Relevant bibliographies by topics / Molecular decontamination on orbit

Academic literature on the topic 'Molecular decontamination on orbit'

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Published: 23 September 2022
Last updated: 28 September 2022

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Journal articles on the topic "Molecular decontamination on orbit"

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Diboune, Mathieu, Habiba Nouali, Michel Soulard, Joël Patarin, Guillaume Rioland, Delphine Faye, and T. Jean Daou. "Green hybrid zeolite coatings for on-orbit molecular decontamination." Microporous and Mesoporous Materials 307 (November 2020): 110478. http://dx.doi.org/10.1016/j.micromeso.2020.110478.

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Kabalan, I., B. Lebeau, M. B. Fadlallah, J. Toufaily, T. Hamieh, J. P. Bellat, and T. J. Daou. "Hierarchical Faujasite-Type Zeolite for Molecular Decontamination." Journal of Nanoscience and Nanotechnology 16, no. 9 (September 1, 2016): 9318–22. http://dx.doi.org/10.1166/jnn.2016.12884.

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Shu-Tang, Liu, Sun Fu-Yan, and Shen Shu-Lan. "Chaos Behaviour of Molecular Orbit." Chinese Physics Letters 24, no. 12 (December 2007): 3590–92. http://dx.doi.org/10.1088/0256-307x/24/12/081.

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Stanke, Monika, Ewa Palikot, Dariusz Kȩdziera, and Ludwik Adamowicz. "Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians." Journal of Chemical Physics 145, no. 22 (December 14, 2016): 224111. http://dx.doi.org/10.1063/1.4971376.

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Maquin, Philippe, and Hisanori Kambara. "Reduction of Airborne Molecular Contamination on 300 mm Front Opening Unified POD (FOUP) and Wafers Surface by Vacuum Technology." Solid State Phenomena 145-146 (January 2009): 139–42. http://dx.doi.org/10.4028/www.scientific.net/ssp.145-146.139.

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With decreasing critical size of micro-electronic fabrication imposed by ITRS today, Front Opening Unified Pod (FOUP) has been designed to transport the silicon wafers in the 300 mm semiconductor fab to decrease the particles contamination, without taking the Airborne Molecular Contamination (AMC) and moisture problems into account. Various methods of AMC decontamination methods has been introduced in past, such as purging mini-environment with nitrogen, however the efficiency of its yield improvement capacity has not been proven. An ultimate AMC decontamination method with vacuum decontamination and passivation technology shows a very good efficiency on the AMC removal mechanism, with a direct impact on the yield improvement.
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Kokkonen, E., T. Löytynoja, K. Jänkälä, J. A. Kettunen, S. Heinäsmäki, A. Karpenko, and M. Huttula. "Spin–orbit interaction mediated molecular dissociation." Journal of Chemical Physics 140, no. 18 (May 14, 2014): 184304. http://dx.doi.org/10.1063/1.4873718.

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Liu, Shu Tang, and Sitao Wu. "Spacial chaos behavior of molecular orbit." Chaos, Solitons & Fractals 31, no. 5 (March 2007): 1181–86. http://dx.doi.org/10.1016/j.chaos.2005.10.030.

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Veĭko, V. P., E. A. Shakhno, V. N. Smirnov, A. M. Myaskovskiĭ, S. S. Borovskikh, and G. D. Nikishin. "Laser decontamination of metallic surfaces." Journal of Optical Technology 74, no. 8 (August 1, 2007): 536. http://dx.doi.org/10.1364/jot.74.000536.

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Sun, Kang, Xiong Liu, Caroline R. Nowlan, Zhaonan Cai, Kelly Chance, Christian Frankenberg, Richard A. M. Lee, Randy Pollock, Robert Rosenberg, and David Crisp. "Characterization of the OCO-2 instrument line shape functions using on-orbit solar measurements." Atmospheric Measurement Techniques 10, no. 3 (March 10, 2017): 939–53. http://dx.doi.org/10.5194/amt-10-939-2017.

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Abstract. Accurately characterizing the instrument line shape (ILS) of the Orbiting Carbon Observatory-2 (OCO-2) is challenging and highly important due to its high spectral resolution and requirement for retrieval accuracy (0. 25 %) compared to previous spaceborne grating spectrometers. On-orbit ILS functions for all three bands of the OCO-2 instrument have been derived using its frequent solar measurements and high-resolution solar reference spectra. The solar reference spectrum generated from the 2016 version of the Total Carbon Column Observing Network (TCCON) solar line list shows significant improvements in the fitting residual compared to the solar reference spectrum currently used in the version 7 Level 2 algorithm in the O2 A band. The analytical functions used to represent the ILS of previous grating spectrometers are found to be inadequate for the OCO-2 ILS. Particularly, the hybrid Gaussian and super-Gaussian functions may introduce spurious variations, up to 5 % of the ILS width, depending on the spectral sampling position, when there is a spectral undersampling. Fitting a homogeneous stretch of the preflight ILS together with the relative widening of the wings of the ILS is insensitive to the sampling grid position and accurately captures the variation of ILS in the O2 A band between decontamination events. These temporal changes of ILS may explain the spurious signals observed in the solar-induced fluorescence retrieval in barren areas.
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Zacheus, Outi M., and Pertti J. Martikainen. "Effect of heat flushing on the concentrations of Legionella pneumophila and other heterotrophic microbes in hot water systems of apartment buildings." Canadian Journal of Microbiology 42, no. 8 (August 1, 1996): 811–18. http://dx.doi.org/10.1139/m96-102.

