to dramatic reductions of the electron transmission at certain energies. In a recent work [Markussen et al., Nano Lett., 2010, 10, 4260] we showed how the presence of such transmission nodes near the Fermi energy can be predicted...... solely from the structure of a conjugated molecule when the energies of the atomic pz orbitals do not vary too much. Here we relax the assumption of equal on-site energies and generalize the graphical scheme to molecules containing different atomic species. We use this diagrammatic scheme together......, the transmission functions of functionalized aromatic molecules generally display a rather complex nodal structure due to the interplay between molecular topology and the energy of the side group orbital....

Production of carbon-14 and preparation of some key precursors for labeling organic molecules

International Nuclear Information System (INIS)

Moriya, T.; Motoishi, S.

1992-01-01

Production of carbon-14 on 50 GBq scale has been performed by neutron irradiation of aluminium nitride target in the JMTR. This nuclide is separated in carbon dioxide form by combustion of the irradiated target at 1100degC with oxygen. The [ 14 C] carbon dioxide liberated thus is trapped in caustic solution and finally recovered as [ 14 C] barium carbonate. Some precursors useful for incorporating carbon-14 into a given organic molecule have been prepared. Precursors such as [1- 14 C] sodium acetate, [ 14 C] methanol and [ 14 C] potassium cyanide are prepared by rather conventional methods involving carbonation of methyl magnesium iodine, reduction of carbon dioxide with lithium aluminium hydride and reduction of carbonate with metallic potassium in the presence of ammonium salt, respectively. A catalytic polymerization of acetylene is used to prepare benzene. (author)

Dust and molecules in extra-galactic planetary nebulae

Science.gov (United States)

Garcia-Hernandez, Domingo Aníbal

2015-08-01

Extra-galactic planetary nebulae (PNe) permit the study of dust and molecules in metallicity environments other than the Galaxy. Their known distances lower the number of free parameters in the observations vs. models comparison, providing strong constraints on the gas-phase and solid-state astrochemistry models. Observations of PNe in the Galaxy and other Local Group galaxies such as the Magellanic Clouds (MC) provide evidence that metallicity affects the production of dust as well as the formation of complex organic molecules and inorganic solid-state compounds in their circumstellar envelopes. In particular, the lower metallicity MC environments seem to be less favorable to dust production and the frequency of carbonaceous dust features and complex fullerene molecules is generally higher with decreasing metallicity. Here, I present an observational review of the dust and molecular content in extra-galactic PNe as compared to their higher metallicity Galactic counterparts. A special attention is given to the level of dust processing and the formation of complex organic molecules (e.g., polycyclic aromatic hydrocarbons, fullerenes, and graphene precursors) depending on metallicity.

Charge trapping at organic/self-assembly molecule interfaces studied by electrical switching behaviour in a crosspoint structure

International Nuclear Information System (INIS)

Li Yun; Pan Lijia; Pu Lin; Shi Yi; Liu Chuan; Tsukagoshi, Kazuhito

2012-01-01

Charge trapping at organic/self-assembly molecule (SAM) interfaces is studied by the electrical switching behaviour in a crosspoint structure, where interfacial charge trapping tunes the potential barrier of the SAM layer. The sample with rubrene exhibits the write-once read-many-times memory effect, which is due to the interfacial charges trapped at deep states. On the other hand, the sample with 2-amino-4,5-dicyanoimidazole presents recyclable conduction transition, which results from the trapped charges distributed at shallow states. Moreover, the percentage of the charges trapped at shallow states can be estimated from electrical transition levels. (paper)

Charge trapping at organic/self-assembly molecule interfaces studied by electrical switching behaviour in a crosspoint structure

Science.gov (United States)

Li, Yun; Liu, Chuan; Pan, Lijia; Pu, Lin; Tsukagoshi, Kazuhito; Shi, Yi

2012-01-01

Charge trapping at organic/self-assembly molecule (SAM) interfaces is studied by the electrical switching behaviour in a crosspoint structure, where interfacial charge trapping tunes the potential barrier of the SAM layer. The sample with rubrene exhibits the write-once read-many-times memory effect, which is due to the interfacial charges trapped at deep states. On the other hand, the sample with 2-amino-4,5-dicyanoimidazole presents recyclable conduction transition, which results from the trapped charges distributed at shallow states. Moreover, the percentage of the charges trapped at shallow states can be estimated from electrical transition levels.

