Electron transfer induced fragmentation of acetic acid

We present negative ion formation driven by electron transfer in atom (K) molecule (acetic acid) collisions. Acetic acid has been found in the interstellar medium, is also considered a biological related compound and as such studying low energy electron interactions will bring new insights as far as induced chemistry is concerned.publishersversionpublishe

Study of the one dimensional and transient bioheat transfer equation: Multi-layer solution development and applications

: In this work we derive an analytical solution given by Bessel series to the transient and one-dimensional (1D) bioheat transfer equation in a multi-layer region with spatially dependent heat sources. Each region represents an independent biological tissue characterized by temperature-invariant physiological parameters and a linearly temperature dependent metabolic heat generation. Moreover, 1D Cartesian, cylindrical or spherical coordinates are used to define the geometry and temperature boundary conditions of first, second and third kinds are assumed at the inner and outer surfaces. We present two examples of clinical applications for the developed solution. In the first one, we investigate two different heat source terms to simulate the heating in a tumor and its surrounding tissue, induced during a magnetic fluid hyperthermia technique used for cancer treatment. To obtain an accurate analytical solution, we determine the error associated with the truncated Bessel series that defines the transient solution. In the second application, we explore the potential of this model to study the effect of different environmental conditions in a multi-layered human head model (brain, bone and scalp). The convective heat transfer effect of a large blood vessel located inside the brain is also investigated. The results are further compared with a numerical solution obtained by the Finite Element Method and computed with COMSOL Multi-physics v4.1 (c). (c) 2013 Elsevier Ltd. All rights reserved

Potassium-uracil/thymine ring cleavage enhancement as studied in electron transfer experiments and theoretical calculations

We report experimental and theoretical studies on ring cleavage enhancement in collisions of potassium atoms with uracil/thymine in order to further increase the understanding of the complex mechanisms yielding such fragmentation pathways. In these electron transfer processes time-of-flight (TOF) negative ion mass spectra were obtained in the collision energy range 13.5 – 23.0 eV. We note that CNO– is the major ring breaking anion formed and its threshold formation is discussed within the collision energy range studied. Such decomposition process is supported by the first theoretical calculations in order to clarify how DNA/RNA pyrimidine bases fragmentation is enhanced in electron transfer processes yielding ion-pair formation

Spectroscopic studies of ketones as a marker for patients with diabetes

Acetone in human breath has been established as a biomarker for diabetes. The application of UV spectroscopy for the study of biomedical compounds has been developed over recent years but is often limited by the lack of absolute data for calibration of the instrumentation. By measuring high resolution absolute VUV photoabsorption cross sections of acetone, we are able to provide calibration values at several wavelengths with special attention to 4.661 eV (266 nm). Results are compared with recent published data [C Wang, A Mbi, Meas. Sci. Technol., 2007, 18, 2731–2741]. The acetone spectrum is here revisited from a recent contribution [Nobre M, et al, Phys Chem Chem Phys, 2008 (in press)] where the absolute cross sectional values are obtained in the 3.7–10.8 eV energy region. Future medical units working in close link with synchrotron radiation facilities can make use of the VUV spectra wavelength region to trace acetone in diabetic patients

Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods

P.L.V. and F.F.S. acknowledge the Portuguese National Funding Agency FCT-MCTES through Grant Nos. UID/FIS/00068/2013 and IF-FCT IF/00380/2014. E.L. acknowledges the Brazilian Agency Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) and the Science Without Borders Programme for opportunities to study abroad. D.D. acknowledges support from the CaPPA project (Chemical and Physical Properties of the Atmosphere), funded by the French National Research Agency (ANR) through the PIA (Programme d'Investissement d'Avenir) under Contract No. ANR-10-LABX-005 and by the Regional Council "Nord-Pas de Calais" and the "European Funds for Regional Economic Development" (FEDER). M.A.S. would like to acknowledge the Visiting Research Fellow position at The Open University. This work was performed using HPC resources from GENCI-CINES (Grant No. 2015-088620). The Centre de Ressources Informatiques (CRI) of the Universite of Lille also provided computing time. The authors wish to acknowledge the beam time at the ISA synchrotron at Aarhus University, Denmark. We also acknowledge the financial support provided by the European Community's Seventh Framework Programme (No. FP7/2007-2013) CALIPSO under Grant Agreement No. 312284. M.J.B. acknowledges financial support provided through the Australian Research Council (ARC).We present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3-10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double excitations level. These have been used in the assignment of valence and Rydberg transitions of the phenol molecule. The VUV spectrum reveals several new features not previously reported in the literature, with particular reference to the 6.401 eV transition, which is here assigned to the 3s sigma/sigma*(OH)publishersversionpublishe