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The decontamination of Legionella pneumophila and other heterotrophic microbes by heat flushing in four legionellae-positive hot water systems was studied. Before the decontamination procedure, the concentration of legionellae varied from 3.0 × 10−3 to 3.5 × 10−5 cfu/L and the hot water temperature from 43.6 to 51.5 °C. During the contamination the temperature was raised to 60–70 °C. All taps and showers were cleaned from sediments and flushed with hot water twice a day for several minutes. The decontamination lasted for 2–4 weeks. In a few weeks the heat-flushing method reduced the concentration of legionellae below the detection limit (50 cfu/L) in the hot circulating water system just before and after the heat exchanger. The high hot water temperature also decreased the viable counts of heterotrophic bacteria, fungi, and total microbial cells determined by the epifluorescent microscopy. However, the eradication of legionellae failed in a water system where the water temperature remained below 60 °C in some parts of the system. After the decontamination, the temperature of hot water was lowered to 55 °C. Thereafter, all the studied hot water systems were recolonized by legionellae within a few months, showing that the decontamination by heat flushing was temporary. Also, the contamination of other bacteria increased in a few months to the level before decontamination.Key words: legionellae, hot water system, decontamination, water temperature, heterotrophic bacteria.
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Dissertations / Theses on the topic "Molecular decontamination on orbit"

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Stanke, Monika, Ewa Palikot, Dariusz Kȩdziera, and Ludwik Adamowicz. "Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians." AMER INST PHYSICS, 2016. http://hdl.handle.net/10150/622687.

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An algorithm for calculating the first-order electronic orbit-orbit magnetic interaction correction for an electronic wave function expanded in terms of all-electron explicitly correlated molecular Gaussian (ECG) functions with shifted centers is derived and implemented. The algorithm is tested in calculations concerning the H-2 molecule. It is also applied in calculations for LiH and H-3(+) molecular systems. The implementation completes our work on the leading relativistic correction for ECGs and paves the way for very accurate ECG calculations of ground and excited potential energy surfaces (PESs) of small molecules with two and more nuclei and two and more electrons, such as HeH, H-3(+), HeH2+, and LiH2+. The PESs will be used to determine rovibrational spectra of the systems. Published by AIP Publishing.
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Diboune, Mathieu. "Elaboration de peintures zéolithiques pour la décontamination moléculaire en orbite." Thesis, Mulhouse, 2021. https://www.learning-center.uha.fr/.

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La contamination moléculaire en orbite est l’une des problématiques majeures de l’industrie spatiale. En effet, lorsque les satellites sont en orbite, les molécules organiques contenues dans les peintures, adhésifs ou encore les colles utilisés dans la conception des satellites peuvent dégazer et ainsi former des films ou des gouttelettes en se déposant sur les surfaces sensibles comme les instruments optiques et électroniques ou encore les surfaces de contrôle thermique ce qui a pour conséquence d’endommager ces équipements. Les hydrocarbures ainsi que les plastifiants émis ont été identifiés comme étant les contaminants majeurs. Parmi les matériaux poreux testés pour l’adsorption de ces polluants organiques, les zéolithes se sont avérées être les plus efficaces de par leur capacité à piéger ces molécules présentes à de très faibles concentrations dans les conditions spatiales. La synthèse des zéolithes conduisant généralement à des poudres qui seraient elles-mêmes source de contamination particulaire, une mise en forme de ces zéolithes est donc nécessaire. Des pastilles, billes et films zéolithiques ont été élaborées lors de précédents projets mais ces mises en forme comportent leur lot de désavantages comme l’ajout d’équipements additionnels pour insérer les pastilles à la structure des satellites, les mauvaises propriétés mécaniques des billes ou encore la faible quantité de zéolithe mise en jeu dans le cas des films ainsi que de la difficulté d’application de ces derniers sur de grandes surfaces. C’est pourquoi, le développement de peintures zéolithiques a été envisagé étant donné que ces dernières présentent notamment l’avantage de pouvoir être directement appliquées sur la surface interne des satellites. L’objectif de cette thèse est donc d’élaborer des peintures zéolithiques qui adhèrent sur les éléments de surface des satellites, qui soient stables mécaniquement (chocs et vibrations subis par les satellites, gradients de température) et qui puissent piéger les polluants organiques. Des zéolithes de type structural FAU (hydrophile) et MFI (hydrophobe) ont été utilisées en combinaison avec des résines silicones comme liants dans le but d’élaborer des peintures zéolithiques pouvant répondre aux contraintes spatiales. Ces peintures zéolithiques ont montré de bonnes propriétés d’adhésion (notes de 0 au test d’adhésion selon la norme ISO 2409) ainsi qu’une bonne stabilité mécanique et thermique dans des conditions pouvant être rencontrées en orbite. Les liants utilisés n’obstruent que très peu voire pas du tout l’accessibilité à la porosité des peintures zéolithiques et de bonnes capacités d’adsorption du n-hexane ont été obtenues. Différentes quantités de pigment noir (charbon animal ou noir de carbone) ont également été ajoutées à certaines peintures zéolithiques pour développer des peintures zéolithiques carbonées dans le but d’absorber la lumière afin de répondre à un autre phénomène responsable de la contamination d’équipements optiques : la lumière parasite
The phenomenon of on-orbit molecular contamination is one of the major issues encountered by the space industry. Indeed, when satellites are placed in orbit, organic molecules contained in coatings, adhesives or glues used in the conception of satellites can degas and thus form films or droplets by depositing themselves on sensitive surfaces such as optical and electronic instruments or thermal control surfaces. This contamination leads to a drastic decrease of on-board equipment performance. Hydrocarbons as well as plasticizers have been identified as major contaminants. Among several porous materials tested for the adsorption of these organic pollutants, zeolites were found to be the most efficient due to their ability to trap organic molecules at a very low concentration in space conditions. The synthesis of zeolites generally leads to powders that would themselves be a source of particulate contamination, therefore a shaping of these zeolites appears to be necessary. Pellets, beads and zeolite films were developed in previous projects, but these processes have some disadvantages such as the addition of additional equipment to insert pellets into the structure of satellites, poor mechanical properties of beads or the small quantity of zeolite involved in the case of films and the difficulty of applying them to large surfaces. That is why, zeolite coatings were selected because they can be applied directly to the internal surface of satellites. The main goal of this project is to develop zeolite coatings that adhere to the surface elements of satellites, that are mechanically stable (shocks and vibrations undergone by satellites, temperature gradients) and that can trap organic pollutants. FAU-type (hydrophilic) and MFI-type (hydrophobic)zeolites were used in combination with silicone resins as binders in order to develop zeolite coatings that can that can fulfill spatial requirements. These zeolite coatings showed good adhesion properties (adhesion note of 0 according the ISO 2409 standard) as well as good mechanical and thermal stability under conditions encountered in orbit. Zeolite coatings porosity remain mostly accessible despite the use of a binder and good n-hexane adsorption capacities were obtained. Different quantities of black pigment (bone char or carbon black) were also added to some zeolite coatings to develop black zeolite coatings with the aim of absorbing light in order to respond to another phenomenon responsible of optial equipment contamination: stray light
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Augstein, B. B. "Orbit based treatments of quantum interference in atomic and molecular high-order harmonic generation." Thesis, University College London (University of London), 2012. http://discovery.ucl.ac.uk/1349184/.

