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Positron energy Levels in Cd-Based semiconductors

Communications in Theoretical Physics 2013年第6期59卷 756-762页

作者： B.Abbar s.Mécabih s.Amari N.Benosman B.Bouhafs laboratoire de modélisation et de simulation en sciences des département de physique université djillali liabès

Using the full potential linearized augmented plane wave FP-LAPW method within local density ap-proximation LdA, we have studied positron diffusion and surface emission in Cd-based semiconductors. This requires the calculation of electron and positron band structures. In the absence of experimental and theoretical data for CdX (X=s,se,Te) we have treated the si, which has been studied by several authors, as a test case. Predictive results on positron effective masses, deformation potentials, positron work functions, diffusion constants and positron mobilities are presented for CdX (X=s, se, Te). Our calculated data for si are compared with experimental and recent theoretical results.

关键词： dFT FP-LAPW semiconductors positron diffusion

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A tunable diode laser absorption spectrometer for formaldehyde atmospheric measurements validated by simulation chamber instrumentation

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Journal of environmental sciences 2012年第1期24卷 22-33页

作者： V.Catoire F.Bernard Y.Mbarki A.Mellouki G.Eyglunent V.daёle C.Robert laboratoire de physique et Chimie de l'environnement et de l'Espace (LPC2E) CNRS-Universit d'Orlans (UMR 6115)Observatoire des Sciences de l'Univers en rgion Centre (OSUC)3A Avenue de la Recherche Scientifique45071 Orlans Cedex 2France Institut de Combustion ArothermiqueRactivit et Environnement (ICARE)CNRS (UPR 3021)Observatoire des Sciences de l'Univers en rgion Centre (OSUC)1C Avenue de la Recherche Scientifique45071 Orlans Cedex 2France

A tunable diode laser absorption spectrometer （TdLAs） for formaldehyde atmospheric measurements has been set up and validated through comparison experiments with a Fourier transform infrared spectrometer （FT-IR） in a simulation *** was generated in situ in the chamber from reaction of ethene with *** HCHO ro-vibrational line intensities （at 2909.71,2912.09 and 2914.46 cm-1） possibly used by TdLAs were calibrated by FT-IR spectra simultaneously recorded in the 1600–3200 cm-1 domain during ethene ozonolysis,enabling the on-line deduction of the varying concentration for HCHO in *** experimental line intensities values inferred confirmed the calculated ones from the updated HITRAN *** addition,the feasibility of stratospheric in situ HCHO measurements using the 2912.09 cm-1 line was *** TdLAs performances were also assessed,leading to a 2σ detection limit of 88 ppt in volume mixing ratio with a response time of 60 sec at 30 Torr and 294 K for 112 m optical *** part of this work,the room-temperature rate constant of this reaction and the HCHO formation yield were found to be in excellent agreement with the compiled literature data.

关键词： formaldehyde ethene ozonolysis in situ measurements stratosphere simulation chamber TdLAs FT-IR

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Molecular simulation of Ion Transport at the Water/Vapor Interface

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Open Journal of Physical Chemistry 2012年第3期2卷 147-155页

作者： Jalal dweik Mahmoud srour Khaled Karaky Marwan Kobeissi Wissam Joumaa Khalil Abou-saleh département de physique et Chimie Faculté des Sciences Université Libanaise Nabatieh Liban Institut Européen des Membranes CNRS UMR 5635 Université Montpellier II ENSCM Montpellier France laboratoire de Physiotoxcicité environnementale EdsT017 Faculté des Sciences Université Libanaise Nabatieh Liban

Molecular dynamics was used to quantify the role of the size, charge and polarisability of F–, Cl–, Br–, I– and Na+ ions in their distribution in the water/vapour interface system. Our results show that the larger polarizable anions I– and Br– is attracted to the surface which is traced back to surface-modified ion hydration, while the F– was repelled from the interface and the Cl– occupied the total volume of the water slab. Moreover, by artificially increasing the ions charge, anions were localized to the center of the water slab. These results demonstrate that the effect of polarizability cannot be neglected in the transport mechanism.

关键词： Molecular dynamics Ions Interface Interaction potentials solvation Polarization

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simulation and Evaluation of dust Emission with Polair3d-sIREAM model over West Africa Focused on Ouagadougou (Burkina Faso)

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Journal of environmental Protection 2019年第1期10卷 80-102页

作者： Bernard Nana Oumar sanogo Issoufou Ouarma Antoine Béré Jean Koulidiati laboratoire de physique et de Chimie de l’environnement (LPCE) Université Ouaga I Professeur Joseph KI-ZERBO Ouagadougou Burkina Faso Institut des sciences (Ids) Ouagadougou Burkina Faso Institut de Recherche en sciences Appliquées et Technologies Centre National de la Recherche Scientifique et Technologique Ouagadougou Burkina Faso

The study of air pollution is recent in West Africa. There is a lack of data on air pollution. However, some studies conducted in West Africa show that air quality is a concern. Population growth and massive vehicles imports are contributing to the deterioration of this air quality. In this work, we present the modelling of desert aerosols using a CTM Polair3d-sIREAM. The objective is to evaluate the ability of Polair3d-sIREAM to reproduce observations of PM10 and Aerosol Optical Thicknesses (AOT). A simulation with Polair3d-sIREAM was carried out in West Africa, focused on Ouagadougou (Burkina Faso) for 2007. The model of Marticorena and Bergametti (1995), MB95, was used to estimate desert aerosols emissions. The total emission of dust modelled is 52.2 Tg. For the evaluation of PM10, the simulated averages remained within the same orders of magnitude as the observed averages. Correlations are low in all the observation sites. The other indicators are similar to those found by schmechtig et al. (2011). Performance criteria of Boylan and Russel (2006) are met for the observation sites of Ouagadougou and Ilorin (Nigeria). For the AOTs, the correlations are significantly improved, in particular, at the sites of Ouagadougou and Ilorin. Performance criteria of Boylan are met for all observation sites. However, the performance goals are only achieved for Ouagadougou and Ilorin.

关键词： Air Pollution dust Emission modelling PM10 Aerosol Optical Thickness Polair3d-sIREAM

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