Wang, Xing-Jian; Zhu, Quan; Li, Yun-Kui; Cheng, Xue-Min; Li, Xiang-Yuan; Fu, Ke-Xiang; He, Fu-Cheng
2010-02-18
In this work, the constrained equilibrium principle is introduced and applied to the derivations of the nonequilibrium solvation free energy and solvent reorganization energy in the process of removing the hydrated electron. Within the framework of the continuum model, a modified expression of the vertical detachment energy (VDE) of a hydrated electron in water is formulated. Making use of the approximation of spherical cavity and point charge, the variation tendency of VDE accompanying the size increase of the water cluster has been inspected. Discussions comparing the present form of the VDE and the traditional one and the influence of the cavity radius in either the fixed pattern or the varying pattern on the VDE have been made.
Choto, P; Rasmussen, K; Grampp, G
2015-02-07
The large structural difference between thianthrene radical cations and their neutral parent molecules can possibly affect their electron self-exchange reactions. Before this can be investigated experimentally, it is necessary to first understand the influence of the solvent on such electron transfer reactions. To achieve this, the rate constants of the electron self-exchange reactions of the Th˙(+)/Th and MTh˙(+)/MTh (Th = thianthrene, MTh = 2,3,7,8-tetramethoxythianthrene) couples were investigated by means of ESR line broadening experiments in different solvents at 293 K. The diffusion corrected rate constants cover a range of 7.2 × 10(8)≤ket≤ 44 × 10(8) M(-1) s(-1) for Th˙(+)/Th and 2.0 × 10(8)≤ket≤ 11.6 × 10(8) M(-1) s(-1) for MTh˙(+)/MTh, respectively. The results were analysed within the framework of the Marcus Theory and the characteristic reorganization energy, λ, was determined. Both couples clearly show a solvent dynamic effect controlled by the longitudinal relaxation time τL of the solvents. However, the influence of the structural changes, in terms of λ, was smaller than expected at room temperature.
Continuum model of non-equilibrium solvation and solvent effect on ultra-fast processes
International Nuclear Information System (INIS)
Li Xiangyuan; Fu Kexiang; Zhu Quan
2006-01-01
In the past 50 years, non-equilibrium solvation theory for ultra-fast processes such as electron transfer and light absorption/emission has attracted particular interest. A great deal of research efforts was made in this area and various models which give reasonable qualitative descriptions for such as solvent reorganization energy in electron transfer and spectral shift in solution, were developed within the framework of continuous medium theory. In a series of publications by the authors, we clarified that the expression of the non-equilibrium electrostatic free energy that is at the dominant position of non-equilibrium solvation and serves as the basis of various models, however, was incorrectly formulated. In this work, the authors argue that reversible charging work integration was inappropriately applied in the past to an irreversible path linking the equilibrium or the non-equilibrium state. Because the step from the equilibrium state to the nonequilibrium state is factually thermodynamically irreversible, the conventional expression for non-equilibrium free energy that was deduced in different ways is unreasonable. Here the authors derive the non-equilibrium free energy to a quite different form according to Jackson integral formula. Such a difference throws doubts to the models including the famous Marcus two-sphere model for solvent reorganization energy of electron transfer and the Lippert-Mataga equation for spectral shift. By introducing the concept of 'spring energy' arising from medium polarizations, the energy constitution of the non-equilibrium state is highlighted. For a solute-solvent system, the authors separate the total electrostatic energy into different components: the self-energies of solute charge and polarized charge, the interaction energy between them and the 'spring energy' of the solvent polarization. With detailed reasoning and derivation, our formula for non-equilibrium free energy can be reached through different ways. Based on the
Exploring Low Internal Reorganization Energies for Silicene Nanoclusters
Pablo-Pedro, Ricardo
2017-08-17
High-performance materials rely on small reorganization energies to facilitate both charge separation and charge transport. Here, we performed DFT calculations to predict small reorganization energies of rectangular silicene nanoclusters with hydrogen-passivated edges denoted by H-SiNC. We observe that across all geometries, H-SiNCs feature large electron affinities and highly stabilized anionic states, indicating their potential as n-type materials. Our findings suggest that fine-tuning the size of H-SiNCs along the zigzag and armchair directions may permit the design of novel n-type electronic materials and spinctronics devices that incorporate both high electron affinities and very low internal reorganization energies.
Exploring Low Internal Reorganization Energies for Silicene Nanoclusters
Pablo-Pedro, Ricardo; Lopez-Rios, Hector; Mendoza-Cortes, Jose-L.; Kong, Jing; Fomine, Serguei; Van Voorhis, Troy; Dresselhaus, Mildred S.
2018-05-01
This paper is a contribution to the Physical Review Applied collection in memory of Mildred S. Dresselhaus. High-performance materials rely on small reorganization energies to facilitate both charge separation and charge transport. Here, we perform density-functional-theory calculations to predict small reorganization energies of rectangular silicene nanoclusters with hydrogen-passivated edges denoted by H-SiNC. We observe that across all geometries, H-SiNCs feature large electron affinities and highly stabilized anionic states, indicating their potential as n -type materials. Our findings suggest that fine-tuning the size of H-SiNCs along the "zigzag" and "armchair" directions may permit the design of novel n -type electronic materials and spintronics devices that incorporate both high electron affinities and very low internal reorganization energies.
Ren, Hai-Sheng; Ming, Mei-Jun; Ma, Jian-Yi; Li, Xiang-Yuan
2013-08-22
Within the framework of constrained density functional theory (CDFT), the diabatic or charge localized states of electron transfer (ET) have been constructed. Based on the diabatic states, inner reorganization energy λin has been directly calculated. For solvent reorganization energy λs, a novel and reasonable nonequilibrium solvation model is established by introducing a constrained equilibrium manipulation, and a new expression of λs has been formulated. It is found that λs is actually the cost of maintaining the residual polarization, which equilibrates with the extra electric field. On the basis of diabatic states constructed by CDFT, a numerical algorithm using the new formulations with the dielectric polarizable continuum model (D-PCM) has been implemented. As typical test cases, self-exchange ET reactions between tetracyanoethylene (TCNE) and tetrathiafulvalene (TTF) and their corresponding ionic radicals in acetonitrile are investigated. The calculated reorganization energies λ are 7293 cm(-1) for TCNE/TCNE(-) and 5939 cm(-1) for TTF/TTF(+) reactions, agreeing well with available experimental results of 7250 cm(-1) and 5810 cm(-1), respectively.
National Research Council Canada - National Science Library
Olson, Mark
2004-01-01
... screening of charge-charge interactions. This paper compares different solvent models applied to the problem of estimating the free-energy difference between two loop conformations in acetylcholinesterase...
Geng, Hua; Niu, Yingli; Peng, Qian; Shuai, Zhigang; Coropceanu, Veaceslav; Brédas, Jean-Luc
2011-09-14
Chemical substitutions are powerful molecular design tools to enhance the performance of organic semiconductors, for instance, to improve solubility, intermolecular stacking, or film quality. However, at the microscopic level, substitutions in general tend to increase the molecular reorganization energy and thus decrease the intrinsic charge-carrier mobility. Through density functional theory calculations, we elucidate strategies that could be followed to reduce the reorganization energy upon chemical substitution. Specific examples are given here for hole-transport materials including indolo-carbazoles and several triarylamine derivatives. Through decomposition of the total reorganization energy into the internal coordinate space, we are able to identify the molecular segment that provides the most important contributions to the reorganization energy. It is found that when substitution reduces (enhances) the amplitude of the relevant frontier molecular orbital in that segment, the total reorganization energy decreases (increases). In particular, chlorination at appropriate positions can significantly reduce the reorganization energy. Several other substituents are shown to play a similar role, to a greater or lesser extent. © 2011 American Institute of Physics
Designed azurins show lower reorganization free energies for intraprotein electron transfer
DEFF Research Database (Denmark)
Farver, Ole; Marshall, Nicholas M; Wherland, Scot
2013-01-01
Low reorganization free energies are necessary for fast electron transfer (ET) reactions. Hence, rational design of redox proteins with lower reorganization free energies has been a long-standing challenge, promising to yield a deeper understanding of the underlying principles of ET reactivity...