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Orbit-based theoretical approaches to modelling strong eld phenomena allow physical intuition to be extracted from complex multi-dimensional quantum processes. Highorder harmonic generation (HHG) has been interpreted relatively successfully for almost two decades as a three step process in which an ionized electron is accelerated by the eld and recombines with its parent ion, resulting in high-order multiples of the laser frequency. This process is often modelled within the strong-eld approximation (SFA), where the eect of the Coulomb potential on the electron is neglected while the electron is accelerated by the eld, and the single-active electron (SAE) approximation. The SFA provides an appealing interpretation of HHG in terms of interfering electron trajectories. Although successful in reproducing experimental observables in atomic systems, in recent years the importance of multi-electron eects, molecular orbital symmetry and the Coulomb potential in atoms and diatomic molecules have been seen experimentally and theoretically. These eects, neglected by the original SFA formulation, mean that either modications to the original SFA, or new trajectory based theories, are essential for a more complete physical understanding of the HHG phenomenon. This thesis investigates these eects in HHG from homonuclear and heteronuclear diatomic molecules in strong elds. We model and assess the importance of multiple molecular orbital contributions, molecular orbital geometry and two-centre interference on the HHG spectrum. These problems are approached within a semi-analytical, SFA, framework and with a static core. It is found that these eects can be seen in the HHG spectrum. By predicting novel features in the spectrum arising from such eects we obtain not only a better understanding and interpretation of current experimental results, but also new insight and applicability to molecular imaging. In addition to these modications, a new theoretical approach, the coupled coherent state (CCS) method is used to model Hydrogen in an intense eld, although it can be extended to multi-electron systems and diatomic molecules. In the CCS method, the Coulomb potential is fully included at all stages in the HHG process, and most notably, during the electron propagation, where it is neglected by the SFA. The CCS method has favourable scaling with dimensionality, compared to other numerical approaches, as well as being fully quantum. It is trajectory based, facilitating comparison with the three step model and the strong eld approximation. Therefore we benet from the physical intuition of semi-classical approaches but within a fully quantum framework and without the approximations of semi-analytical methods.
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Pan, Xinhua. "Optical Control and Spectroscopic Studies of Collisional Population Transfer in Molecular Electronic States." Diss., Temple University Libraries, 2017. http://cdm16002.contentdm.oclc.org/cdm/ref/collection/p245801coll10/id/440712.

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Physics
Ph.D.
The quantum interference effects, such as the Autler-Townes (AT) effect and electromagnetically induced transparency (EIT) applied to molecular systems are the focus of this Dissertation in the context of high resolution molecular spectroscopy. We demonstrate that the AT effect can be used to manipulate the spin character of a spin-orbit coupled pair of molecular energy levels serving as a \textit{gateway} between the singlet and triplet electronic states. We demonstrate that the singlet-triplet mixing characters of the \textit{gateway} levels can be controlled by manipulating the coupling laser \textit{E} field amplitude. We observe experimentally the collisional population transfer between electronic states $G^1\Pi_g (v=12, J=21, f)$ and $1^3\Sigma _g^-(v=1, N=21, f)$ of $^7$Li$_2$. We obtain the Stern-Vollmer plot according to the vapor pressure dependence of collisional transfer rate. The triplet fluorescence from the mixed \textit{gateway} levels to the triplet $b^3\Pi_u(v'=1,J'=
Temple University--Theses
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Shee, Avijit. "Relativistic coupled cluster theory - in molecular properties and in electronic structure." Thesis, Toulouse 3, 2016. http://www.theses.fr/2016TOU30053/document.

