Institutions
|
About Us
|
Help
|
Gaeilge
0
1000
Home
Browse
Advanced Search
Search History
Marked List
Statistics
A
A
A
Author(s)
Institution
Publication types
Funder
Year
Limited By:
Subject = Molecules;
24 items found
Sort by
Title
Author
Item type
Date
Institution
Peer review status
Language
Order
Ascending
Descending
25
50
100
per page
Bibtex
CSV
EndNote
RefWorks
RIS
XML
Displaying Results 1 - 24 of 24 on page 1 of 1
Marked
Mark
Amino functionalised hybrid ultramicroporous materials that enable single-step ethylene purification from a ternary mixture
(2021)
Zaworotko, Michael J.; Mukherjee, Soumya; Kumar, Naveen; Bezrukov, Andrey A.; Tan, Kui;...
Amino functionalised hybrid ultramicroporous materials that enable single-step ethylene purification from a ternary mixture
(2021)
Zaworotko, Michael J.; Mukherjee, Soumya; Kumar, Naveen; Bezrukov, Andrey A.; Tan, Kui; Pham, Tony; Forrest, Katherine A.; Oyekan, Kolade; Qazvini, Omid T.; Madden, David G.; Space, Brian
Abstract:
The full text of this article will not be available in ULIR until the embargo expires on the 25/01/2022
Pyrazine-linked hybrid ultramicroporous (pore size <7 Å) materials (HUMs) offer benchmark performance for trace carbon capture thanks to strong selectivity for CO2 over small gas molecules, including light hydrocarbons. That the prototypal pyrazine-linked HUMs are amenable to crystal engineering has enabled second generation HUMs to supersede the performance of the parent HUM, SIFSIX-3-Zn, mainly through substitution of the metal and/or the inorganic pillar. Herein, we report that two isostructural aminopyrazine-linked HUMs, MFSIX-17-Ni (17 = aminopyrazine; M = Si, Ti), which we had anticipated would offer even stronger affinity for CO2 than their pyrazine analogs, unexpectedly exhibit reduced CO2 affinity but enhanced C2H2 affinity. MFSIX-17-Ni are consequently the first physisorbents that enable single-step production of polymer grade (>99.95% for SIFSIX-17-Ni...
http://hdl.handle.net/10344/9887
Marked
Mark
Biological activities of lipopolysaccharides are determined by the shape of their lipid a portion
(2018)
Schromm, Andra B.; Brandenburg, Klaus; Loppnow, Harald; Moran, Anthony P.; Koch, Michel...
Biological activities of lipopolysaccharides are determined by the shape of their lipid a portion
(2018)
Schromm, Andra B.; Brandenburg, Klaus; Loppnow, Harald; Moran, Anthony P.; Koch, Michel H. J.; Rietschel, Ernst TH.; Seydel, Ulrich
Abstract:
Lipopolysaccharide (LPS) represents a major virulence factor of Gram-negative bacteria ('endotoxin') that can cause septic shock in mammals including man. The lipid anchor of LPS to the outer membrane, lipid A, has a peculiar chemical structure, harbours the 'endotoxic principle' of LPS and is responsible for the expression of pathophysiological effects. Chemically modified lipid A can be endotoxically inactive, but may express strong antagonistic activity against LPS, a property that can be utilized in antisepsis treatment. We show here that these different biological activities are directly correlated with the molecular shape of lipid A. Only (hexaacyl) lipid A with a conical/concave shape, the cross-section of the hydrophobic region being larger than that of the hydrophilic region, exhibited strong interleukin-6 (IL-6)-inducing capacity. Most strikingly, a correlation between a cylindrical molecular shape of lipid A and antagonistic activity was established: I...
http://hdl.handle.net/10379/9850
Marked
Mark
Extended wavelength anisotropy resolved multidimensional emission spectroscopy (ARMES) measurements: better filters, validation standards, and Rayleigh scatter removal methods
(2018)
Casamayou-Boucau, Yannick; Ryder, Alan G.