The Scintillator Tile Hadronic Calorimeter Prototype

International Nuclear Information System (INIS)

Rusinov, V.

2006-01-01

A high granularity scintillator hadronic calorimeter prototype is described. The calorimeter is based on a novel photodetector - Silicon Photo-Multiplier (SiPM). The main parameters of SiPM are discussed as well as readout cell construction and optimization. The experience with a small prototype production and testing is described. A new 8 k channel prototype is being manufactured now

Small-Molecule Organic Photovoltaic Modules Fabricated via Halogen-Free Solvent System with Roll-to-Roll Compatible Scalable Printing Method.

Science.gov (United States)

Heo, Youn-Jung; Jung, Yen-Sook; Hwang, Kyeongil; Kim, Jueng-Eun; Yeo, Jun-Seok; Lee, Sehyun; Jeon, Ye-Jin; Lee, Donmin; Kim, Dong-Yu

2017-11-15

For the first time, the photovoltaic modules composed of small molecule were successfully fabricated by using roll-to-roll compatible printing techniques. In this study, blend films of small molecules, BTR and PC 71 BM were slot-die coated using a halogen-free solvent system. As a result, high efficiencies of 7.46% and 6.56% were achieved from time-consuming solvent vapor annealing (SVA) treatment and roll-to-roll compatible solvent additive approaches, respectively. After successful verification of our roll-to-roll compatible method on small-area devices, we further fabricated large-area photovoltaic modules with a total active area of 10 cm 2 , achieving a power conversion efficiency (PCE) of 4.83%. This demonstration of large-area photovoltaic modules through roll-to-roll compatible printing methods, even based on a halogen-free solvent, suggests the great potential for the industrial-scale production of organic solar cells (OSCs).

The tritium labelling of organic molecules by heterogeneous catalytic exchange; El marcado de moleculas organicas con tritio por intercambio catalitico heterogeneo

Energy Technology Data Exchange (ETDEWEB)

Angoso Marina, M; Kaiser Ruiz del Olmo, F.

1977-07-01

The influence of the temperature at 65 degree centigree and 120 degree centigree on the labelling of three organic molecules with tritium was studied. The compounds were: benzoic acid, de phenyl glyoxal and 2,3-tetramethylene-4-pantothenyl-7-oxo diacetin.The method employed was the heterogeneous catalytic exchange between tritiated water and the organic compound. The purification was made by thin-layer chromatography and the concentration, purity and specific activity of the products were determined by counting and ultraviolet techniques. The thermal stability and the radiolytic effects on labelled benzoic acid were also considered. (Author) 9 refs.

Inhibition of adipocyte differentiation by resistin-like molecule alpha. Biochemical characterization of its oligomeric nature

DEFF Research Database (Denmark)

Blagoev, Blagoy; Kratchmarova, Irina; Nielsen, Mogens M

2002-01-01

A novel family of cysteine-rich secreted proteins with unique tissue distribution has recently been identified. One of the members, resistin (for "resistance to insulin"), also called FIZZ3, was identified in a screen for molecules that are down-regulated in mature adipocytes upon administration...... of thiazolidinediones. The prototypical member of this family was originally identified from bronchoalveolar lavage fluid of inflamed lungs and designated FIZZ1 ("found in inflammatory zone"). This molecule was also found to be highly expressed in adipose tissue and was named resistin-like molecule alpha (RELMalpha...... as well as by mass spectrometry. In addition, RELMalpha is able to form heterooligomers with resistin but not RELMbeta. Since RELMalpha is expressed by adipose tissue and it is a secreted factor, our findings suggest that RELMalpha may be involved in the control of the adipogenesis as well...