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L'importance des effets relativistes dans la chimie a été reconnu depuis les années 1980. Par exemple, sans la relativité (a) l'or aurait la même couleur que l'argent (b) le mercure ne serait pas liquide à la température ambiante et (c) nos voitures ne démarrent pas avec une batterie de plomb. Pour une description théorique de la structure et la réactivité des éléments lourds, la relativité est un ingrédient essentiel. Le hamiltonien pour les calculs moléculaires relativistes à 4 composantes est construit en remplaçant la partie mono-électronique de l'hamiltonien électronique non-relativiste par le hamiltonien de Dirac. La partie bi-électronique est approchée par le terme de r Coulomb comme dans le cas non relativiste, ce qui donnel'hamiltonien de Dirac-Coulomb (DC). Pour réduire le coût de calcul, on peut utiliser des hamiltoniens relativistes à 2 composantes. Parmi eux, l'hamiltonien exact à 2 composantes (X2C) est le plus précise. La corrélation électronique est, cependant, une contribution très importante pour obtenir une description théorique à la fois qualitative et quantitative des spectroscopies moléculaires, réactions, etc. Dans cette thèse, nous avons étudié l'interaction entre la relativité et de la corrélation. à la fois par des développements méthodologiques et par des applications moléculaires. Dans la première partie de la thèse, nous avons calculé les constantes spectroscopiques dimères des gaz rares lourds. La liaison faible de ces dimères ne peut être décrit que par l'inclusion de la corrélation électronique. Les dimères des gaz rares les plus lourds, le radon et l'eka-radon, nécessite de plus un traitement adéquat de la relativité. Nos calculs sont basés sur l'hamiltonien X2Cmmf, à la fois avec des méthodes de corrélation basés sur une fonction d'onde et séparation de porte (srDFT). La deuxième partie de cette thèse concerne la simulation de la spectroscopie des rayons X, où l'on sonde la région du cœur d'une molécule, ou la relativité joue un rôle très important. Nous avons étudié la spectroscopie L-edge de la série isoélectronique: UO22 +, UNO+, et UN2, où le couplage spin-orbite joue un rôle majeur. Au niveau des méthodes, nous avons considéré MP2 à couches ouvertes et la théorie de la fonctionnelle de la densité dépendante de temps (TDDFT). Dans un autre étude, nous avons simulé la spectroscopie K-edge de la série H2X (X = O, S, Se, Te) et XH3 (X = N, P, As) ainsi que les molécules N2 et N2O2. Pour ces systèmes, l'interaction spin-orbite est moins important. Par conséquent, nous avons utilisé un hamiltonien DC sans spin (SF). Certains des systèmes pris en compte dans ce travail sont de caractère multi-référentielles ; nous avons utilisé la methode Coupled Cluster Multi-référentielle de type State Universal et adapté au groupe unitaire (UGA-SUMRCC) comme une méthode de corrélation. Dans la troisième et partie principale de la thèse, l'attention est de nouveau sur la relativité et de la corrélation, mais pour le calcul des propriétés électriques et magnétiques moléculaires. Nous avons développé et mis en œuvre un module pour le calcul des valeurs moyennes au niveau relativiste à 4-composantes coupled cluster monoréferentiel. Les propriétés qui sondent la densité électronique près de noyaux (lourds), telles que la résonance paramagnétique électronique (RPE), les paramètres des gradients de champ électrique et la non-conservation de la parité (NCP) des molécules chirales ,sont parfaitement adaptés pour l'application de cette méthode. Pour l'instant, nous avons étudié que la NCP. Ce module dans le logiciel DIRAC pour les calculs moléculaires relativistes fournit un cadre propice pour la mise en œuvre de méthodes de CC relativistes employant la symétrie de groupes doubles et de permutation de manière très efficace. En perspective, nous ciblons la mise en œuvre de la réponse linéaire CC pour le calcul des énergies d'excitation et propriétés moléculaires de second ordre tels que les paramètres de RMN
The importance of relativistic effects in chemistry has been recognized since the 1980s. Without relativity (a) gold would have the same colour as silver (b) mercury would not be liquid at room temperature (c) our cars would not start (lead-battery). For a theoretical description of the structure and reactivity of heavy-elements, relativity is considered as an essential ingredient. The Hamiltonian for the 4-component relativistic molecular calculations is constructed by replacing the one-electronic part of the non-relativistic molecular Hamiltonian by the Dirac Hamiltonian. The two-electronic part of the Hamiltonian is approximated by the Coulombic repulsion term as in the non-relativistic case. The resulting Hamiltonian is called the Dirac-Coulomb (DC) Hamiltonian. For chemical applications there exist a class of relativistic Hamiltonians, where one-electronic part of the DC Hamiltonian is transformed to a 2-component one. Among them the eXcact 2-component (X2C) Hamiltonian is the most accurate one. Electron correlation, however, is a very important contribution to achieve a both qualitative and quantitative correct description of molecular spectroscopies, reactions etc. It is, therefore, essential to study the interplay between relativity and correlation. In this thesis, we have studied this interplay both in terms methodological developments and molecular applications. In the first part of the thesis we have studied the spectroscopic constants of the heavy rare gas dimers. The weak bonding of those dimers can only be described by the inclusion of electron correlation. The heavier analogues in the rare gas series i.e, Radon and eka-Radon, in addition require adequate treatment of relativity. Our calculations are based on the eXact 2-Component molecular-mean field (X2Cmmf) Hamiltonian both with wave function methods and range-separated DFT methods. The second part of this thesis simulates X-ray spectroscopy, where one probes the core region of a molecule. In the core region relativity plays a very significant role. Removal and excitation of electrons from that region involve various processes, which are beyond a mean-field description. We have studied L-edge spectroscopy of the isoelectronic series: UO22+, UNO+, and UN2, where spin-orbit coupling plays a major role. For the theory we have considered single reference open-shell MP2 and Time Dependent Density functional Theory (TDDFT). In another work, we have studied K-edge spectroscopy of the H2X (X= O, S, Se, Te) and XH3 (X= N, P, As) series as well as N2, N2O2 molecules. For this study spin-orbit coupling is less important, therefore, we have treated them with the Spin-Free (SF) DC Hamiltonian. Some of the systems considered in this work are Multi-Reference in nature; we have used Unitary Group Adapted (UGA) State Universal Multi-reference Coupled Cluster (UGA-SUMRCC) theory as a correlation method. In the third and major part of the thesis, the thrust is again on relativity and correlation, but for the calculation of molecular electric and magnetic properties. We have developed and implemented a module for the calculation of expectation values at the 4-component Relativistic Single Reference Coupled Cluster level. Properties that probe the electron density near (heavy) nuclei, such as Electron Paramagnetic Resonance (EPR) parameters, electric field gradients and parity non-conservation (PNC) in chiral molecules are ideally suited for the application of this method. However, we have only studied PNC so far. This module in the DIRAC software for relativstic molecular calculations provides a convenient framework for the implementation of relativistic CC methods employing double group and permutation symmetry very efficiently. In the near future we therefore target the implementation of Linear Response CC for the calculation of excitation energies and second-order molecular properties such as NMR parameters
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Puglisi, Alessandra. "Ab-initio study of x-ray spectroscopy of molecular ions." Thesis, Paris 6, 2017. http://www.theses.fr/2017PA066257/document.