Extended wavelength anisotropy resolved multidimensional emission spectroscopy (ARMES) measurements: better filters, validation standards, and Rayleigh scatter removal methods
(2018)
Casamayou-Boucau, Yannick; Ryder, Alan G.
Abstract:
Anisotropy resolved multidimensional emission spectroscopy (ARMES) provides valuable insights into multi-fluorophore proteins (Groza et al 2015 Anal. Chim. Acta 886 133-42). Fluorescence anisotropy adds to the multidimensional fluorescence dataset information about the physical size of the fluorophores and/or the rigidity of the surrounding micro-environment. The first ARMES studies used standard thin film polarizers (TFP) that had negligible transmission between 250 and 290 nm, preventing accurate measurement of intrinsic protein fluorescence from tyrosine and tryptophan. Replacing TFP with pairs of broad band wire grid polarizers enabled standard fluorescence spectrometers to accurately measure anisotropies between 250 and 300 nm, which was validated with solutions of perylene in the UV and Erythrosin B and Phloxine B in the visible. In all cases, anisotropies were accurate to better than +/- 1% when compared to literature measurements made with Glan Thompson or TFP polarizers. Be...
http://hdl.handle.net/10379/14646
Marked
Mark
First principles static and dynamic calculations for the transition metal hydride series MH4L3 (M = Fe, Ru and Os; L = NH3, PH3 and PF3)
(2015)
Sieffert, Nicolas; Kendrick, Thomas; Tiana, Davide; Morrison, Carole A.
First principles static and dynamic calculations for the transition metal hydride series MH4L3 (M = Fe, Ru and Os; L = NH3, PH3 and PF3)
(2015)
Sieffert, Nicolas; Kendrick, Thomas; Tiana, Davide; Morrison, Carole A.
Abstract:
We present a first principles static and dynamical study of the transition metal hydride series MH4L3 (M = Fe, Ru and Os; L = NH3, PH3 and PF3), with a view to arriving at an understanding of how the variation in the electronic properties of the metal sites and ligands can influence the dynamics of the resulting complexes. A broad range of behaviour was observed, encompassing stable classical minima (M = Os, L = NH3 and M = Ru, L = PH3) to stable eta(2)-H-2 non-classical minima (M = Fe, L = PF3 and M = Ru, L = PH3 or PF3), with the other structures exhibiting dynamical behaviour that spontaneously converted between the classical and non-classical states during the molecular dynamics simulations. The importance of a small L-axial-M-L-axial angle in stabilising the non-classical state is highlighted, as is a short eta(2)-H-2 center dot center dot center dot H-cis distance in non-classical complexes that spontaneously convert to the classical form. We also investigated the changes in t...
http://hdl.handle.net/10468/6413
Marked
Mark
Formation and electrical interfacing of nanocrystal-molecule nanostructures
(2011)
Sassiat, Nicolas
Formation and electrical interfacing of nanocrystal-molecule nanostructures
(2011)
Sassiat, Nicolas
Abstract:
The objective of this thesis work is to develop methods for forming and interfacing nanocrystal-molecule nanostructures in order to explore their electrical transport properties in various controlled environments. This work demonstrates the potential of nanocrystal assemblies for laterally contacting molecules for electronic transport measurements. We first propose a phenomenological model based on rate equations for the formation of hybrid nanocrystal-molecule (respectively: 20 nm – 1.2 nm) nanostructures in solution. We then concentrate on nanocrystals (~ 60 nm) assembled between nano-gaps (~ 40 nm) as a contacting strategy for the measurement of electronic transport properties of thiophene-terminated conjugated molecules (1.5 nm long) in a two-terminal configuration, under vacuum conditions. Similar devices were also probed with a three-terminal configuration using thiophene-terminated oxidation-reduction active molecules (1.8 nm long) in liquid medium for the demonstration of th...
http://hdl.handle.net/10468/429
Marked
Mark
Formation mechanism of metal–molecule–metal junctions: molecule-assisted migration on metal defects
(2015)
Thompson, Damien; Liao, Jianhui; Nolan, Michael; Quinn, Aidan J.; Nijhuis, Christian A....
