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  • Electronic structure and strongly correlated systems  (11)
  • Ab initio calculation
  • membrane-attached biofilms
  • 1
    ISSN: 1432-2234
    Keywords: Key words: DCMU ; Diuron ; Conformational analysis ; Solvent effect ; Ab initio calculation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. In the present work, the conformational equilibrium for the herbicide diuron (DCMU) has been investigated using high level ab initio calculations. The solvent effect was included through two different continuum models: (1) the real cavity IPCM method and (2) the standard dipole Onsager model SCRF. The effect due to solute-solvent hydrogen-bond interactions was analyzed considering a hybrid discreet-continuum model. At the Hartree-Fock level, the gas phase results showed that only the trans forms (A and B) are present in the equilibrium mixture, with the relative concentrations found to be 33% (A) and 67% (B) (HF/6-311+G**//6-31G**). When the electronic correlation effect is included (MP2/6-31G*//HF/6-31G*), a relative stabilization of the cis forms was observed, with the conformational distribution calculated as 38% (A), 50% (B), 6% (C) and 6% (D). The trans conformations were found to be completely planar, which has been considered to be a prerequisite for the herbicide binding. In water solution, the trans conformation A should be the most abundant conformer, the IPCM and SCRF values being ca. 100% and ca. 85% respectively. The IPCM calculations with the isodensity level set to 0.0005 present a conformational distribution close to that obtained from the hybrid model [92% (A) and 8% (B)], which has been considered our best solvent approach. Regarding the biological action of urea-type herbicides, the results presented here are important, because some QSAR studies have suggested that the partition coefficient is related to the herbicide activity, so the conformational equilibrium may play a role in the biological action.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 47 (1995), S. 90-95 
    ISSN: 0006-3592
    Keywords: membrane-attached biofilms ; extractive membrane bioreactor (EMB) ; (toxic) volatile organic compounds (VOC) ; aerobic biodegradation of dichloroethane ; optimal biofilm thickness ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: This article reports a study of the performance of membrane-attached biofilms grown in a single tube extractive membrane bioreactor (STEMS) used for the treatment of a synthetic wastewater containing a toxic VOC (1,2-dichloroethane [DCE]). Mass balances show that complete mineralization of DCE was achieved, and that the biofilms were effective in reducing air stripping to negligible levels. Experimental results are presented showing the evolution over time of biofilm thickness and its influence on the flux of DCE across the membrane. It has been found that a trade-off exists between the positive influence of biofilms in reducing air-stripping of DCE, and the negative influence of biofilms in reducing DCE flux across the membrane. These considerations lead to an optimal biofilm thickness in the region of 200 to 400 μm being recommended for this system. © 1995 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 52 (1996), S. 373-386 
    ISSN: 0006-3592
    Keywords: membrane-attached biofilms ; modeling ; extractive membrane bioreactor ; toxic VOC ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: This article presents a mathematical model of membrane-attached biofilm (MAB) behavior in a single-tube extractive membrane bioreactor (STEMB). MABs can be used for treatment of wastewaters containing VOCs, treatment of saline wastewaters, and nitrification processes. Extractive membrane bioreactors (EMBs) are employed to prevent the direct contact between a toxic volatile pollutant and the aerated gas by allowing counterdiffusion of substrates; i.e., pollutant diffuses from the tube side into the biofilm, whereas oxygen diffuses from the shell side into the biofilm. This reduces the air stripping problems usually found in conventional bioreactors. In this study, the biodegradation of a toxic VOC (1,2-dichloroethane, DCE) present in a synthetic wastewater has been investigated. An unstructured model is used to describe cell growth and cell decay in the MAB. The model has been verified by comparing model predicted trends with experimental data collected over 5 to 20-day periods, and has subsequently been used to model steady states in biofilm behavior over longer time scales. The model is capable of predicting the correct trends in system variables such as biofilm thickness, DCE flux across the membrane, carbon dioxide evolution, and suspended biomass. Steady states (constant biofilm thickness and DCE flux) are predicted, and factors that affect these steady states, i.e., cell endogeneous decay rate, and biofilm attrition, are investigated. Biofilm attrition does not have a great influence on biofilm behavior at low values of detachment coefficient close to those typically reported in the literature. Steady-state biofilm thickness is found to be an important variable; a thin biofilm results in a high DCE flux across the membrane, but with the penalty of a high loss of DCE via air stripping. The optimal biofilm thickness at steady state can be determined by trading off the decrease in air stripping (desirable) and the decrease in DCE flux (undesirable) which occur simultaneously as the thickness increases. © 1996 John Wiley & Sons, Inc.