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La signature spectroscopique des ions moléculaires est fondamentale pour l'étude et la caractérisation de plasma en astrophysique et en laboratoire. Différentes techniques peuvent être utilisées pour caractériser ces plasmas parmi lesquelles la spectroscopie de photoélectrons induits par rayons X et la photo-absorption X. L'objectif de cette thèse est la simulation des spectres de photo-absorption au seuil L (2p) des ions moléculaires de silicium SiHn+ (n= 1, 2, 3) et au seuil K (1s) des ions moléculaires de l'oxygène OHn+ (n=1, 2) et du carbone CHn+ (n= 1, 2) produits lors d'une décharge plasma. Nous avons développé différents protocoles numériques permettant de calculer les spectres d'absorption aux seuils K et L en combinant des méthodes de structures électroniques et de propagation de paquet d'ondes. Les optimisations de géométrie et le calcul des seuils d'ionisation (IP) sont obtenus en utilisant la théorie de la fonctionnelle de la densité (DFT). Les effets de relaxation électronique due à la formation d'un trou en couche interne sont pris en compte au niveau SCF (convergence de la fonction d'onde électronique à N-1 électrons). Les surfaces d'énergie potentielle (PES) et les moments de transition dipolaires sont calculés à un niveau Post-HF (Interaction de configurations, CI). L'introduction explicite du couplage spin-orbite à l'aide de l'opérateur Breit-Pauli est utilisée pour l'étude du processus d'excitation au seuil L du silicium. Les spectres théoriques calculés pour les différentes molécules étudiées présentent un accord raisonnable avec les mesures expérimentales. La présence d'états électroniques métastables produits lors de la décharge plasma est discutée
Molecular ions cover important roles in study and characterization of astrophysical and laboratory plasma. To this purposes, different spectroscopic techniques are used among which we found the X-ray photoelectron spectroscopy and the X-ray photoabsorption spectroscopy. This PhD work is focused on the calculation of X-ray photoabsorption spectra of molecular ions of silicon, carbon and oxygen XHn+ (X= Si, C, O; n= 1, 2, 3). The former is excited on the L (2p) shell while the others on the K (1s) shell produced in plasma discharged. We developed numerical protocols which permits to compute with reasonable precision the K and L-shell photoabsorption spectra combining electronic structure and nuclear wavepacket propagation methods. The optimization of the geometries and the calculation of the ionization potentials (IP) are carried out using the density functional theory (DFT). The relaxation effects due to the core hole creation are taken into account at the self-consistent field (SCF) level. The potential energy surfaces (PES) and the dipole moment transitions are computed at the post Hartree-Fock (configuration interaction, CI) level. The spin-orbit coupling effect are explicitly taken into account through the Breit-Pauli operator. The theoretical results have been compared with the experimental data and they allow the interpretation of the experimental bands
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Massasso, Giovanni. "Entrapment of mobile radioactive elements with coordination polymers and supported nanoparticles." Thesis, Montpellier 2, 2014. http://www.theses.fr/2014MON20172/document.