A single-neuron tracing study of arkypallidal and prototypic neurons in healthy rats.

Science.gov (United States)

Fujiyama, Fumino; Nakano, Takashi; Matsuda, Wakoto; Furuta, Takahiro; Udagawa, Jun; Kaneko, Takeshi

2016-12-01

The external globus pallidus (GP) is known as a relay nucleus of the indirect pathway of the basal ganglia. Recent studies in dopamine-depleted and healthy rats indicate that the GP comprises two main types of pallidofugal neurons: the so-called "prototypic" and "arkypallidal" neurons. However, the reconstruction of complete arkypallidal neurons in healthy rats has not been reported. Here we visualized the entire axonal arborization of four single arkypallidal neurons and six single prototypic neurons in rat brain using labeling with a viral vector expressing membrane-targeted green fluorescent protein and examined the distribution of axon boutons in the target nuclei. Results revealed that not only the arkypallidal neurons but nearly all of the prototypic neurons projected to the striatum with numerous axon varicosities. Thus, the striatum is a major target nucleus for pallidal neurons. Arkypallidal and prototypic GP neurons located in the calbindin-positive and calbindin-negative regions mainly projected to the corresponding positive and negative regions in the striatum. Because the GP and striatum calbindin staining patterns reflect the topographic organization of the striatopallidal projection, the striatal neurons in the sensorimotor and associative regions constitute the reciprocal connection with the GP neurons in the corresponding regions.

Virtual Video Prototyping for Healthcare Systems

DEFF Research Database (Denmark)

Bardram, Jakob Eyvind; Bossen, Claus; Lykke-Olesen, Andreas

2002-01-01

Virtual studio technology enables the mixing of physical and digital 3D objects and thus expands the way of representing design ideas in terms of virtual video prototypes, which offers new possibilities for designers by combining elements of prototypes, mock-ups, scenarios, and conventional video....... In this article we report our initial experience in the domain of pervasive healthcare with producing virtual video prototypes and using them in a design workshop. Our experience has been predominantly favourable. The production of a virtual video prototype forces the designers to decide very concrete design...... issues, since one cannot avoid paying attention to the physical, real-world constraints and to details in the usage-interaction between users and technology. From the users' perspective, during our evaluation of the virtual video prototype, we experienced how it enabled users to relate...

An immersion calorimetric study of the interactions between some organic molecules and functionalized carbon nanotube surfaces

International Nuclear Information System (INIS)

Castillejos-López, E.; Bachiller-Baeza, B.; Guerrero-Ruiz, A.; Rodriguez-Ramos, I.

2013-01-01

Highlights: ► The interaction of organic chemicals with the surface of modified CNTs was studied. ► Specific π–π interactions between graphitic CNTs and toluene have been considered. ► Confinement effects in CNTs increase the adsorption strength of aromatic compounds. ► Methanol molecules form H-bonds with the oxygen functional groups on CNT surfaces. - Abstract: The interaction of organic chemicals with the surface of carbon nanotubes has been studied by immersion calorimetry revealing significant differences in the properties when these materials are modified thermally or chemically. Therefore, multiwall carbon nanotubes have been synthesized using a chemical vapour deposition procedure and subsequently aliquots were treated with HNO 3 at reflux, maintaining the reaction during different times, in order to incorporate oxygen surface groups, or were treated at 2873 K under inert atmosphere. The aim of this thermal treatment is to eliminate structural defects of the carbon nanostructures and to graphitize the amorphous carbon phases. These features were confirmed by high-resolution transmission electron microscopy. The immersion in organic compounds, including toluene, methanol and methylcyclohexane, of all these carbon nanotubes samples reveals that the surface properties are remarkably modified. Thus, the formation of different types of interaction, depending on the surface, gives place to changes in the immersion enthalpies

Ion-molecule reactions: their role in radiation chemistry

International Nuclear Information System (INIS)

Lias, S.G.; Ausloos, P.