Nuclear reorganization barriers to electron transfer
International Nuclear Information System (INIS)
Sutin, N.; Brunschwig, B.S.; Creutz, C.; Winkler, J.R.
1988-01-01
The nuclear barrier to electron transfer arises from the need for reorganization of intramolecular and solvent internuclear distances prior to electron transfer. For reactions with relatively small driving force (''normal'' free-energy region) the nuclear factors and rates increase as intrinsic inner-shell and outer-shell barriers decrease; this is illustrated by data for transition metal complexes in their ground electronic states. By contrast, in the inverted free-energy region, rates and nuclear factors decrease with decreasing ''intrinsic'' barriers; this is illustrated by data for the decay of charge-transfer excited states. Several approaches to the evaluation of the outer-shell barrier are explored in an investigation of the distance dependence of the nuclear factor in intramolecular electron-transfer processes. 39 refs., 14 figs., 3 tabs
Fujisawa, Jun-ichi
2015-05-14
Interfacial charge-transfer (ICT) transitions are expected to be a novel charge-separation mechanism for efficient photovoltaic conversion featuring one-step charge separation without energy loss. Photovoltaic conversion due to ICT transitions has been investigated using several TiO2-organic hybrid materials that show organic-to-inorganic ICT transitions in the visible region. In applications of ICT transitions to photovoltaic conversion, there is a significant problem that rapid carrier recombination is caused by organic-inorganic electronic coupling that is necessary for the ICT transitions. In order to solve this problem, in this work, I have theoretically studied light-to-current conversions due to the ICT transitions on the basis of the Marcus theory with density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. An apparent correlation between the reported incident photon-to-current conversion efficiencies (IPCE) and calculated reorganization energies was clearly found, in which the IPCE increases with decreasing the reorganization energy consistent with the Marcus theory in the inverted region. This activation-energy dependence was systematically explained by the equation formulated by the Marcus theory based on a simple excited-state kinetic scheme. This result indicates that the reduction of the reorganization energy can suppress the carrier recombination and enhance the IPCE. The reorganization energy is predominantly governed by the structural change in the chemical-adsorption moiety between the ground and ICT excited states. This work provides crucial knowledge for efficient photovoltaic conversion due to ICT transitions.
Energy Technology Data Exchange (ETDEWEB)
Kera, Satoshi, E-mail: kera@ims.ac.jp [Institute for Molecular Science, Myodaiji, Okazaki 444-8585 (Japan); Department of Nanomaterial Science, Graduate School of Advanced Integration Science, Chiba University, Inage-ku, Chiba 263-8522 (Japan); Ueno, Nobuo [Department of Nanomaterial Science, Graduate School of Advanced Integration Science, Chiba University, Inage-ku, Chiba 263-8522 (Japan)
2015-10-01
Understanding of electron-phonon coupling as well as intermolecular interaction is required to discuss the mobility of charge carrier in functional molecular solids. This article summarizes recent progress in direct measurements of valence hole-vibration coupling in ultrathin films of organic semiconductors by using ultraviolet photoelectron spectroscopy (UPS). The experimental study of hole-vibration coupling of the highest occupied molecular orbital (HOMO) state in ordered monolayer film by UPS is essential to comprehend hole-hopping transport and small-polaron related transport in organic semiconductors. Only careful measurements can attain the high-resolution spectra and provide key parameters in hole-transport dynamics, namely the charge reorganization energy and small polaron binding energy. Analyses methods of the UPS HOMO fine feature and resulting charge reorganization energy and small polaron binding energy are described for pentacene and perfluoropentacene films. Difference between thin-film and gas-phase results is discussed by using newly measured high-quality gas-phase spectra of pentacene. Methodology for achieving high-resolution UPS measurements for molecular films is also described.
Fatayer, Shadi; Schuler, Bruno; Steurer, Wolfram; Scivetti, Ivan; Repp, Jascha; Gross, Leo; Persson, Mats; Meyer, Gerhard
2018-05-01
Intermolecular single-electron transfer on electrically insulating films is a key process in molecular electronics1-4 and an important example of a redox reaction5,6. Electron-transfer rates in molecular systems depend on a few fundamental parameters, such as interadsorbate distance, temperature and, in particular, the Marcus reorganization energy7. This crucial parameter is the energy gain that results from the distortion of the equilibrium nuclear geometry in the molecule and its environment on charging8,9. The substrate, especially ionic films10, can have an important influence on the reorganization energy11,12. Reorganization energies are measured in electrochemistry13 as well as with optical14,15 and photoemission spectroscopies16,17, but not at the single-molecule limit and nor on insulating surfaces. Atomic force microscopy (AFM), with single-charge sensitivity18-22, atomic-scale spatial resolution20 and operable on insulating films, overcomes these challenges. Here, we investigate redox reactions of single naphthalocyanine (NPc) molecules on multilayered NaCl films. Employing the atomic force microscope as an ultralow current meter allows us to measure the differential conductance related to transitions between two charge states in both directions. Thereby, the reorganization energy of NPc on NaCl is determined as (0.8 ± 0.2) eV, and density functional theory (DFT) calculations provide the atomistic picture of the nuclear relaxations on charging. Our approach presents a route to perform tunnelling spectroscopy of single adsorbates on insulating substrates and provides insight into single-electron intermolecular transport.
DEFF Research Database (Denmark)
Ørnsø, Kristian Baruël; Jónsson, Elvar Örn; Jacobsen, Karsten Wedel
2015-01-01
, and this limits the achievable efficiency. Here we show that the large driving force is a direct consequence of the large reorganization energy of the dye regeneration reaction. The reorganization energies for charge transfer between a simple zinc porphyrin dye and two popular cobalt-based redox mediators......The shift from iodide-based redox mediators in dye-sensitized solar cells toward octahedral cobalt complexes has led to a significant increase in the efficiency. However, due to the nature of this type of complexes the driving force required for the regeneration of the dye is very high...... to identify already known highperformance dyes in addition to a number of even better candidates. Our analysis shows that the large internal reorganization energy of the Co-based redox mediators is an obstacle for achieving higher efficiencies....
Deng, Nanjie; Zhang, Bin W; Levy, Ronald M
2015-06-09
The ability to accurately model solvent effects on free energy surfaces is important for understanding many biophysical processes including protein folding and misfolding, allosteric transitions, and protein–ligand binding. Although all-atom simulations in explicit solvent can provide an accurate model for biomolecules in solution, explicit solvent simulations are hampered by the slow equilibration on rugged landscapes containing multiple basins separated by barriers. In many cases, implicit solvent models can be used to significantly speed up the conformational sampling; however, implicit solvent simulations do not fully capture the effects of a molecular solvent, and this can lead to loss of accuracy in the estimated free energies. Here we introduce a new approach to compute free energy changes in which the molecular details of explicit solvent simulations are retained while also taking advantage of the speed of the implicit solvent simulations. In this approach, the slow equilibration in explicit solvent, due to the long waiting times before barrier crossing, is avoided by using a thermodynamic cycle which connects the free energy basins in implicit solvent and explicit solvent using a localized decoupling scheme. We test this method by computing conformational free energy differences and solvation free energies of the model system alanine dipeptide in water. The free energy changes between basins in explicit solvent calculated using fully explicit solvent paths agree with the corresponding free energy differences obtained using the implicit/explicit thermodynamic cycle to within 0.3 kcal/mol out of ∼3 kcal/mol at only ∼8% of the computational cost. We note that WHAM methods can be used to further improve the efficiency and accuracy of the implicit/explicit thermodynamic cycle.
