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  • Statistical Physics  (8)
  • 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: 2013-09-12
    Description: Author(s): Matheus Girotto, Alexandre P. dos Santos, and Yan Levin We study a model of interacting vortices in a type II superconductor. In the weak coupling limit, we constructed a mean-field theory which allows us to accurately calculate the vortex density distribution inside a confining potential. In the strong coupling limit, the correlations between the partic... [Phys. Rev. E 88, 032118] Published Wed Sep 11, 2013
    Keywords: Statistical Physics
    Print ISSN: 1539-3755
    Electronic ISSN: 1550-2376
    Topics: Physics
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  • 5
    Publication Date: 2014-08-29
    Description: Author(s): Matheus Girotto, Alexandre P. dos Santos, Renato Pakter, and Yan Levin We argue that contrary to recent suggestions, nonextensive statistical mechanics has no relevance for inhomogeneous systems of particles interacting by short-range potentials. We show that these systems are perfectly well described by the usual Boltzmann-Gibbs statistical mechanics. [Phys. Rev. E 90, 026102] Published Thu Aug 28, 2014
    Keywords: Statistical Physics
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    Electronic ISSN: 1550-2376
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  • 6
    Publication Date: 2016-05-03
    Description: Author(s): C. I. N. Sampaio Filho, T. B. dos Santos, A. A. Moreira, F. G. B. Moreira, and J. S. Andrade, Jr. We study through Monte Carlo simulations and finite-size scaling analysis the nonequilibrium phase transitions of the majority-vote model taking place on spatially embedded networks. These structures are built from an underlying regular lattice over which directed long-range connections are randomly… [Phys. Rev. E 93, 052101] Published Mon May 02, 2016
    Keywords: Statistical Physics
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  • 7
    Publication Date: 2018-12-07
    Description: Author(s): C. I. N. Sampaio Filho, T. B. dos Santos, N. A. M. Araújo, H. A. Carmona, A. A. Moreira, and J. S. Andrade, Jr. We performed Monte Carlo simulations of the symbiotic contact process on different spatial dimensions ( d ). On the complete and random graphs (infinite dimension), we observe hysteresis cycles and bistable regions, what is consistent with the discontinuous absorbing-state phase transition predicted b... [Phys. Rev. E 98, 062108] Published Thu Dec 06, 2018
    Keywords: Statistical Physics
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  • 8
    Publication Date: 2017-09-02
    Description: Author(s): G. Z. dos Santos Lima, G. Corso, M. A. Correa, R. L. Sommer, P. Ch. Ivanov, and F. Bohn Barkhausen effect in ferromagnetic materials provides an excellent area for investigating scaling phenomena found in disordered systems exhibiting crackling noise. The critical dynamics is characterized by random pulses or avalanches with scale-invariant properties, power-law distributions, and univ... [Phys. Rev. E 96, 022159] Published Thu Aug 31, 2017
    Keywords: Statistical Physics
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  • 9
    Publication Date: 2017-11-07
    Description: Author(s): M. A. F. dos Santos and E. K. Lenzi We use the H theorem to establish the entropy and the entropic additivity law for a system composed of subsystems, with the dynamics governed by the Klein-Kramers equations, by considering relations among the dynamics of these subsystems and their entropies. We start considering the subsystems gover... [Phys. Rev. E 96, 052109] Published Mon Nov 06, 2017
    Keywords: Statistical Physics
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  • 10
    Publication Date: 2013-08-27
    Description: Author(s): I. N. de Oliveira, T. B. dos Santos, F. A. B. F. de Moura, M. L. Lyra, and M. Serva We show that the ideal Boson gas displays a finite-temperature Bose-Einstein condensation transition in the complex Apollonian network exhibiting scale-free, small-world, and hierarchical properties. The single-particle tight-binding Hamiltonian with properly rescaled hopping amplitudes has a fracta... [Phys. Rev. E 88, 022139] Published Mon Aug 26, 2013
    Keywords: Statistical Physics
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