Formation mechanism of metal–molecule–metal junctions: molecule-assisted migration on metal defects
(2015)
Thompson, Damien; Liao, Jianhui; Nolan, Michael; Quinn, Aidan J.; Nijhuis, Christian A.; O'Dwyer, Colm; Nirmalraj, Peter N.; Schönenberger, Christian; Calame, Michel
Abstract:
Activation energies, Ea, measured from molecular exchange experiments are combined with atomic-scale calculations to describe the migration of bare Au atoms and Au–alkanethiolate species on gold nanoparticle surfaces during ligand exchange for the creation of metal–molecule–metal junctions. It is well-known that Au atoms and alkanethiol–Au species can diffuse on gold with sub-1 eV barriers, and surface restructuring is crucial for self-assembled monolayer (SAM) formation for interlinking nanoparticles and in contacting nanoparticles to electrodes. In the present work, computer simulations reveal that naturally occurring ridges and adlayers on Au(111) are etched and resculpted by migration of alkanethiolate–Au species toward high coordination kink sites at surface step edges. The calculated energy barrier, Eb, for diffusion via step edges is 0.4–0.7 eV, close to the experimentally measured Ea of 0.5–0.7 eV. By contrast, putative migration from isolated nine-coordinated terrace sites ...
http://hdl.handle.net/10468/6573
Marked
Mark
High nuclearity carbonyl clusters as near-ir contrast agents for photoacoustic in vivo imaging
(2018)
Lam, Zhiyong; Balasundaram, Ghayathri; Kong, Kien Voon; Chor, Bo Yang; Goh, Douglas; Kh...
High nuclearity carbonyl clusters as near-ir contrast agents for photoacoustic in vivo imaging
(2018)
Lam, Zhiyong; Balasundaram, Ghayathri; Kong, Kien Voon; Chor, Bo Yang; Goh, Douglas; Khezri, Bahareh; Webster, Richard D.; Leong, Weng Kee; Olivo, Malini
Abstract:
High nuclearity carbonyl clusters of ruthenium and osmium are found to exhibit good photoacoustic (PA) activity in the near-IR (NIR) region. Their potential as PA contrast agents for full body imaging has been demonstrated for the first time with mice; intravenous administration of the osmium carbonyl cluster Na-2[Os-10(mu(6)-C)(CO)(24)] afforded up to a four-fold enhancement of the PA signal in various tissues. The cluster exhibits low toxicity, high stability and superior PA stability compared to the clinically approved NIR dye, indocyanine green.
http://hdl.handle.net/10379/12368
Marked
Mark
Impact of fluid shear on particle size distribution of batch crystallization processes in stirred vessels
(2019)
Hogan, Brian
Impact of fluid shear on particle size distribution of batch crystallization processes in stirred vessels
(2019)
Hogan, Brian
Abstract:
Crystallization is a puriification process during which molecules of a crystal compound bond together arranging themselves in a compound specific orderly lattice structure in which foreign molecules known as impurities do not precisely fit the structural pattern of the growing crystal. Thus their inclusion in the crystal lattice while not impos sible is certainly difficult resulting in a largely pure crystal. Crystalization is a key process in the pharmaceutical industry as it is used to produce the active pharmaceutical ingredient (API) that is absor bed in a patient's body to deliver the desired medical effect, thus high product purity is paramount. During crystallization processes undesirable quantities of nanocrystals are commonly generated causing challenges in downstream processing such as clogging of fillters. The lack of complete understanding of the cause of fines prevents the achievement of consistent particle size distributions (PSDs). In pharmaceutical laboratory ex...
http://hdl.handle.net/10344/8165
Marked
Mark
Investigating tryptophan quenching of fluorescein fluorescence under protolytic equilibrium
(2014)
Ryder, Alan G.; Szczupak, Boguslaw; Togashi, Denisio M.; Calvet, Amandine; O'Lough...