1975-01-01

A comprehensive review of ion--molecule reactions is presented, including information from mass spectrometric, organic chemistry, and NMR studies, from theoretical calculations, and from gas and liquid phase radiation chemistry. Special emphasis is placed on interpreting the role of ion--molecule reactions in systems under high energy irradiation. The discussion is presented under the following chapter headings: ion--molecule reactions and their role in radiation chemistry; unimolecular processes: the nature and structure of ionic intermediates in radiolysis; ion lifetimes and the fate of unreactive ions; kinetics and mechanisms of ion--molecule reactions; proton transfer reactions; negative atom and two-atom transfer reactions; condensation reactions; and, association or clustering reactions

New models for intermolecular repulsion and their application to Van Der Waals complexes and crystals of organic molecules

International Nuclear Information System (INIS)

Tsui, H.H.Y.

2001-01-01

Model intermolecular potentials are required for simulations of molecules in the gas, liquid, or solid phase. The widely used isotropic atom-atom model potentials are empirically fitted and based on the assumptions of transferability, combining rules and that atoms in molecules are spherical. This thesis develops a non-empirical method of modelling repulsion by applying the overlap model, which we show as a general non-empirical method of deriving repulsion potentials for a specific molecule. In this thesis, the repulsion parameters for an exponential atom-atom model potential are obtained from the ab initio charge density of a small organic molecule by making the assumption that the repulsion is proportional to the overlap of a pair of molecules. The proportionality constant is fixed by a limited number of intermolecular perturbation theory (IMPT) calculations. To complete the model potential, the electrostatic interaction is represented by a distributed multipole analysis, and the Slater-Kirkwood formula is used for the dispersion. These non-empirical potentials can reproduce experimental crystal structure when applied to crystal structure prediction of an oxyboryl derivative. A detailed study on further improving the overlap model was carried out for phenol-water, by including other minor intermolecular contributions of charge-transfer and penetration. High quality ab initio calculations on the complex were performed for use in comparison. To compare with experimental data, diffusion Monte Carlo simulations were performed with the potential, so that the effects of anharmonic zero-point motion on structure and energy of the system are included. When the system is too large for an IMPT calculation, the proportionality constant can be determined empirically by fitting the cell volume as shown in our study of crystal structures of chlorothalonil. This is used with an anisotropic repulsion model that has been derived for Cl and N atoms in chlorothalonil. This model

Prompt and Precise Prototyping

Science.gov (United States)

2003-01-01

For Sanders Design International, Inc., of Wilton, New Hampshire, every passing second between the concept and realization of a product is essential to succeed in the rapid prototyping industry where amongst heavy competition, faster time-to-market means more business. To separate itself from its rivals, Sanders Design aligned with NASA's Marshall Space Flight Center to develop what it considers to be the most accurate rapid prototyping machine for fabrication of extremely precise tooling prototypes. The company's Rapid ToolMaker System has revolutionized production of high quality, small-to-medium sized prototype patterns and tooling molds with an exactness that surpasses that of computer numerically-controlled (CNC) machining devices. Created with funding and support from Marshall under a Small Business Innovation Research (SBIR) contract, the Rapid ToolMaker is a dual-use technology with applications in both commercial and military aerospace fields. The advanced technology provides cost savings in the design and manufacturing of automotive, electronic, and medical parts, as well as in other areas of consumer interest, such as jewelry and toys. For aerospace applications, the Rapid ToolMaker enables fabrication of high-quality turbine and compressor blades for jet engines on unmanned air vehicles, aircraft, and missiles.

Rapid prototyping: een veelbelovende methode