Feskov, Serguei V.; Ivanov, Anatoly I.
2018-03-01
An approach to the construction of diabatic free energy surfaces (FESs) for ultrafast electron transfer (ET) in a supramolecule with an arbitrary number of electron localization centers (redox sites) is developed, supposing that the reorganization energies for the charge transfers and shifts between all these centers are known. Dimensionality of the coordinate space required for the description of multistage ET in this supramolecular system is shown to be equal to N - 1, where N is the number of the molecular centers involved in the reaction. The proposed algorithm of FES construction employs metric properties of the coordinate space, namely, relation between the solvent reorganization energy and the distance between the two FES minima. In this space, the ET reaction coordinate zn n' associated with electron transfer between the nth and n'th centers is calculated through the projection to the direction, connecting the FES minima. The energy-gap reaction coordinates zn n' corresponding to different ET processes are not in general orthogonal so that ET between two molecular centers can create nonequilibrium distribution, not only along its own reaction coordinate but along other reaction coordinates too. This results in the influence of the preceding ET steps on the kinetics of the ensuing ET. It is important for the ensuing reaction to be ultrafast to proceed in parallel with relaxation along the ET reaction coordinates. Efficient algorithms for numerical simulation of multistage ET within the stochastic point-transition model are developed. The algorithms are based on the Brownian simulation technique with the recrossing-event detection procedure. The main advantages of the numerical method are (i) its computational complexity is linear with respect to the number of electronic states involved and (ii) calculations can be naturally parallelized up to the level of individual trajectories. The efficiency of the proposed approach is demonstrated for a model
Free Energy, Enthalpy and Entropy from Implicit Solvent End-Point Simulations.
Fogolari, Federico; Corazza, Alessandra; Esposito, Gennaro
2018-01-01
Free energy is the key quantity to describe the thermodynamics of biological systems. In this perspective we consider the calculation of free energy, enthalpy and entropy from end-point molecular dynamics simulations. Since the enthalpy may be calculated as the ensemble average over equilibrated simulation snapshots the difficulties related to free energy calculation are ultimately related to the calculation of the entropy of the system and in particular of the solvent entropy. In the last two decades implicit solvent models have been used to circumvent the problem and to take into account solvent entropy implicitly in the solvation terms. More recently outstanding advancement in both implicit solvent models and in entropy calculations are making the goal of free energy estimation from end-point simulations more feasible than ever before. We review briefly the basic theory and discuss the advancements in light of practical applications.
Free Energy, Enthalpy and Entropy from Implicit Solvent End-Point Simulations
Directory of Open Access Journals (Sweden)
Federico Fogolari
2018-02-01
Full Text Available Free energy is the key quantity to describe the thermodynamics of biological systems. In this perspective we consider the calculation of free energy, enthalpy and entropy from end-point molecular dynamics simulations. Since the enthalpy may be calculated as the ensemble average over equilibrated simulation snapshots the difficulties related to free energy calculation are ultimately related to the calculation of the entropy of the system and in particular of the solvent entropy. In the last two decades implicit solvent models have been used to circumvent the problem and to take into account solvent entropy implicitly in the solvation terms. More recently outstanding advancement in both implicit solvent models and in entropy calculations are making the goal of free energy estimation from end-point simulations more feasible than ever before. We review briefly the basic theory and discuss the advancements in light of practical applications.
International Nuclear Information System (INIS)
Wang, Xue-Bin; Wang, Lai-Sheng
2000-01-01
An experimental technique capable of directly determining the intrinsic reorganization energies of bimolecular electron transfer reactions is described. Appropriate solution phase redox species are prepared in the gas phase using electrospray ionization and probed using photodetachment spectroscopy. Five metal complex anions involved in the Fe 2+ -Fe 3+ redox couple are investigated and the intramolecular reorganization energies are measured directly from spectral features due to removing the most loosely bound 3d electron from the Fe(II)-complexes. The photodetachment spectra also yield electronic structure information about the Fe 2+ -Fe 3+ redox couple and provide a common electronic structure origin for the reducing capability of the Fe(II)-complexes, the most common redox reagents. (c) 2000 American Institute of Physics
International Nuclear Information System (INIS)
Singh, Parjit S.; Singh, Tejbir; Kaur, Paramjeet
2008-01-01
G.P. fitting method has been used to compute energy absorption buildup factor of some commonly used solvents such as acetonitrile (C 4 H 3 N), butanol (C 4 H 9 OH), chlorobenzene (C 6 H 5 Cl), diethyl ether (C 4 H 10 O), ethanol (C 2 H 5 OH), methanol (CH 3 OH), propanol (C 3 H 7 OH) and water (H 2 O) for the wide energy range (0.015-15.0 MeV) up to the penetration depth of 10 mean free path. The variation of energy absorption buildup factor with chemical composition as well as incident photon energy for the selected solvents has been studied. It has been observed that the maximum value of energy absorption buildup factors shifts to the slightly higher incident photon energy with the increase in equivalent atomic number of the solvent and the solvent with least equivalent atomic number possesses the maximum value of energy absorption buildup factor
Energy Technology Data Exchange (ETDEWEB)
Singh, Parjit S. [Department of Physics, Punjabi University, Patiala 147 002 (India)], E-mail: dr_parjit@hotmail.com; Singh, Tejbir [Department of Physics, Lovely Professional University, Phagwara 144 402 (India); Kaur, Paramjeet [IAS and Allied Services Training Centre, Punjabi University, Patiala 147 002 (India)
2008-06-15
G.P. fitting method has been used to compute energy absorption buildup factor of some commonly used solvents such as acetonitrile (C{sub 4}H{sub 3}N), butanol (C{sub 4}H{sub 9}OH), chlorobenzene (C{sub 6}H{sub 5}Cl), diethyl ether (C{sub 4}H{sub 10}O), ethanol (C{sub 2}H{sub 5}OH), methanol (CH{sub 3}OH), propanol (C{sub 3}H{sub 7}OH) and water (H{sub 2}O) for the wide energy range (0.015-15.0 MeV) up to the penetration depth of 10 mean free path. The variation of energy absorption buildup factor with chemical composition as well as incident photon energy for the selected solvents has been studied. It has been observed that the maximum value of energy absorption buildup factors shifts to the slightly higher incident photon energy with the increase in equivalent atomic number of the solvent and the solvent with least equivalent atomic number possesses the maximum value of energy absorption buildup factor.
Energy Technology Data Exchange (ETDEWEB)
Saini, R.K.; Das, K., E-mail: kaustuv@rrcat.gov.in
2014-01-15
Excited state dynamics of Curcumin in binary solvent mixtures of toluene and polar H-bonding solvents were compared by using an instrument endowed with 40 ps time resolution. The solvation time constant of Curcumin increases significantly (and can therefore be measured) in polar solvents which have, either, both H-bond donating and accepting ability, or, only H-bond donating ability. These results suggest that the rate limiting step in the excited state dynamics of the pigment might be the formation and reorganization of the intermolecular H-bonding between the keto group of the pigment and the H-bond donating moieties of the polar solvent. -- Highlights: • Excited state dynamics of Curcumin in a binary solvent mixture of toluene and three polar H-bonding solvents were compared. • The solvation time constant increases significantly with polar solvents having, H-bond donating and accepting, or, H-bond donating ability. • Observed results suggest that H-bonding property of polar solvent plays an important role in the excited state dynamics. • Intermolecular H-bonding between the keto group of the pigment and polar solvent may be the rate limiting step.