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La production d'énergie nucléaire nécessite des systèmes avancés pour améliorer les procédures de stockage et de confinement des déchets radioactifs. Par ailleurs, la capture d'éléments radioactifs mobiles dans les effluents des centrales nucléaires demande une amélioration de la capacité et de la sélectivité. L'iode 129-I est un des produits les plus critiques à confiner et il est produit pendant les procédés de recyclage des déchets nucléaires. Dans ce travail de thèse, la classe de matériaux moléculaires, dénommée structures de type Hofmann, a été étudiée en tant que matériaux massifs et nanoparticules supportées pour la capture sélective de l'iode moléculaire. En premier lieu, les matériaux M'(L)[M''(CN)4] ont été précipités sous la forme de poudres microcristallines. L'insertion d'iode dans le réseau des matériaux massifs a été effectuée par différents protocoles: 1) adsorption d'iode dans des solutions de cyclohexane à température ambiante; 2) adsorption d'iode en phase gazeuse à 80 °C; 3) adsorption de vapeurs d'iode en phase gazeuse à 80 °C et en présence de vapeurs d'eau. Les différents protocoles pour l'insertion d'iode n'ont pas influencé la nature de l'iode confiné. Pour la capture en solution, les structures NiII(pz)[NiII(CN)4], NiII(pz)[PdII(CN)4] et CoII(pz)[NiII(CN)4] ont montré une capacité d'une molécule d'iode par unité de maille. L'iode confiné est physisorbé en tant qu'iode moléculaire en interaction avec le réseau. Les modélisations GCMC ont confirmé la capacité maximale et ils ont indiqué que l'iode interagit avec la pyrazine et avec les cyanures. Sur la base des données expérimentales, la modulation des métaux dans le réseau a montré une légère différence dans la force d'interaction entre l'iode et le réseau et une adaptation de la maille spécifique pour chaque composition. Une complète régénération du réseau a été possible, puisque l'iode était complètement désorbé avant la décomposition du réseau. Pour le réseau NiII(pz)[PtII(CN)4], on a observé un mécanisme différent de capture puisque ce réseau contenant Pt a réagi avec l'iode en donnant le complexe de coordination NiII(pz)[PtII/IV(CN)4].I-. La formation de ce type de complexe était déjà observée dans la littérature par Ohtani et al. lesquels avaient préparé le complexe via une synthèse in-situ. Ensuite, le changement du ligand organique pyrazine avec d'autres ligands plus longs, c'est-à-dire la 4,4'-bipyridine (bpy) ou 4,4'-azopyridine (azpy), pour avoir des cages plus grandes a montré une diminution de la capacité maximale de capture d'iode. Les données expérimentales ont suggéré que pour un confinement d'iode optimisé, le réseau doit disposer de cages avec une dimension très proche de la molécule d'iode (0.5 nm). Après l'étude des matériaux massifs, nous avons considéré la préparation de nanoparticules supportées de NiII(pz)[NiII(CN)4] pour la capture d'iode. Nous avons obtenu les nanoparticules via un procédé étape par étape, par imprégnation d'une série de silices mésoporeuses greffées avec un ligand diamine, puis avec les précurseurs de NiII(pz)[NiII(CN)4]. Nous avons utilisé en tant que supports, une silice SBA-15 modifiée et des billes de verre poreux pour obtenir respectivement les nanocomposites Sil@NP and Glass@NP. Par microscopie électronique à transmission, nous avons détecté pour Sil@NP des nanoparticules de diamètre moyen 2.8 nm. L'adsorption d'iode dans les nanoparticules a été confirmée par spectroscopie FT-IR. Les traitements thermiques ont indiqué que la portion d'iode dans les nanoparticules pouvait être désorbé dans l'intervalle 150-250 °C. Nous avons pu estimer que la capacité de capture des nanoparticles était très proche de la capacité du massif NiII(pz)[NiII(CN)4]@I2
Nuclear power industry still demands further research to improve the methods for the storage and the confinement of the hazardous radioactive wastes coming from the fission of radionuclide 235U. The volatile radioactive 129I (half-life time 15x107 years) is one of the most critical products coming from the reprocessing plants in the fuel-closed cycles. In the present thesis the family of coordination solid networks, known as Hofmann-type structures, was studied in the form as both bulk and supported nanoparticles for the selective entrapment of the molecular iodine. This set of investigated materials exhibited a general formula M'(L)[M''(CN)4] where M' = NiII or CoII; L = pyrazine, 4,4'-bipyridine, 4,4'-azopyridine; M'' = NiII, PdII or PtII. Initially, the material NiII(pz)[NiII(CN)4] and its analogue structures were precipitated as microcrystalline bulky compounds and fully characterized. The insertion of the iodine in the bulky host structures was performed with different methods: 1) adsorption of iodine in solutions of cyclohexane at room temperature; 2) adsorption of iodine vapours at 80 °C; 3) adsorption of iodine vapours at 80 °C in presence of water steam (for few selected materials). The different methods did not affect the nature of the confined iodine. For the entrapment in solution, results indicated that the Hofmann-type structures NiII(pz)[NiII(CN)4], NiII(pz)[PdII(CN)4] and CoII(pz)[NiII(CN)4] could host one I2 molecule per unit cell. The iodine resulted physisorbed as molecular iodine in interaction with the host structure. GCMC simulations confirmed the maximal capacities and indicated that iodine could interact with both the pyrazine and the coordinated cyanides. Experimentally, however, the modulation of the metals showed a slightly different strength of interaction I2-lattice bringing to a different lattice adaptation. The materials also could be fully regenerated since the complete desorption of iodine occurred before the decomposition of the host structure. Reiterated adsorption-desorption steps (3 cycles) on the networks NiII(pz)[NiII(CN)4] and NiII(pz)[PdII(CN)4] indicated an excellent structural resistance to cycling and a maintained high capacity. A different mechanism of confinement was detected for the structure NiII(pz)[PtII(CN)4] which reacted with iodine giving complex NiII(pz)[PtII/IV(CN)4].I-. Finally, the modulation of the organic ligand L indicated that the replacement of the ligand pyrazine with longer ligands, to obtain larger pores, had a detrimental effect on the maximal iodine loading due to a weaker confinement. After the study of the bulk materials, we considered the preparation of supported nanoparticles of NiII(pz)[NiII(CN)4] for the entrapment of iodine. The nanoparticles were obtained by a step-by-step method, impregnating a set of diammine-grafted mesoporous silicas with the precursors of NiII(pz)[NiII(CN)4]. We detected nanoparticles with mean size 2.8 nm by transmission electronic microscopy. The insertion of iodine in the nanoparticles was confirmed by FT-IR. Thermal treatments indicated that the portion of iodine inside the nanoparticles could be reversibly desorbed in the range 150-250 °C and reintroduced in a cyclic process. It was estimated that the amount of physisorbed iodine in the NPs, with respect to the amount of deposited NPs matched with the maximal capacity NiII(pz)[NiII(CN)4]@I2
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Amaouch, Mohamed. "Applications des approches topologiques ELF et QTAIM dans un contexte quasirelativiste à 2 composantes." Thesis, Paris 6, 2016. http://www.theses.fr/2016PA066496/document.

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Cette thèse traite de l'application des approches topologiques de la liaison chimique à des systèmes contenant des éléments lourds sujets aux effets relativistes, notamment ceux dépendant du spin. Elle présente deux volets principaux : (i) l'évaluation des effets du couplage spin-orbite (SO) sur la structure électronique à l'aide d'une analyse combinée des propriétés de la fonction ELF et de l'approche QTAIM en deux composantes et (ii) la rationalisation des distorsions structurales pour des molécules impliquant des éléments lourds et le rôle du couplage SO dans ces distorsions. Nous avons pu mettre en évidence différentes situations pour lesquelles le couplage SO peut avoir une influence très importante, modérée ou négligeable. Un résultat important de ce travail démontre la dépendance du couplage SO à son environnement chimique. Pour le second volet, nous avons élaboré une approche qui a consisté à établir une corrélation entre les interactions électrostatiques locales entre régions liantes et non liantes (bassins ELF et QTAIM) et la géométrie moléculaire du système dans l'esprit des modèles VSEPR et du Ligand Close Packing (LCP). Cette approche a notamment mis en évidence la connexion entre la structure moléculaire et les répulsions des paires non-liantes de l'atome central avec leur environnement
This thesis deals with the aplication of topological approaches of the chemical bonding by means of analysing properties of density-based functions like Electron Localization Function (ELF) and the Quantum Theory of Atoms in Molecumes (QTAIM) to systems involving heavy elements such as 6p elements or actinides . It is divided into two main parts: (i) the evaluation of the spin-orbit coupling (SOC) effects on the electronic structure by means of combination of the QTAIM and ELF topological analyses in the field of quasirelativistic quantum calculations, and (ii) the rationalization of structural distorsions on molecules containing heavy atoms, and the role of the SOC on these distorsions. We were able to emphasize different situations for which SOC has strong, moderate or tiny influence on the chemical bonding, depending on the chemical environnement on which the heavy element is involved. In the second part of this thesis we tested our approach consisting of ELF/QTAIM interbasin repulsion energy analysis in connection with the molecular geometry of the system, in the spirit of the VSEPR and LCP models
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Sun, Bo. "Understanding and Modifying TiO2 for Aqueous Organic Photodegradation." Cincinnati, Ohio : University of Cincinnati, 2005. http://www.ohiolink.edu/etd/view.cgi?acc%5Fnum=ucin112361662.