Investigating tryptophan quenching of fluorescein fluorescence under protolytic equilibrium
(2014)
Ryder, Alan G.; Szczupak, Boguslaw; Togashi, Denisio M.; Calvet, Amandine; O'Loughlin, Muireann
Abstract:
Fluorescein is one of most used fluorescent labels for characterizing biological systems, such as proteins, and is used in fluorescence microscopy. However, if fluorescein is to be used for quantitative measurements involving proteins then one Must account for the fact that the fluorescence of fluorescein-labeled protein can be affected by the presence of intrinsic amino acids residues, such as tryptophan (Trp). There is a lack of quantitative information to explain in detail the specific processes that are involved, and this makes it difficult to evaluate quantitatively the photophysics of fluorescein-labeled proteins. To address this, we have explored the fluorescence of fluorescein in buffered solutions, in different acidic and basic conditions, and at varied concentrations of tryptophan derivatives, using steady-state absorption and fluorescence spectroscopy, combined with fluorescence lifetime measurements. Stern-Volmer analyses show the presence of static and dynamic quenching...
http://hdl.handle.net/10379/3984
Marked
Mark
Label-free, multiplexed detection of bacterial tmrna using silicon photonic microring resonators
(2018)
Scheler, Ott; Kindt, Jared T.; Qavi, Abraham J.; Kaplinski, Lauris; Glynn, Barry; Barry...
Label-free, multiplexed detection of bacterial tmrna using silicon photonic microring resonators
(2018)
Scheler, Ott; Kindt, Jared T.; Qavi, Abraham J.; Kaplinski, Lauris; Glynn, Barry; Barry, Thomas; Kurg, Ants; Bailey, Ryan C.
http://hdl.handle.net/10379/13817
Marked
Mark
Naturally amplified player for biosensing: tmrna to the rescue
(2018)
Scheler, Ott; Kaplinski, Lauris; Glynn, Barry; Bailey, Ryan C.; Kurg, Ants
Naturally amplified player for biosensing: tmrna to the rescue
(2018)
Scheler, Ott; Kaplinski, Lauris; Glynn, Barry; Bailey, Ryan C.; Kurg, Ants
http://hdl.handle.net/10379/13815
Marked
Mark
Origin of the strong interaction between polar molecules and copper(II) paddle-wheels in metal organic frameworks
(2017)
Ongari, Daniele; Tiana, Davide; Stoneburner, Samuel J.; Gagliardi, Laura; Smit, Berend
Origin of the strong interaction between polar molecules and copper(II) paddle-wheels in metal organic frameworks
(2017)
Ongari, Daniele; Tiana, Davide; Stoneburner, Samuel J.; Gagliardi, Laura; Smit, Berend
Abstract:
The copper paddle-wheel is the building unit of many metal organic frameworks. Because of the ability of the copper cations to attract polar molecules, copper paddle-wheels are promising for carbon dioxide adsorption and separation. They have therefore been studied extensively, both experimentally and computationally. In this work we investigate the copper–CO2 interaction in HKUST-1 and in two different cluster models of HKUST-1: monocopper Cu(formate)2 and dicopper Cu2(formate)4. We show that density functional theory methods severely underestimate the interaction energy between copper paddle-wheels and CO2, even including corrections for the dispersion forces. In contrast, a multireference wave function followed by perturbation theory to second order using the CASPT2 method correctly describes this interaction. The restricted open-shell Møller–Plesset 2 method (ROS-MP2, equivalent to (2,2) CASPT2) was also found to be adequate in describing the system and used to develop a novel f...
http://hdl.handle.net/10468/6429
Marked
Mark
Phase behaviour of self-assembled monolayers controlled by tuning physisorbed and chemisorbed states: A lattice-model view
(2016)
Cheung, David L.
Phase behaviour of self-assembled monolayers controlled by tuning physisorbed and chemisorbed states: A lattice-model view
(2016)
Cheung, David L.