International Nuclear Information System (INIS)
Saini, R.K.; Das, K.
2014-01-01
Excited state dynamics of Curcumin in binary solvent mixtures of toluene and polar H-bonding solvents were compared by using an instrument endowed with 40 ps time resolution. The solvation time constant of Curcumin increases significantly (and can therefore be measured) in polar solvents which have, either, both H-bond donating and accepting ability, or, only H-bond donating ability. These results suggest that the rate limiting step in the excited state dynamics of the pigment might be the formation and reorganization of the intermolecular H-bonding between the keto group of the pigment and the H-bond donating moieties of the polar solvent. -- Highlights: • Excited state dynamics of Curcumin in a binary solvent mixture of toluene and three polar H-bonding solvents were compared. • The solvation time constant increases significantly with polar solvents having, H-bond donating and accepting, or, H-bond donating ability. • Observed results suggest that H-bonding property of polar solvent plays an important role in the excited state dynamics. • Intermolecular H-bonding between the keto group of the pigment and polar solvent may be the rate limiting step
DEFF Research Database (Denmark)
Kjær, Kasper Skov; Brandt van Driel, Tim; Kehres, Jan
2013-01-01
In time-resolved laser pump, X-ray probe wide-angle X-ray scattering experiments on systems in solution the structural response of the system is accompanied by a solvent response. The solvent response is caused by reorganization of the bulk solvent following the laser pump event, and in order...... response-the solvent term-experimentally when applying laser pump, X-ray probe time-resolved wide-angle X-ray scattering. The solvent term describes difference scattering arising from the structural response of the solvent to changes in the hydrodynamic parameters: pressure, temperature and density. We...... is demonstrated to exhibit first order behaviour with respect to the amount of energy deposited in the solution. We introduce a standardized method for recording solvent responses in laser pump, X-ray probe time-resolved X-ray wide-angle scattering experiments by using dye mediated solvent heating. Furthermore...
Long term fault system reorganization of convergent and strike-slip systems
Cooke, M. L.; McBeck, J.; Hatem, A. E.; Toeneboehn, K.; Beyer, J. L.
2017-12-01
Laboratory and numerical experiments representing deformation over many earthquake cycles demonstrate that fault evolution includes episodes of fault reorganization that optimize work on the fault system. Consequently, the mechanical and kinematic efficiencies of fault systems do not increase monotonically through their evolution. New fault configurations can optimize the external work required to accommodate deformation, suggesting that changes in system efficiency can drive fault reorganization. Laboratory evidence and numerical results show that fault reorganization within accretion, strike-slip and oblique convergent systems is associated with increasing efficiency due to increased fault slip (frictional work and seismic energy) and commensurate decreased off-fault deformation (internal work and work against gravity). Between episodes of fault reorganization, fault systems may become less efficient as they produce increasing off fault deformation. For example, laboratory and numerical experiments show that the interference and interaction between different fault segments may increase local internal work or that increasing convergence can increase work against gravity produced by a fault system. This accumulation of work triggers fault reorganization as stored work provides the energy required to grow new faults that reorganize the system to a more efficient configuration. The results of laboratory and numerical experiments reveal that we should expect crustal fault systems to reorganize following periods of increasing inefficiency, even in the absence of changes to the tectonic regime. In other words, fault reorganization doesn't require a change in tectonic loading. The time frame of fault reorganization depends on fault system configuration, strain rate and processes that relax stresses within the crust. For example, stress relaxation may keep pace with stress accumulation, which would limit the increase in the internal work and gravitational work so that
Solvent effects in ionic liquids: empirical linear energy-density relationships.
Cerda-Monje, A; Aizman, A; Tapia, R A; Chiappe, C; Contreras, R
2012-07-28
Multiparameter linear energy-density relationships to model solvent effects in room temperature ionic liquids (RTILs) are introduced and tested. The model incorporates two solvent dependent and two specific solute-solvent parameters represented by a set of electronic indexes derived from the conceptual density functional theory. The specific solute-solvent interactions are described in terms of the electronic chemical potential for proton migration between the anion or cation and the transition state structure of a specific reaction. These indexes provide a quantitative estimation of the hydrogen bond (HB) acceptor basicity and the hydrogen bond donor acidity of the ionic solvent, respectively. A sound quantitative scale of HB strength is thereby obtained. The solvent dependent contributions are described by the global electrophilicity of the cation and nucleophilicity of the anion forming the ionic liquid. The model is illustrated for the kinetics of cycloaddition of cyclopentadiene towards acrolein. In general, cation HB acidity outweighs the remaining parameters for this reaction.
Free energy functionals for polarization fluctuations: Pekar factor revisited.
Dinpajooh, Mohammadhasan; Newton, Marshall D; Matyushov, Dmitry V
2017-02-14
The separation of slow nuclear and fast electronic polarization in problems related to electron mobility in polarizable media was considered by Pekar 70 years ago. Within dielectric continuum models, this separation leads to the Pekar factor in the free energy of solvation by the nuclear degrees of freedom. The main qualitative prediction of Pekar's perspective is a significant, by about a factor of two, drop of the nuclear solvation free energy compared to the total (electronic plus nuclear) free energy of solvation. The Pekar factor enters the solvent reorganization energy of electron transfer reactions and is a significant mechanistic parameter accounting for the solvent effect on electron transfer. Here, we study the separation of the fast and slow polarization modes in polar molecular liquids (polarizable dipolar liquids and polarizable water force fields) without relying on the continuum approximation. We derive the nonlocal free energy functional and use atomistic numerical simulations to obtain nonlocal, reciprocal space electronic and nuclear susceptibilities. A consistent transition to the continuum limit is introduced by extrapolating the results of finite-size numerical simulation to zero wavevector. The continuum nuclear susceptibility extracted from the simulations is numerically close to the Pekar factor. However, we derive a new functionality involving the static and high-frequency dielectric constants. The main distinction of our approach from the traditional theories is found in the solvation free energy due to the nuclear polarization: the anticipated significant drop of its magnitude with increasing liquid polarizability does not occur. The reorganization energy of electron transfer is either nearly constant with increasing the solvent polarizability and the corresponding high-frequency dielectric constant (polarizable dipolar liquids) or actually noticeably increases (polarizable force fields of water).
Free energy functionals for polarization fluctuations: Pekar factor revisited
International Nuclear Information System (INIS)
Dinpajooh, Mohammadhasan; Newton, Marshall D.; Matyushov, Dmitry V.
2017-01-01
The separation of slow nuclear and fast electronic polarization in problems related to electron mobility in polarizable media was considered by Pekar 70 years ago. This separation leads to the Pekar factor in the free energy of solvation by the nuclear degrees of freedom, within dielectric continuum models. The main qualitative prediction of Pekar’s perspective is a significant, by about a factor of two, drop of the nuclear solvation free energy compared to the total (electronic plus nuclear) free energy of solvation. The Pekar factor enters the solvent reorganization energy of electron transfer reactions and is a significant mechanistic parameter accounting for the solvent effect on electron transfer. We study the separation of the fast and slow polarization modes in polar molecular liquids (polarizable dipolar liquids and polarizable water force fields) without relying on the continuum approximation. We derive the nonlocal free energy functional and use atomistic numerical simulations to obtain nonlocal, reciprocal space electronic and nuclear susceptibilities. A consistent transition to the continuum limit is introduced by extrapolating the results of finite-size numerical simulation to zero wavevector. The continuum nuclear susceptibility extracted from the simulations is numerically close to the Pekar factor. But, we derive a new functionality involving the static and high-frequency dielectric constants. The main distinction of our approach from the traditional theories is found in the solvation free energy due to the nuclear polarization: the anticipated significant drop of its magnitude with increasing liquid polarizability does not occur. The reorganization energy of electron transfer is either nearly constant with increasing the solvent polarizability and the corresponding high-frequency dielectric constant (polarizable dipolar liquids) or actually noticeably increases (polarizable force fields of water).