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Thesis (Ph. D.)--University of Cincinnati, 2005.
Title from electronic thesis title page (viewed Apr. 12, 2006). Includes abstract. Keywords: band structure; charge separation; 4-chlorophenol; CrO3; deactivation; Degussa P25; Electrospinning; environment decontamination.; Fibers; MCM-41; MCM-48; Mesoporous Molecular Sieves; oxidation state; photocatalysis; platinum; quantum efficiency; reactivation; reduction; SBA-15; surface modification; synergism; synergy; TiO2; titania; Titanium Dioxide; total carbon removal.; total organic carbon; TPR; Transition metals; visible light; UV-light; UV-Visible. Includes bibliographical references.
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Kadi, Malin. "Ultrafast Photo-induced Reaction Dynamics of Small Molecules." Doctoral thesis, Uppsala University, Department of Physical Chemistry, 2003. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-3597.

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The main focus of this thesis is the investigation of the dissociation dynamics of aryl halides using femtosecond pump-probe spectroscopy. In the monohalogenated aryl halides, iodo-, bromo- and chlorobenzene, the rate of dissociation following excitation at 266 nm in the gas phase increased with increasing mass of the halogen atom. This process was assigned to predissociation of the initially excited singlet (π, π*) state via a repulsive triplet (n, σ*) state due to spin-orbit interaction. In addition to the predissociative mechanism, a direct dissociation channel was observed in iodobenzene. The rate of the predissociation in bromobenzene was found to be faster in the condensed phase than in the gas phase, which can be explained by solvent-induced symmetry perturbations. Ab initio calculations of the potential energy surfaces of the ground state and several low lying excited states in bromobenzene have been performed in order to verify the suggested mechanism. Substituting one of the hydrogen atoms in bromobenzene affected the predissociation rate significantly. In o-, m- and p-dibromobenzene the predissociation rate increased with decreasing distance between the bromine atoms in accordance with an increased spin-orbit interaction introduced by the bromine substituent. The fastest predissociation rate was observed in 1,3,5-tribromobenzene. With chlorine and fluorine substitution, inductive and conjugative effects were found to be of importance. In the o- and m-isomers of the dihalogenated aryl halides, an additional faster dissociation channel was observed. Guided by ab initio calculations of the potential energy surfaces in the dibromobenzene isomers, we ascribed the fast dissociation pathway to predissociation of an initially excited triplet state. Upon methyl group substitution in bromobenzene, the decreased lifetime of the initially excited state was attributed to an incresaed density of coupled states.

Another system which has been studied in the condensed phase is diiodomethane. Using Car-Parrinello molecular dynamics simulations we observed a prompt dissociation and subsequent recombination to the isomer, iso-diiodomethane, in acetonitrile solution.

Vibrational wavepacket dynamics in the C (1Σ+) state of NaK were studied using a direct ionization probing scheme. A simple analytical expression for the pump-probe signal was developed in order to see what factors that govern direct ionization of the vibrational wavepacket. Our experimental data was consistent with a photoionization transition dipole moment that varies with internuclear distance.

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Books on the topic "Molecular decontamination on orbit"

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Elschner, Mandy C. BSL3 and BSL4 agents: Epidemiology, microbiology, and practical guidelines. Weinheim: Wiley-Blackwell, 2012.

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D, DeFrees, and Ames Research Center, eds. Exobiology in earth orbit: The results of science workshops held at NASA Ames Research Center. Washington, DC: National Aeronautics and Space Administration, Office of Management, Scientific and Technical Information Division, 1989.

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D, DeFrees, and Ames Research Center, eds. Exobiology in earth orbit: The results of science workshops held at NASA Ames Research Center. Washington, DC: National Aeronautics and Space Administration, Office of Management, Scientific and Technical Information Division, 1989.

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Dyall, Kenneth G., and Knut Faegri. Introduction to Relativistic Quantum Chemistry. Oxford University Press, 2007. http://dx.doi.org/10.1093/oso/9780195140866.001.0001.

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This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity.
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Book chapters on the topic "Molecular decontamination on orbit"

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Zhang, Xinhai, Saied Mirshahidi, and Chien-Shing Chen. "Decontamination of Biobank Facilities." In Methods in Molecular Biology, 227–41. New York, NY: Springer New York, 2018. http://dx.doi.org/10.1007/978-1-4939-8935-5_20.

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Liu, Shu Tang, and Li Zhang. "Surface Chaos Behavior of Molecular Orbit." In Surface Chaos and Its Applications, 293–98. Singapore: Springer Singapore, 2022. http://dx.doi.org/10.1007/978-981-16-8229-2_16.

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Glueck, Michael, and Kristjan Plaetzer. "Determination of the Efficiency of Photodynamic Decontamination of Food." In Methods in Molecular Biology, 691–99. New York, NY: Springer US, 2022. http://dx.doi.org/10.1007/978-1-0716-2099-1_36.