Abstract:
Journal article
The self-assembly of molecules on surfaces into 2D structures is important for the bottom-up fabrication of functional nanomaterials, and the self-assembledstructure depends on the interplay between molecule-molecule interactions and molecule-surface interactions. Halogenated benzene derivatives on platinum have been shown to have two distinct adsorption states: a physisorbed state and a chemisorbed state, and the interplay between the two can be expected to have a profound effect on the self-assembly and phase behaviour of these systems. We developed a lattice model that explicitly includes both adsorption states, with representative interactions parameterised using density functional theory calculations. This model was used in Monte Carlo simulations to investigate pattern formation of hexahalogenated benzene molecules on the platinumsurface. Molecules that prefer the physisorbed state were found to self-assemble with ease, depending on the interactions between...
http://hdl.handle.net/10379/5806
Marked
Mark
Rationalising crystal nucleation of organic molecules in solution using artificial neural networks
(2019)
Hjorth, Timothy; Svärd, Michael; Rasmuson, Åke C.
Rationalising crystal nucleation of organic molecules in solution using artificial neural networks
(2019)
Hjorth, Timothy; Svärd, Michael; Rasmuson, Åke C.
Abstract:
In this study, the method of artificial neural networks (ANNs) is applied to analyse the effect of various solute, solvent, and solution properties on the difficulty of primary nucleation, without bias towards any particular nucleation theory. Sets of ANN models are developed and fitted to data for 36 binary systems of 9 organic solutes in 11 solvents, using Bayesian regularisation without early stopping and 6-fold cross validation. An initial model set with 21 input parameters is developed and analysed. A refined model set with 10 input parameters is then evaluated, with an overall improvement in accuracy. The results indicate partial qualitative consistency between the ANN models and the classical nucleation theory (CNT), with the nucleation difficulty increasing with an increase in mass transport resistance and a reduction in solubility. Notably, some parameters not included in CNT, including solute molecule bond rotational flexibility, the entropy of melting of the solute, and i...
http://hdl.handle.net/10344/7584
Marked
Mark
Resistive-pulse measurements with nanopipettes: detection of vascular endothelial growth factor c (vegf-c) using antibody-decorated nanoparticles
(2018)
Cai, Huijing; Wang, Yixian; Yu, Yun; Mirkin, Michael V.; Bhakta, Snehasis; Bishop, Greg...
Resistive-pulse measurements with nanopipettes: detection of vascular endothelial growth factor c (vegf-c) using antibody-decorated nanoparticles
(2018)
Cai, Huijing; Wang, Yixian; Yu, Yun; Mirkin, Michael V.; Bhakta, Snehasis; Bishop, Gregory W.; Joshi, Amit A.; Rusling, James F.
Abstract:
Quartz nanopipettes have recently been employed for resistive-pulse sensing of Au nanoparticles (AuNP) and nanoparticles with bound antibodies. The analytical signal in such experiments is the change in ionic current caused by the nanoparticle translocation through the pipette orifice. This paper describes resistive-pulse detection of cancer biomarker (Vascular Endothelial Growth Factor-C, VEGF-C) through the use of antibody-modified AuNPs and nanopipettes. The main challenge was to differentiate between AuNPs with attached antibodies for VEGF-C and antigen-conjugated particles. The zeta-potentials of these types of particles are not very different, and, therefore, carefully chosen pipettes with well-characterized geometry were necessary for selective detection of VEGF-C.
http://hdl.handle.net/10379/10646
Marked
Mark
Robust quantum control by a single-shot shaped pulse
(2013)
Daems, D.; Ruschhaupt, Andreas; Sugny, Dominique; Guerin, Stéphane
Robust quantum control by a single-shot shaped pulse
(2013)
Daems, D.; Ruschhaupt, Andreas; Sugny, Dominique; Guerin, Stéphane
Abstract:
Considering the problem of the control of a two-state quantum system by an external field, we establish a general and versatile method allowing the derivation of smooth pulses which feature the properties of high fidelity, robustness, and low area. Such shaped pulses can be interpreted as a single-shot generalization of the composite pulse-sequence technique with a time-dependent phase.