Reorganization of the Ministries and Agencies and future nuclear energy policy in Japan
International Nuclear Information System (INIS)
Kitagishi, Tatsuro; Suzuki, Tatsujiro; Enomoto, Toshiaki; Kawase, Kazuharu; Izuriha, Isao; Shimohirao, Isao; Sakurai, Jun
2001-01-01
Japanese governmental Ministries and Agencies were reorganized to a system of one Cabinet Office and twelve Ministries and Agencies on January 6, 2001, by reformation after an interval of about a half of century. Together with this reformation, for an organization executing nuclear energy administration, the Cabinet Office, the Ministry of Education Culture, Sports, Science and Technology, and the Ministry of Economy, Trade and Industry (METI) started. Especially, at the METI, the 'Nuclear Energy Safety and Security Agency' was newly established to unitarity manage safety regulation of the nuclear energy facilities, to enforce system to upgrading of their safety Here were introduced on every content of the organization in the nuclear energy administration, to follow its future subjects under some items on new system and its development, new organization play in liberalization market, expectation to nuclear energy administration at the new system, question on national nuclear safety countermeasure from a standpoint of landing site, stable supply system of electric power, and expectation to suitable safety regulation to secure safety of old nuclear facilities. (G.K.)
International Nuclear Information System (INIS)
Rumpala, Yannick
2013-01-01
Energy choices that are made in a society are also political choices. This article aims to study the extent to which these choices can be reoriented by technological developments related to renewable energies, thus contributing to a redistribution of possibilities and to social reorganization. Three steps are proposed to show that while the development of alternative energies depends on technological advances, it can, in this process, also reveal political potentials: 1) the first step clarifies the theoretical arguments that can be deployed in favour of an approach in terms of 'technological potentialism'; 2) the second step extends this approach by identifying a set of potentials linked to renewable energies and the model that could take shape through these alternative forms; 3) the third step examines how these potentials could find ways of being updated
DEFF Research Database (Denmark)
Farver, Ole; Wijma, Hein J.; MacPherson, Iain
2007-01-01
Copper-containing nitrite reductase harbors a type-1 and a type-2 Cu site. The former acts as the electron acceptor site of the enzyme, and the latter is the site of catalytic action. The effect of the methionine ligand on the reorganization energy of the type-1 site was explored by studying...
Klähn, Marco; Martin, Alistair; Cheong, Daniel W; Garland, Marc V
2013-12-28
The partial molar volumes, V(i), of the gas solutes H2, CO, and CO2, solvated in acetone, methanol, heptane, and diethylether are determined computationally in the limit of infinite dilution and standard conditions. Solutions are described with molecular dynamics simulations in combination with the OPLS-aa force field for solvents and customized force field for solutes. V(i) is determined with the direct method, while the composition of V(i) is studied with Kirkwood-Buff integrals (KBIs). Subsequently, the amount of unoccupied space and size of pre-formed cavities in pure solvents is determined. Additionally, the shape of individual solvent cages is analyzed. Calculated V(i) deviate only 3.4 cm(3) mol(-1) (7.1%) from experimental literature values. Experimental V(i) variations across solutions are reproduced qualitatively and also quantitatively in most cases. The KBI analysis identifies differences in solute induced solvent reorganization in the immediate vicinity of H2 (<0.7 nm) and solvent reorganization up to the third solvation shell of CO and CO2 (<1.6 nm) as the origin of V(i) variations. In all solutions, larger V(i) are found in solvents that exhibit weak internal interactions, low cohesive energy density and large compressibility. Weak internal interactions facilitate solvent displacement by thermal solute movement, which enhances the size of solvent cages and thus V(i). Additionally, attractive electrostatic interactions of CO2 and the solvents, which do not depend on internal solvent interactions only, partially reversed the V(i) trends observed in H2 and CO solutions where electrostatic interactions with the solvents are absent. More empty space and larger pre-formed cavities are found in solvents with weak internal interactions, however, no evidence is found that solutes in any considered solvent are accommodated in pre-formed cavities. Individual solvent cages are found to be elongated in the negative direction of solute movement. This wake behind
Klähn, Marco; Martin, Alistair; Cheong, Daniel W.; Garland, Marc V.
2013-12-01
The partial molar volumes, bar V_i, of the gas solutes H2, CO, and CO2, solvated in acetone, methanol, heptane, and diethylether are determined computationally in the limit of infinite dilution and standard conditions. Solutions are described with molecular dynamics simulations in combination with the OPLS-aa force field for solvents and customized force field for solutes. bar V_i is determined with the direct method, while the composition of bar V_i is studied with Kirkwood-Buff integrals (KBIs). Subsequently, the amount of unoccupied space and size of pre-formed cavities in pure solvents is determined. Additionally, the shape of individual solvent cages is analyzed. Calculated bar V_i deviate only 3.4 cm3 mol-1 (7.1%) from experimental literature values. Experimental bar V_i variations across solutions are reproduced qualitatively and also quantitatively in most cases. The KBI analysis identifies differences in solute induced solvent reorganization in the immediate vicinity of H2 (<0.7 nm) and solvent reorganization up to the third solvation shell of CO and CO2 (<1.6 nm) as the origin of bar V_i variations. In all solutions, larger bar V_i are found in solvents that exhibit weak internal interactions, low cohesive energy density and large compressibility. Weak internal interactions facilitate solvent displacement by thermal solute movement, which enhances the size of solvent cages and thus bar V_i. Additionally, attractive electrostatic interactions of CO2 and the solvents, which do not depend on internal solvent interactions only, partially reversed the bar V_i trends observed in H2 and CO solutions where electrostatic interactions with the solvents are absent. More empty space and larger pre-formed cavities are found in solvents with weak internal interactions, however, no evidence is found that solutes in any considered solvent are accommodated in pre-formed cavities. Individual solvent cages are found to be elongated in the negative direction of solute
Energy efficient solvent regeneration process for carbon dioxide capture
Zhou, Shaojun; Meyer, Howard S.; Li, Shiguang
2018-02-27
A process for removing carbon dioxide from a carbon dioxide-loaded solvent uses two stages of flash apparatus. Carbon dioxide is flashed from the solvent at a higher temperature and pressure in the first stage, and a lower temperature and pressure in the second stage, and is fed to a multi-stage compression train for high pressure liquefaction. Because some of the carbon dioxide fed to the compression train is already under pressure, less energy is required to further compress the carbon dioxide to a liquid state, compared to conventional processes.
Husowitz, B; Talanquer, V
2007-02-07
Density functional theory is used to explore the solvation properties of a spherical solute immersed in a supercritical diatomic fluid. The solute is modeled as a hard core Yukawa particle surrounded by a diatomic Lennard-Jones fluid represented by two fused tangent spheres using an interaction site approximation. The authors' approach is particularly suitable for thoroughly exploring the effect of different interaction parameters, such as solute-solvent interaction strength and range, solvent-solvent long-range interactions, and particle size, on the local solvent structure and the solvation free energy under supercritical conditions. Their results indicate that the behavior of the local coordination number in homonuclear diatomic fluids follows trends similar to those reported in previous studies for monatomic fluids. The local density augmentation is particularly sensitive to changes in solute size and is affected to a lesser degree by variations in the solute-solvent interaction strength and range. The associated solvation free energies exhibit a nonmonotonous behavior as a function of density for systems with weak solute-solvent interactions. The authors' results suggest that solute-solvent interaction anisotropies have a major influence on the nature and extent of local solvent density inhomogeneities and on the value of the solvation free energies in supercritical solutions of heteronuclear molecules.