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Grusch, Michael, Annemarie Losert, Andreas Lackner, Alev Deli, Irene Herbacek, and Klaus Holzmann. "Microscopic Analysis of Adenoviral Decontamination Using GFP Adenovirus with Comparable Sensitivity to Flow Cytometry." In Methods in Molecular Biology, 125–35. Totowa, NJ: Humana Press, 2009. http://dx.doi.org/10.1007/978-1-59745-559-6_8.

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Chibeu, Andrew, and S. Balamurugan. "Application of a Virucidal Agent to Avoid Overestimation of Phage Kill During Phage Decontamination Assays on Ready-to-Eat Meats." In Methods in Molecular Biology, 97–105. New York, NY: Springer New York, 2017. http://dx.doi.org/10.1007/978-1-4939-7343-9_8.

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Debouzy, J. C., F. Fauvelle, A. Gadelle, B. Perly, and C. Baudin. "NMR Study of Per(3,6-Anhydro) α Cyclodextrin as a Potential Agent for the Biological Decontamination of Lead as Evidenced by NMR Spectroscopy." In Molecular Recognition and Inclusion, 309–12. Dordrecht: Springer Netherlands, 1998. http://dx.doi.org/10.1007/978-94-011-5288-4_46.

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Bollag, Jean-Marc. "Decontamination of Soils through Immobilization of Anthropogenic Organics by Biotic and Abiotic Catalysts." In Molecular Environmental Soil Science at the Interfaces in the Earth’s Critical Zone, 182–83. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-642-05297-2_54.

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Young, Philip, Emilie J. Siochi, and Wayne S. Slemp. "Molecular-Level Response of Selected Polymeric Materials to the Low Earth Orbit Environment." In ACS Symposium Series, 264–92. Washington, DC: American Chemical Society, 1996. http://dx.doi.org/10.1021/bk-1996-0620.ch021.

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Fedorov, D. G., M. W. Schmidt, S. Koseki, and M. S. Gordon. "SPIN ORBIT COUPLING METHODS AND APPLICATIONS TO CHEMISTRY." In Recent Advances in Relativistic Molecular Theory, 107–36. WORLD SCIENTIFIC, 2004. http://dx.doi.org/10.1142/9789812794901_0004.

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Greene, Chris H., and Mireille Aymar. "Spin-orbit effects in the heavy alkaline-earth atoms." In Molecular Applications of Quantum Defect Theory, 421–38. Routledge, 2019. http://dx.doi.org/10.1201/9780203746608-25.

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Conference papers on the topic "Molecular decontamination on orbit"

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Sentis, Marc L., Philippe C. Delaporte, Wladimir Marine, and Olivier P. Uteza. "Excimer laser decontamination." In International Conference on Atomic and Molecular Pulsed Lasers III, edited by Victor F. Tarasenko, Georgy V. Mayer, and Gueorgii G. Petrash. SPIE, 2000. http://dx.doi.org/10.1117/12.383456.

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Alred, John M., Bradley D. Moore, Sara Susca, Konstantin I. Penanen, Valentina Ricchiuti, Jennifer M. Rocca, and Carlos E. Soares. "Designing a Decontamination Solution for the Low-Earth-Orbit, Cryogenic SPHEREx Mission." In 2021 IEEE Aerospace Conference. IEEE, 2021. http://dx.doi.org/10.1109/aero50100.2021.9438321.

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Kambara, Hisanori, Arnaud Favre, Magali Davenet, and Dan Rodier. "Airborne molecular contamination detection method for photomasks and ultra purging decontamination." In Photomask and NGL Mask Technology XVI, edited by Kunihiro Hosono. SPIE, 2009. http://dx.doi.org/10.1117/12.824293.

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Lolur, Phalgun, Silver Nyambo, Scott Reid, and Richard Dawes. "MODELING SPIN-ORBIT COUPLING IN THE HALOCARBENES." In 70th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2015. http://dx.doi.org/10.15278/isms.2015.fc08.

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Rantanen, Raymond, and Tim Gordon. "On-orbit transport of molecular and particulate contaminants." In SPIE's 1996 International Symposium on Optical Science, Engineering, and Instrumentation, edited by A. Peter M. Glassford, Robert P. Breault, and Stephen M. Pompea. SPIE, 1996. http://dx.doi.org/10.1117/12.258302.

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Cao, Wenjin, Dong-Sheng Yang, Lu Wu, and Yuchen Zhang. "THRESHOLD IONIZATION AND SPIN-ORBIT COUPLING OF CERIUM MONOXIDE." In 72nd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2017. http://dx.doi.org/10.15278/isms.2017.wk06.

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Kocheril, G., Lai-Sheng Wang, Ling Cheung, and Joseph Czekner. "SPIN-ORBIT STATE-SELECTIVE AUTODETACHMENT OF VIBRATIONALLY EXCITED CCP−." In 73rd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2018. http://dx.doi.org/10.15278/isms.2018.te03.

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Sanders, Jr., Jack T. "Molecular contamination of an EUV instrument in geosynchronous orbit." In Optical Science and Technology, the SPIE 49th Annual Meeting, edited by Philip T. C. Chen, John C. Fleming, and Michael G. Dittman. SPIE, 2004. http://dx.doi.org/10.1117/12.555901.

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Jacovella, Ugo, Frederic Merkt, Hansjürg Schmutz, and Josef Agner. "INFRARED SPECTROSCOPY OF IONS IN SELECTED ROTATIONAL AND SPIN-ORBIT STATES." In 71st International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2016. http://dx.doi.org/10.15278/isms.2016.wi06.

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Cheng, Lan. "AB INITIO CALCULATIONS OF SPIN-ORBIT COUPLING FOR HEAVY-METAL CONTAINING RADICALS." In 71st International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2016. http://dx.doi.org/10.15278/isms.2016.we07.

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