http://hdl.handle.net/10468/4616
Marked
Mark
Self-Assembled Two-Dimensional Supramolecular Networks Characterized by Scanning Tunneling Microscopy and Spectroscopy in Air and under Vacuum
(2018)
Naydenov, Borislav; Torsney, Samuel; Santana Bonilla, Alejandro; El Garah, Mohamed; Cie...
Self-Assembled Two-Dimensional Supramolecular Networks Characterized by Scanning Tunneling Microscopy and Spectroscopy in Air and under Vacuum
(2018)
Naydenov, Borislav; Torsney, Samuel; Santana Bonilla, Alejandro; El Garah, Mohamed; Ciesielski, Artur; Gualandi, Andrea; Mengozzi, Luca; Cozzi, Pier Giorgio; Gutierrez, Rafael; Samori, Paolo; Cuniberti, Gianaurelio; Boland, John J.
Abstract:
We combine ambient (air) and ultrahigh vacuum (UHV) scanning tunneling microscopy (STM) and spectroscopy (STS) investigations together with density functional theory (DFT) calculations to gain a subnanometer insight into the structure and dynamic of two-dimensional (2D) surface-supported molecular networks. The planar tetraferrocene-porphyrin molecules employed in this study undergo spontaneous self-assembly via the formation of hydrogen bonded networks at the gold substrate?solution interface. To mimic liquid phase ambient deposition conditions, film formation was accomplished in UHV by electro-spraying a solution of the molecule in chloroform onto an Au(111) substrate, thereby providing access to the full spectroscopic capabilities of STM that can be hardly attained under ambient conditions. We show that molecular assembly on Au (111) is identical in films prepared under the two different conditions, and in good agreement with the theoretical predictions. However, we observe the c...
http://hdl.handle.net/2262/91468
Marked
Mark
Sodium aspirin salts: crystallization and characterization
(2018)
Búdová, Miroslava; Skořepová, Eliška; Jan, Čejka
Sodium aspirin salts: crystallization and characterization
(2018)
Búdová, Miroslava; Skořepová, Eliška; Jan, Čejka
Abstract:
Acetylsalicylic acid (trade name aspirin) is a well-known drug with antipyretic and analgesic effects. Mixtures that benefit from better solubility of its sodium salt have been sold for almost 90 years. Currently, several drug products are available with sodium aspirin as their active ingredient, but, until now, its crystal structure remained unknown. We have investigated the multicomponent system of sodium acetylsalicylate with the following results: an anhydrate and a dihydrate of a 1:1 salt were identified together with a hemihydrate of a 2:1 salt. Crystal structures of all forms were solved by single-crystal X-ray diffraction. The structural changes upon desolvation were studied by simultaneous thermogravimetric/differential scanning calorimetry supported by X-ray powder diffraction. The crystal structures were compared to those of all up-to-date published crystal structures of aspirin salts. Both of the hydrated sodium salts belong to the same isostructural family, while the an...
http://hdl.handle.net/10468/9677
Marked
Mark
Structural and electrochemical characterization of thermally treated vanadium oxide nanotubes for Li-ion batteries
(2013)
McNulty, David; Buckley, D. Noel; O'Dwyer, Colm
Structural and electrochemical characterization of thermally treated vanadium oxide nanotubes for Li-ion batteries
(2013)
McNulty, David; Buckley, D. Noel; O'Dwyer, Colm
Abstract:
Vanadium oxide nanotubes (VONTs) have been successfully synthesized by hydrothermal treatment of a mixture of vanadium oxide xerogel and nonylamine. Traditionally dodecylamine and hexadecylamine are used as the structure maintaining template. In this study, however, evidence of high quality nanotubes templated with nonylamine is presented. Thermogravimetric analysis was used to determine the temperature at which the amine molecules can be removed from the nanotubes. The removal of amines is desirable as heavy functionalization of VONTs by amine molecules can impede the intercalation of lithium ions. The removal of the amine chains resulted in a change in morphology from pristine nanotubes to polycrystalline vanadium oxide nanorods. High resolution transmission electron microscopy was used to characterize the VONTs before and after annealing to high temperatures. Fourier transform infrared spectroscopy confirmed the removal of the amine template after annealing. Galvanostatic dischar...