DEFF Research Database (Denmark)
Freil, M; Nielsen, MA; Blitz, B
2006-01-01
Background : Low food intake is a frequent problem in undernourished hospital patients. Objective: To study whether a reorganization of a hospital catering system enabling patients to choose their evening meal individually, in combination with an increase in the energy density of the food....... Conclusions: Reorganization of a hospital catering system can increase energy and protein intake and reduce waste substantially....
DEFF Research Database (Denmark)
Freil, M.; Nielsen, M. A.; Biltz, C.
2006-01-01
Background: Low food intake is a frequent problem in undernourished hospital patients. Objective: To study whether a reorganization of a hospital catering system enabling patients to choose their evening meal individually, in combination with an increase in the energy density of the food, increases......: Reorganization of a hospital catering system can increase energy and protein intake and reduce waste substantially. Keywords: hospital food; nutritional risk; undernutrition...
Kuzmin, Michael G; Soboleva, Irina V; Dolotova, Elena V
2007-01-18
Exciplex emission spectra and rate constants of their decay via internal conversion and intersystem crossing are studied and discussed in terms of conventional radiationless transition approach. Exciplexes of 9-cyanophenanthrene with 1,2,3-trimethoxybenzene and 1,3,5-trimethoxybenzene were studied in heptane, toluene, butyl acetate, dichloromethane, butyronitrile, and acetonitrile. A better description of spectra and rate constants is obtained using 0-0 transition energy and Gauss broadening of vibrational bands rather than the free energy of electron transfer and reorganization energy. The coincidence of parameters describing exciplex emission spectra and dependence of exciplex decay rate constants on energy gap gives the evidence of radiationless quantum transition mechanism rather than thermally activated medium reorganization mechanism of charge recombination in exciplexes and excited charge transfer complexes (contact radical ion pairs) as well as in solvent separated radical ion pairs. Radiationless quantum transition mechanism is shown to provide an appropriate description also for the main features of exergonic excited-state charge separation reactions if fast mutual transformations of loose and tight pairs of reactants are considered. In particular, very fast electron transfer (ET) in tight pairs of reactants with strong electronic coupling of locally excited and charge transfer states can prevent the observation of an inverted region in bimolecular excited-state charge separation even for highly exergonic reactions.
Near-memory data reorganization engine
Gokhale, Maya; Lloyd, G. Scott
2018-05-08
A memory subsystem package is provided that has processing logic for data reorganization within the memory subsystem package. The processing logic is adapted to reorganize data stored within the memory subsystem package. In some embodiments, the memory subsystem package includes memory units, a memory interconnect, and a data reorganization engine ("DRE"). The data reorganization engine includes a stream interconnect and DRE units including a control processor and a load-store unit. The control processor is adapted to execute instructions to control a data reorganization. The load-store unit is adapted to process data move commands received from the control processor via the stream interconnect for loading data from a load memory address of a memory unit and storing data to a store memory address of a memory unit.
Dynamic reorganization of photosynthetic supercomplexes during environmental acclimation
Directory of Open Access Journals (Sweden)
Jun eMinagawa
2013-12-01
Full Text Available Plants and algae have acquired the ability to acclimate to ever-changing environments in order to survive. During photosynthesis, light energy is converted by several membrane protein supercomplexes into electrochemical energy, which is eventually used to assimilate CO2. The efficiency of photosynthesis is modulated by many environmental factors such as quality and quantity of light, temperature, drought, and CO2 concentration, among others. Accumulating evidence indicates that photosynthetic supercomplexes undergo supramolecular reorganization within a short timeframe during acclimation to an environmental change. This reorganization includes state transitions that balance the excitation of photosystem I and II by shuttling peripheral antenna proteins between the two, thermal energy dissipation that occurs at energy-quenching sites within the light-harvesting antenna generated for negative feedback when excess light is absorbed, and cyclic electron flow that is facilitated between photosystem I and the cytochrome bf complex when cells demand more ATP and/or need to activate energy dissipation. This review will highlight the recent findings regarding these environmental acclimation events in model organisms with particular attention to the unicellular green alga C. reinhardtii and with reference to the vascular plant A. thaliana, which offers a glimpse into the dynamic behavior of photosynthetic machineries in nature.
The reorganization of the Russian hydrocarbons industry: an overview
International Nuclear Information System (INIS)
Locatelli, C.
1995-01-01
The purpose of this article is to present the main guidelines for the reorganization of the Russian hydrocarbon industry. Specifically, it focuses on the economic conditions concerning the constitution of Russian oil companies in an uncertain environment. In Russia, one of the main problems is to create autonomous energy enterprises. The main conclusion is that up to now the reorganization has been essentially juridical, connected with the constitution of joint stock companies. From an economic point of view, the organizational model behind these joint stock companies is not very well defined and lacks clearly defined coordination mechanisms. (author)
Reorganization of AECL and the future marketing program
International Nuclear Information System (INIS)
Donnelly, James
Atomic Energy of Canada Ltd. Engineering Co. has been reorganized to support the new emphasis on foreign sales of CANDU reactors. Much has been learned from reactor sales to Argentina, Korea, and Romania, but Canada needs to sell one 600 MWe reactor a year in order to avoid a decline in its nuclear industry. (LL)
Thermo-optically induced reorganizations in the main light harvesting antenna of plants. II
DEFF Research Database (Denmark)
Holm, Jens Kai; Varkonyi, Zsuzsanna; Kovacs, Laszlo
2005-01-01
We have investigated the circular dichroism spectral transients associated with the light-induced reversible reorganizations in chirally organized macrodomains of pea thylakoid membranes and loosely stacked lamellar aggregates of the main chlorophyll a/b light harvesting complexes (LHCII) isolated...... from the same membranes. These reorganizations have earlier been assigned to originate from a thermo-optic effect. According to the thermo-optic mechanism, fast local thermal transients due to dissipation of the excess excitation energy induce elementary structural changes in the close vicinity...
Henry, Jackson; Blair, Enrique P.
2018-02-01
Mixed-valence molecules provide an implementation for a high-speed, energy-efficient paradigm for classical computing known as quantum-dot cellular automata (QCA). The primitive device in QCA is a cell, a structure with multiple quantum dots and a few mobile charges. A single mixed-valence molecule can function as a cell, with redox centers providing quantum dots. The charge configuration of a molecule encodes binary information, and device switching occurs via intramolecular electron transfer between dots. Arrays of molecular cells adsorbed onto a substrate form QCA logic. Individual cells in the array are coupled locally via the electrostatic electric field. This device networking enables general-purpose computing. Here, a quantum model of a two-dot molecule is built in which the two-state electronic system is coupled to the dominant nuclear vibrational mode via a reorganization energy. This model is used to explore the effects of the electronic inter-dot tunneling (coupling) matrix element and the reorganization energy on device switching. A semi-classical reduction of the model also is made to investigate the competition between field-driven device switching and the electron-vibrational self-trapping. A strong electron-vibrational coupling (high reorganization energy) gives rise to self-trapping, which inhibits the molecule's ability to switch. Nonetheless, there remains an expansive area in the tunneling-reorganization phase space where molecules can support adequate tunneling. Thus, the relationship between the tunneling matrix element and the reorganization energy affords significant leeway in the design of molecules viable for QCA applications.