Negative ion formation through dissociative electron attachment to the group IV tetrachlorides: Carbon tetrachloride, silicon tetrachloride and germanium tetrachloride

© 2018 Elsevier. This manuscript version is made available under the CC-BY-NC-ND 4.0 license:http://creativecommons.org/licenses/by-nc-nd/4.0/ This author accepted manuscript is made available following 24 month embargo from date of publication (Jan 2018) in accordance with the publisher’s archiving policyThe current contribution constitutes the third and final part of our trilogy of papers on electron attachment reactions of the group IV tetrahalides; XY4 (X = C, Si, Ge and Y = F, Cl, Br). In this context we extend our previous studies on XF4 and XBr4 and report results for electron attachment to the tetrachlorides: CCl4, SiCl4 and GeCl4 in the incident electron energy range from about 0 to 10 eV. At the same time we give a summary of the currently available literature on electron interactions with those latter compounds. Upon electron attachment the formation of Cl−, XCl3−, XCl2− and Cl2− is observed from all the tetrachlorides, and additionally the molecular anion SiCl4− is observed from SiCl4. The main DEA contributions are observed through narrow, threshold peaks (at 0 eV) and we attribute these features to single particle resonances associated with the a1 symmetry LUMOs of those compounds. Contributions from another low-lying resonance, which we assign as a 2T2 shape resonance associated with the t2 symmetry LUMO+1, is also observed in the ion yield curves for all the tetrachlorides. The energy of the peak position of those contributions varies in the range from about 1 to 2 eV, depending on the compound and the fragment formed. In addition to these low energy contributions, higher energy, fairly broad, features are observed for all the tetrachlorides. These contributions exhibit a peak in the energy range between 5 and 8 eV, again depending on the compound and the fragment formed. Further to the experimental data, we report DFT and coupled cluster calculations on the thermochemical thresholds for the individual fragments as well as the respective bond dissociation energies and electron affinities. These calculated values are compared with the experimental appearance energies and literature values, where they are available

UV/Vis+ Photochemistry Database : Structure, Content and Applications

Acknowledgments This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors. However, the authors are indebted to those colleagues who support us in maintaining the database through the provision of spectral and other photochemical data and information. The National Center for Atmospheric Research is operated by the University Coporation for Atmopsheric Research, under the sponsorship of the National Science Foundation. Disclaimer: The views expressed in this paper are those of the authors and do not necessarily represent the views or policies of the U.S.EPA. Mention of trade names or products does not convey and should not be interpreted as conveying official U.S. EPA approval, endorsement, or recommendation.Peer reviewedPublisher PD

Elastic Differential Cross Sections for Electron Scattering with Dichloromethane

In the present study joint experimental and theoretical elastic differential cross sections for electron scattering from dichloromethane in the incident electron energy region 7 to 50eV are discussed

Invited Lecture THERMALISATION OF HIGH ENERGY ELECTRONS AND POSITRONS IN WATER VAPOUR

Abstract. In this study we describe a method to simulate single electron tracks of electrons in molecular gases, particularly in water vapour, from relatively high energies, where Born(Inokuti 1971) approximation is supposed to be valid, down to thermal energies paying special attention to the low energy secondary electrons which are abundantly generated along the energy degradation procedure. Experimental electron scattering cross sections and energy loss spectra A similar procedure is proposed to the study of single positron tracks in gases. Due to the lack of experimental data for positron interaction with molecules, especially for those related to energy loss and excitation cross sections, some distribution probability data have been derived from those of electron scattering by introducing positron characteristics as positroniun formation. Preliminary results for argon are presented discussing also the utility of the model to biomedical applications based on positron emitters