http://hdl.handle.net/10468/6130
Marked
Mark
Synthesis of iminosugar derivatives presenting naphthyl and alkyl amine interacting groups and binding to somatostatin receptors
(2015)
Barron, Stephen; Murphy, Paul V.
Synthesis of iminosugar derivatives presenting naphthyl and alkyl amine interacting groups and binding to somatostatin receptors
(2015)
Barron, Stephen; Murphy, Paul V.
Abstract:
The synthesis of 1-deoxynojirimycin (DNJ) derivatives presenting a 2-naphthylmethyl and an alkyl amino side chain from L-sorbose is described. The synthetic derivatives were tested for their ability to inhibit the binding of somatostatin-14 to human recombinant somatostatin receptors (hSSTRs). One DNJ derivative showed selective binding for hSSTR5 over hSSTR4. The presence of benzyl groups and acetates on the oxygen atoms of the iminosugar scaffold led to increased affinity for both hSSTR5 and hSSTR4. Ligand-lipophilicity efficiencies (LLEs) are calculated for the iminosugar derivatives. The LLE values are significantly higher for iminosugar derivatives where hydroxyl groups are not protected, as compared to where they are benzylated. This indicates that leaving hydroxyl groups free or avoiding the use of multiple benzyl groups could be important for drug discovery research based on sugar scaffolds.
Material presented herein was supported by Science Foundation Ireland (Grant no....
http://hdl.handle.net/10379/5381
Marked
Mark
The oxidation of 2-butene: A high pressure ignition delay, kinetic modeling study and reactivity comparison with isobutene and 1-butene
(2017)
Li, Yang; Zhou, Chong-Wen; Somers, Kieran P.; Zhang, Kuiwen; Curran, Henry J.
The oxidation of 2-butene: A high pressure ignition delay, kinetic modeling study and reactivity comparison with isobutene and 1-butene
(2017)
Li, Yang; Zhou, Chong-Wen; Somers, Kieran P.; Zhang, Kuiwen; Curran, Henry J.
Abstract:
Butenes are intermediates ubiquitously formed by decomposition and oxidation of larger hydrocarbons (e.g. alkanes) or alcohols present in conventional or reformulated fuels. In this study, a series of novel igni-tion delay time (IDT) experiments of trans-2-butene were performed in a high-pressure shock tube (HPST) and in a rapid compression machine (RCM) under conditions of relevance to practical combustors. This is the first IDT data of trans-2-butene taken at engine relevant conditions, and the combination of HPST and RCM results greatly expands the range of data available for the oxidation of trans-2-butene to higher pressures (10-50 atm), lower temperatures (670-1350 K) and a wide range of equivalence ratios (0.5-2.0). A comprehensive chemical kinetic mechanism has simultaneously been developed to describe the combustion of trans-2-butene. It has been validated using the IDT data measured here in addition to a large variety of literature data: jet-stirred reactor (JSR) speciatio...
http://hdl.handle.net/10379/6650
Marked
Mark
Tunneling-induced angular momentum for single cold atoms
(2014)
Menchon-Enrich, R.; McEndoo, Suzanne; Mompart, J.; Ahufinger, V.; Busch, Thomas
Tunneling-induced angular momentum for single cold atoms
(2014)
Menchon-Enrich, R.; McEndoo, Suzanne; Mompart, J.; Ahufinger, V.; Busch, Thomas
Abstract:
We study the generation of angular momentum carrying states for a single cold particle by breaking the symmetry of a spatial adiabatic passage process in a two-dimensional system consisting of three harmonic potential wells. By following a superposition of two eigenstates of the system, a single cold particle is completely transferred to the degenerate first excited states of the final trap, which are resonantly coupled via tunneling to the ground states of the initial and middle traps. Depending on the total time of the process, angular momentum is generated in the final trap, with values that oscillate between +/-(h) over bar. This process is discussed in terms of the asymptotic eigenstates of the individual wells and the results are checked by simulations of the full twodimensional Schrodinger equation.