DEFF Research Database (Denmark)
Banik, Sindrila Dutta; Nordblad, Mathias; Woodley, John
2016-01-01
in an inhibitory effect which is also confirmed by the binding free energies for the solvent and substrate molecules estimated from the simulations. Consequently, the catalytic activity of CALB decreases in polar solvents. This effect is significant, and CALB is over 10 orders of magnitude more active in nonpolar...... of the enzyme may be ascribed to binding of solvent molecules to the enzyme active site region and the solvation energy of substrate molecules in the different solvents. Polar solvent molecules interact strongly with CALB and compete with the substrate to bind to the active site region, resulting...
Massive cortical reorganization in sighted Braille readers.
Siuda-Krzywicka, Katarzyna; Bola, Łukasz; Paplińska, Małgorzata; Sumera, Ewa; Jednoróg, Katarzyna; Marchewka, Artur; Śliwińska, Magdalena W; Amedi, Amir; Szwed, Marcin
2016-03-15
The brain is capable of large-scale reorganization in blindness or after massive injury. Such reorganization crosses the division into separate sensory cortices (visual, somatosensory...). As its result, the visual cortex of the blind becomes active during tactile Braille reading. Although the possibility of such reorganization in the normal, adult brain has been raised, definitive evidence has been lacking. Here, we demonstrate such extensive reorganization in normal, sighted adults who learned Braille while their brain activity was investigated with fMRI and transcranial magnetic stimulation (TMS). Subjects showed enhanced activity for tactile reading in the visual cortex, including the visual word form area (VWFA) that was modulated by their Braille reading speed and strengthened resting-state connectivity between visual and somatosensory cortices. Moreover, TMS disruption of VWFA activity decreased their tactile reading accuracy. Our results indicate that large-scale reorganization is a viable mechanism recruited when learning complex skills.
Co-Plaintigff in Judicial Reorganization
Directory of Open Access Journals (Sweden)
Liliane Gonçalves Matos
2016-12-01
Full Text Available The aim of the study it was to analyze the possibility of the economic group file a single request for judicial reorganization. Concerning the methodology, the study is a descriptive - analytic research, analyzing the legal doctrines and jurisprudence about the subject. It has been shown that the reorganization of groups, instead of separated companies may result benefits, as a company of the group can help to recover the others that are facing difficulties, but there is the possibility to create a negative incentive for the development of global business activity. It was concluded that the active joinder in bankruptcy is feasible, but it would be more prudent for each group company present its own reorganization plan.
Hierarchical reorganization of dimensions in OLAP visualizations.
Lafon, Sébastien; Bouali, Fatma; Guinot, Christiane; Venturini, Gilles
2013-11-01
In this paper, we propose a new method for the visual reorganization of online analytical processing (OLAP) cubes that aims at improving their visualization. Our method addresses dimensions with hierarchically organized members. It uses a genetic algorithm that reorganizes k-ary trees. Genetic operators perform permutations of subtrees to optimize a visual homogeneity function. We propose several ways to reorganize an OLAP cube depending on which set of members is selected for the reorganization: all of the members, only the displayed members, or the members at a given level (level by level approach). The results that are evaluated by using optimization criteria show that our algorithm has a reliable performance even when it is limited to 1 minute runs. Our algorithm was integrated in an interactive 3D interface for OLAP. A user study was conducted to evaluate our approach with users. The results highlight the usefulness of reorganization in two OLAP tasks.
International Nuclear Information System (INIS)
Józefowicz, M.; Bajorek, A.; Pietrzak, M.; Heldt, J.R.; Heldt, J.
2014-01-01
In this article, we report the photophysical properties of six, newly synthesized donor-substituted 2-amino-1,3-dicyano-5,6,7,8-tetrahydronaphthalene fluorophores. The steady-state and time-resolved spectroscopic experiments have been used to investigate the substituent and solvent effects on the locally excited (LE) and intramolecular charge transfer (ICT) emission. We demonstrate that the spectroscopic characteristics (fluorescence quantum yields, fluorescence decay times, radiative rate constants, and ground and excited state dipole moments) of the studied D–A dyes, as well as the reorganization energies characterizing the solute–solvent interactions and intramolecular torsion motions greatly depend on different substituents and microenvironment. On the basis of the experimental results and our previous quantum-chemical calculations, it was shown that two emitting charge transfer states: non-relaxed (ICT) NR and relaxed (ICT) R exist in six biphenyl derivatives dissolved in polar solvents (e.g., THF), whereas in non-polar medium (MCH) the existence of two emissive states have been attributed to non-relaxed and relaxed, locally excited state ((LE) NR , (LE) R ). - Highlights: • Spectroscopic properties greatly depend on different substituents and microenvironment. • Investigated dyes form a typically spectrally inhomogeneous system. • Two emitting charge transfer states (ICT) NR and (ICT) R exist in polar solvents. • In non-polar medium locally excited fluorescence is possible from (LE) NR and (LE) R states
A gauge-invariant reorganization of thermal gauge theory
International Nuclear Information System (INIS)
Su, Nan
2010-01-01
This dissertation is devoted to the study of thermodynamics for quantum gauge theories. The poor convergence of quantum field theory at finite temperature has been the main obstacle in the practical applications of thermal QCD for decades. In this dissertation I apply hard-thermal-loop perturbation theory, which is a gauge-invariant reorganization of the conventional perturbative expansion for quantum gauge theories to the thermodynamics of QED and Yang-Mills theory to three-loop order. For the Abelian case, I present a calculation of the free energy of a hot gas of electrons and photons by expanding in a power series in m D /T, m f /T and e 2 , where m D and m f are the photon and electron thermal masses, respectively, and e is the coupling constant. I demonstrate that the hard-thermal-loop perturbation reorganization improves the convergence of the successive approximations to the QED free energy at large coupling, e ∝ 2. For the non-Abelian case, I present a calculation of the free energy of a hot gas of gluons by expanding in a power series in m D /T and g 2 , where m D is the gluon thermal mass and g is the coupling constant. I show that at three-loop order hard-thermal-loop perturbation theory is compatible with lattice results for the pressure, energy density, and entropy down to temperatures T ∝ 2 - 3 T c . The results suggest that HTLpt provides a systematic framework that can be used to calculate static and dynamic quantities for temperatures relevant at LHC. (orig.)
Porous fiber formation in polymer-solvent system undergoing solvent evaporation
Dayal, Pratyush; Kyu, Thein
2006-08-01
Temporal evolution of the fiber morphology during dry spinning has been investigated in the framework of Cahn-Hilliard equation [J. Chem. Phys. 28, 258 (1958)] pertaining to the concentration order parameter or volume fraction given by the Flory-Huggins free energy of mixing [P. J. Flory, Principles of Polymer Chemistry (Cornell University Press, Ithaca, NY, 1953), p. 672] in conjunction with the solvent evaporation rate. To guide the solvent evaporation induced phase separation, equilibrium phase diagram of the starting polymer solution was established on the basis of the Flory-Huggins free energy of mixing. The quasi-steady-state approximation has been adopted to account for the nonconserved nature of the concentration field caused by the solvent loss. The process of solvent evaporation across the fiber skin-air interface was treated in accordance with the classical Fick's law [R. B. Bird et al., Transport Phenomena (J. Wiley, New York, 1960), p. 780]. The simulated morphologies include gradient type, hollow fiber type, bicontinuous type, and host-guest type. The development of these diverse fiber morphologies is explicable in terms of the phase diagram of the polymer solution in a manner dependent on the competition between the phase separation dynamics and rate of solvent evaporation.
