Search results for "fragmentation"
showing 10 items of 798 documents
DFT studies on catalytic properties of isolated and carbon nanotube supported Pd9 cluster–I: adsorption, fragmentation and diffusion of hydrogen
2009
The processes of adsorption, fragmentation and diffusion of hydrogen on a small palladium cluster have been investigated by means of DFT and DFT/MM approaches. These studies have been performed by considering a D(3h) symmetry Pd(9) in the isolated state as well as when supported on a portion of single-walled armchair(6,6) carbon nanotube. The hydrogen fragmentation process easily occurs on the bare Pd(9) cluster, involving energy barriers of 25-35 kJ mol(-1) and the drop in spin multiplicity on passing from the reactant to the product. The atomic hydrogen diffuses through the cluster atoms with energy barriers, which do not exceed 20 kJ mol(-1), with some positions clearly identifiable as t…
H2 hitting on graphene supported palladium cluster: molecular dynamics simulations
2016
Dissociative adsorption of impinging gas-phase molecular hydrogen (H2) on a palladium cluster (Pd4) supported on defective graphene (C47) was studied by periodic density functional theory molecular dynamics simulations. The H2 on Pd4/C47 collision dynamics were investigated without any particular constraint, except for the Born–Oppenheimer approximation. The study, which had mostly method-testing aims, provided, anyway, valuable information about the collision kinetics of gas-phase molecular hydrogen. This was treated as an impacting projectile having different kinetic energy values. At lower kinetic energies, sticking was ruled by steering effects imputable to the Pd cluster that easily re…
Isomer effects in fragmentation of Polycyclic Aromatic Hydrocarbons
2015
We have observed significant differences in the fragmentation patterns of isomeric Polycyclic Aromatic Hydrocarbon (PAH) cations following collisions with helium atoms at center-of-mass energies around 100 eV. This is in contrast to the situation at other collision energies or in photo-absorption experiments where isomeric effects are very weak and where the lowest-energy dissociation channels (H- and C2H2-loss) domihate in statistical fragmentation processes. In the 100 eV range, non-statistical fragmentation also competes and is uniquely linked to losses of single carbon atoms (CHx-losses). We find that such CHx-losses are correlated with the ionic ground state energy within a given group…
Spontaneous Interfacial Fragmentation of Inkjet Printed Oil Droplets and Their electrical characterization
2019
This work presents the fabrication of femtoliter-scale oil droplets by inkjet printing based on a novel mechanism for the spontaneous fragmentation at the interface with an immiscible water phase and the electrical characterization of the resulting immersed “daughter” droplets. [1] In particular, picoliter-scale fluorinated oil droplets impact on surfactant laden water phase at moderately high Weber number (101), and are subjected to spreading and capillary instabilities at the water/air interface which ultimately lead to rupture in smaller sized droplets, according to reported models for macroscale droplets systems - [2] the emerging fragmentation results in “daughter” droplets having volu…
Interfacial fragmentation and electrical characterization of inkjet printed dil droplets
2019
This work presents a novel mechanism for the spontaneous fragmentation of picoliter-scale oil droplets at the interface with an immiscible water phase, and the electrical characterization of the resulting immersed “daughter” droplets by an electrical impedance chip (see Figure). [1] In particular, picoliter-scale fluorinated oil droplets are produced by inkjet printing at velocity higher than 5 m/s. Upon impact on the surfactant laden water phase at moderately high Weber number , i.e. around 10, the oil droplet is subjected to spreading and capillary instabilities at the water/air interface. These ultimately lead to its rupture in smaller sized droplets, according to the reported models for…
Sperm selection by swim-up in terms of deoxyribonucleic acid fragmentation as measured by the sperm chromatin dispersion test is altered in heavy smo…
2007
Toxic habits and their relationship with male factor infertility have been a matter of investigation in recent years, and smoking is one of the most common lifestyle toxic exposures to harmful substances. The analysis of sperm deoxyribonucleic acid fragmentation after capacitation detected a detrimental effect produced by tobacco, and this deleterious effect alters the sperm swim-up selection process in smokers, although the molecular and cellular basis of this phenomenon remain to be elucidated.
1‐Oxa‐3‐cyclooctin
1990
1-Oxa-3-cyclooctyne According to an MNDO calculation, 1-oxa-cyclooctyne (13) and 1-oxa-3-cyclooctyne (14) are 8-membered heterocyclic ring systems with high steric energy (ring strain). On the basis of THF (1) and acetoacetic ester (4), a multi-step synthesis is described for 14. The triple bond is introduced in the last step by a thermal fragmentation of the 1,2,3-selenadiazole 12.
Fragmentations and reactions of the organophosphate insecticide Diazinon and its oxygen analog Diazoxon studied by electrospray ionization ion trap m…
2005
The fragmentations and reactions of Diazinon and related compounds have been studied by electrospray ionization ion trap mass spectrometry. Several novel fragmentation and rearrangements have been observed, including an intramolecular thiono-thiolo rearrangement. The stability, in the gas-phase, of the protomers of 2-isopropyl-4-methyl-6-pyrimidinol has been demonstrated. The complexity of the gas phase ion processes observed suggest that, at present, caution Should be exercised in using this approach for the analysis of environmental and other samples until our understanding of these processes increases considerably. (J Am Soc Mass Spectrom 2005, 16, 515-523) (c) 2005 American Society for …
Collision induced fragmentations of multiply charged sodium bis(2-ethylhexyl)-sulfosuccinate aggregates in gas phase: neutral loss versus charge sepa…
2016
Abstract Stability and fragmentation patterns of multicharged aggregates of sodium bis(2-ethylhexyl)-sulfosuccinate (NaAOT) in gas phase have been investigated by ion mobility mass spectrometry (IM-MS) and tandem mass spectrometry (MS-MS). Positively doubly charged NaAOT aggregates show at low collision energy a preference for the loss of NaAOT molecules, whereas fragmentation through charge separation process is favored at higher collision energy. By increasing the charge state of the aggregates, the fragmentation through charge separation tends to predominate especially at low aggregation number and only charge separation fragmentation is observed for positively quadruply charged species.…
Gas-phase ion chemistry of protonated melatonin
2009
The gas-phase ion chemistry of protonated melatonin has been investigated by mass spectrometric (MS) techniques involving chemical ionisation, fast atom bombardment and electrospray ionisation. Either naturally-occurring or collision-induced decomposition experiments have been carried out using side chain tetra-deuterium-labelled derivatives, as well as the corresponding N–D derivatives obtained by exchange with D2O. The analysis of experimental results allows definite pathways for the formation of the ion at m/z 174 to be assigned and sheds some more light on the overall fragmentation pathways. Experiments on labelled derivatives evidenced H–D scrambling processes during fragmentation.