http://hdl.handle.net/10468/4482
Marked
Mark
Vanadium oxide polycrystalline nanorods and ion-exchanged nanotubes for enhanced lithium intercalation.
(2015)
McNulty, David; Buckley, D. Noel; O'Dwyer, Colm
Vanadium oxide polycrystalline nanorods and ion-exchanged nanotubes for enhanced lithium intercalation.
(2015)
McNulty, David; Buckley, D. Noel; O'Dwyer, Colm
Abstract:
In this work we investigate two alternative methods to remove amine molecules from as-synthesized vanadium oxide nanotubes (VONTs). Thermal treatment results in the formation of polycrystalline nanorods (poly-NRs) and ion exchange reactions with NaCl result in the formation of Na-VONTs. The removal of amine molecules is confirmed by monitoring the inorganic and organic phase changes and decomposition, respectively, using electron microscopy, IR spectroscopy and X-ray diffraction analyses. We compare the electrochemical performance of as-synthesized VONTs, poly-NRs and Na-VONTs. This work demonstrates that the presence of amine molecules within the layers of vanadium oxide impedes the intercalation of lithium ions, and that their removal results in a significant improvement in electrochemical characteristics. Out of the three vanadium oxide nanostructures investigated, poly- NRs exhibit the most promising results for practical use as a cathode material.
http://hdl.handle.net/10468/6285
Marked
Mark
X-shooter and ALMA spectroscopy of GRB 161023A
(2019)
de Ugarte Postigo, Antonio; Thöne, Christina C.; Bolmer, Jan; Martin-Carrillo, Antonio;...
X-shooter and ALMA spectroscopy of GRB 161023A
(2019)
de Ugarte Postigo, Antonio; Thöne, Christina C.; Bolmer, Jan; Martin-Carrillo, Antonio; Hanlon, Lorraine; Murphy, David; Salmon, Lána; et al.
Abstract:
Context. Long gamma-ray bursts (GRBs) are produced during the dramatic deaths of massive stars with very short lifetimes, meaning that they explode close to the birth place of their progenitors. Over a short period they become the most luminous objects observable in the Universe, being perfect beacons to study high-redshift star-forming regions. Aims. We aim to use the afterglow of GRB 161023A at a redshift z = 2.710 as a background source to study the environment of the explosion and the intervening systems along its line of sight. Methods. For the first time, we complement ultraviolet (UV), optical and near-infrared (NIR) spectroscopy with millimetre spectroscopy using the Atacama Large Millimeter Array (ALMA), which allows us to probe the molecular content of the host galaxy. The X-shooter spectrum shows a plethora of absorption features including fine-structure and metastable transitions of Fe, Ni, Si, C, and O. We present photometry ranging from 43 s to over 500 days after the ...
http://hdl.handle.net/10197/9583
Displaying Results 1 - 24 of 24 on page 1 of 1
Bibtex
CSV
EndNote
RefWorks
RIS
XML
Institution
NUI Galway (10)
Trinity College Dublin (1)
University College Cork (9)
University College Dublin (1)
University of Limerick (3)
Item Type
Doctoral thesis (2)
Journal article (22)
Peer Review Status
Peer-reviewed (17)
Non-peer-reviewed (1)
Unknown (6)
Year
2021 (1)
2019 (3)
2018 (8)
2017 (2)
2016 (1)
2015 (4)
2014 (2)
2013 (2)
2011 (1)
built by Enovation Solutions