    Additional Material: 9 Ill.
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  • 4
    Publication Date: 2012-03-27
    Description: Author(s): Rubem Mondaini, K. Bouadim, Thereza Paiva, and Raimundo R. dos Santos We have examined the behavior of the compressibility, the dc conductivity, the single-particle gap, and the Drude weight as probes of the density-driven metal-insulator transition in the Hubbard model on a square lattice. These quantities have been obtained through determinantal quantum Monte Carlo ... [Phys. Rev. B 85, 125127] Published Mon Mar 26, 2012
    Keywords: Electronic structure and strongly correlated systems
    Print ISSN: 1098-0121
    Electronic ISSN: 1095-3795
    Topics: Physics
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  • 5
    Publication Date: 2011-08-16
    Description: Author(s): P. R. Bertussi, M. B. Silva Neto, T. G. Rappoport, A. L. Malvezzi, and R. R. dos Santos We have used the density-matrix renormalization group method to study the ground-state properties of the symmetric periodic Anderson model in one dimension. We have considered lattices with up to N s =50 sites, and electron densities ranging from quarter to half filling. Through the calculation of ene... [Phys. Rev. B 84, 075156] Published Mon Aug 15, 2011
    Keywords: Electronic structure and strongly correlated systems
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  • 6
    Publication Date: 2016-03-15
    Description: Author(s): Hung T. Dang, Manuel dos Santos Dias, Ansgar Liebsch, and Samir Lounis We present a theoretical study for the scanning tunneling microscopy (STM) spectra of surface-supported magnetic nanostructures, incorporating strong correlation effects. As concrete examples, we study Co and Mn adatoms on the Cu(111) surface, which are expected to represent the opposite limits of K… [Phys. Rev. B 93, 115123] Published Mon Mar 14, 2016
    Keywords: Electronic structure and strongly correlated systems
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  • 7
    Publication Date: 2016-10-25
    Description: Author(s): Z.-Y. Li, X. Li, J.-G. Cheng, L. G. Marshall, X.-Y. Li, A. M. dos Santos, W.-G. Yang, J. J. Wu, J.-F. Lin, G. Henkelman, T. Okada, Y. Uwatoko, H. B. Cao, H. D. Zhou, J. B. Goodenough, and J.-S. Zhou All single-valent oxide spinels are insulators. The relatively small activation energy in the temperature dependence of resistivity in vanadate spinels led to the speculation that the spinels are near the crossover from localized to itinerant electronic behavior, and the crossover could be achieved … [Phys. Rev. B 94, 165159] Published Mon Oct 24, 2016
    Keywords: Electronic structure and strongly correlated systems
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  • 8
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    American Physical Society (APS)
    Publication Date: 2018-07-17
    Description: Author(s): Juba Bouaziz, Manuel dos Santos Dias, Julen Ibañez-Azpiroz, and Samir Lounis We investigate in-gap states emerging when a single 3 d transition metal impurity is embedded in topological insulators ( Bi 2 Te 3 and Bi 2 Se 3 ). We use a combined approach relying on first-principles calculations and an Anderson impurity model. By computing the local density of states of Cr, Mn, Fe, and ... [Phys. Rev. B 98, 035119] Published Mon Jul 16, 2018
    Keywords: Electronic structure and strongly correlated systems
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  • 9
    Publication Date: 2014-05-10
    Description: Author(s): L. Fernandes dos Santos, B. G. Barbosa, G. M. Gusev, J. Ludwig, D. Smirnov, A. K. Bakarov, and Yu. A. Pusep Magnetophotoluminescence and magnetotransport were studied in a GaAs/AlGaAs triple quantum well. Oscillations of the photoluminescence intensity observed in tilted magnetic fields were found to correspond to the interlayer tunneling quantum Hall gap collapses detected in magnetoresistance measuremen... [Phys. Rev. B 89, 195113] Published Fri May 09, 2014
    Keywords: Electronic structure and strongly correlated systems
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  • 10
    Publication Date: 2012-12-01
    Description: Author(s): J. L. Cohn, P. Boynton, J. S. Triviño, J. Trastoy, B. D. White, C. A. M. dos Santos, and J. J. Neumeier A correlation between lattice parameters, oxygen composition, and the thermoelectric and Hall coefficients is presented for single-crystal Li 0.9 Mo 6 O 17 , a quasi-one-dimensional (Q1D) metallic compound. The possibility that this compound is a compensated metal is discussed in light of a substantial va... [Phys. Rev. B 86, 195143] Published Fri Nov 30, 2012
    Keywords: Electronic structure and strongly correlated systems
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