A gauge-invariant reorganization of thermal gauge theory
Energy Technology Data Exchange (ETDEWEB)
Su, Nan
2010-07-01
This dissertation is devoted to the study of thermodynamics for quantum gauge theories. The poor convergence of quantum field theory at finite temperature has been the main obstacle in the practical applications of thermal QCD for decades. In this dissertation I apply hard-thermal-loop perturbation theory, which is a gauge-invariant reorganization of the conventional perturbative expansion for quantum gauge theories to the thermodynamics of QED and Yang-Mills theory to three-loop order. For the Abelian case, I present a calculation of the free energy of a hot gas of electrons and photons by expanding in a power series in m{sub D}/T, m{sub f}/T and e{sup 2}, where m{sub D} and m{sub f} are the photon and electron thermal masses, respectively, and e is the coupling constant. I demonstrate that the hard-thermal-loop perturbation reorganization improves the convergence of the successive approximations to the QED free energy at large coupling, e {proportional_to} 2. For the non-Abelian case, I present a calculation of the free energy of a hot gas of gluons by expanding in a power series in m{sub D}/T and g{sup 2}, where m{sub D} is the gluon thermal mass and g is the coupling constant. I show that at three-loop order hard-thermal-loop perturbation theory is compatible with lattice results for the pressure, energy density, and entropy down to temperatures T {proportional_to} 2 - 3 T{sub c}. The results suggest that HTLpt provides a systematic framework that can be used to calculate static and dynamic quantities for temperatures relevant at LHC. (orig.)
Firm Reorganization : Social Control or Social Contract?
Aalbers, Hendrik Leendert; Dolfsma, Wilfred; Blinde-Leerentveld, Rowan
Firm reorganizations deeply affect employees. Management can reorganize in different ways, focusing on costs or acknowledging the involvement of employees. The latter implies following a social contract that complements incomplete (formal) labor contracts. Little is known about how the way in which
International Nuclear Information System (INIS)
Chaniago, Yus Donald; Minh, Le Quang; Khan, Mohd Shariq; Koo, Kee-Kahb; Bahadori, Alireza; Lee, Moonyong
2015-01-01
Highlights: • Thermally coupled distillation process is proposed for waste solvent recovery. • A systematic optimization procedure is used to optimize distillation columns. • Response surface methodology is applied to optimal design of distillation column. • Proposed advanced distillation allows energy efficient waste solvent recovery. - Abstract: The semiconductor industry is one of the largest industries in the world. On the other hand, the huge amount of solvent used in the industry results in high production cost and potential environmental damage because most of the valuable chemicals discharged from the process are incinerated at high temperatures. A distillation process is used to recover waste solvent, reduce the production-related costs and protect the environment from the semiconductor industrial waste. Therefore, in this study, a distillation process was used to recover the valuable chemicals from semiconductor industry discharge, which otherwise would have been lost to the environment. The conventional sequence of distillation columns, which was optimized using the Box and sequential quadratic programming method for minimum energy objectives, was used. The energy demands of a distillation problem may have a substantial influence on the profitability of a process. A thermally coupled distillation and heat pump-assisted distillation sequence was implemented to further improve the distillation performance. Finally, a comparison was made between the conventional and advanced distillation sequences, and the optimal conditions for enhancing recovery were determined. The proposed advanced distillation configuration achieved a significant energy saving of 40.5% compared to the conventional column sequence
Du, Ying; Schuur, Boelo; Kersten, Sascha R.A.; Brilman, Derk Willem Frederik
2015-01-01
Algae are considered an important sustainable feedstock for lipid extraction to produce food ingredients, cosmetics, pharmaceutical products and biofuels. Next to the costs for cultivation, this route is especially hindered by the energy intensity of drying algae prior to extraction and solvent
Solvent Extraction of Furfural From Biomass
Humphrey, M. F.
1984-01-01
Solvent-extraction method reduces energy required to remove furfural produced during acid hydrolysis of biomass. Acid hydrolysis performed in vessel containing both solvents and reacting ingredients. With intimate contact between solvents and aqueous hydrolyis liqour, furfural removed form liquor almost as fast as it forms.
Liquefaction behaviors of bamboo residues in a glycerol-based solvent using microwave energy
Jiulong Xie; Chung-Yun Hse; Todd F. Shupe; Jinqiu Qi; Hui Pan
2014-01-01
Liquefaction of bamboo was performed in glycerolâmethanol as co-solvent using microwave energy and was evaluated by characterizing the liquefied residues. High efficiency conversion of bamboo was achieved under mild reaction conditions. Liquefaction temperature and time interacted to affect the liquefaction reaction. Fourier transform infrared analyzes of the residues...
Computing pKa Values in Different Solvents by Electrostatic Transformation.
Rossini, Emanuele; Netz, Roland R; Knapp, Ernst-Walter
2016-07-12
We introduce a method that requires only moderate computational effort to compute pKa values of small molecules in different solvents with an average accuracy of better than 0.7 pH units. With a known pKa value in one solvent, the electrostatic transform method computes the pKa value in any other solvent if the proton solvation energy is known in both considered solvents. To apply the electrostatic transform method to a molecule, the electrostatic solvation energies of the protonated and deprotonated molecular species are computed in the two considered solvents using a dielectric continuum to describe the solvent. This is demonstrated for 30 molecules belonging to 10 different molecular families by considering 77 measured pKa values in 4 different solvents: water, acetonitrile, dimethyl sulfoxide, and methanol. The electrostatic transform method can be applied to any other solvent if the proton solvation energy is known. It is exclusively based on physicochemical principles, not using any empirical fetch factors or explicit solvent molecules, to obtain agreement with measured pKa values and is therefore ready to be generalized to other solute molecules and solvents. From the computed pKa values, we obtained relative proton solvation energies, which agree very well with the proton solvation energies computed recently by ab initio methods, and used these energies in the present study.
Energy Technology Data Exchange (ETDEWEB)
Farthing, G. A.; Rimpf, L. M.
2014-04-30
The overall goal of this project, as originally proposed, was to optimize the formulation of a novel solvent as a critical enabler for the cost-effective, energy-efficient, environmentally-friendly capture of CO{sub 2} at coal-fired utility plants. Aqueous blends of concentrated piperazine (PZ) with other compounds had been shown to exhibit high rates of CO{sub 2} absorption, low regeneration energy, and other desirable performance characteristics during an earlier 5-year development program conducted by B&W. The specific objective of this project was to identify PZ-based solvent formulations that globally optimize the performance of coal-fired power plants equipped with CO{sub 2} scrubbing systems. While previous solvent development studies have tended to focus on energy consumption and absorber size, important issues to be sure, the current work seeks to explore, understand, and optimize solvent formulation across the full gamut of issues related to commercial application of the technology: capital and operating costs, operability, reliability, environmental, health and safety (EH&S), etc. Work on the project was intended to be performed under four budget periods. The objective of the work in the first budget period has been to identify several candidate formulations of a concentrated PZ-based solvent for detailed characterization and evaluation. Work in the second budget period would generate reliable and comprehensive property and performance data for the identified formulations. Work in the third budget period would quantify the expected performance of the selected formulations in a commercial CO{sub 2} scrubbing process. Finally, work in the fourth budget period would provide a final technology feasibility study and a preliminary technology EH&S assessment. Due to other business priorities, however, B&W has requested that this project be terminated at the end of the first budget period. This document therefore serves as the final report for this project. It
Prolonged reorganization of thiol-capped Au nanoparticles layered structures
Directory of Open Access Journals (Sweden)
Sarathi Kundu
2013-09-01
Full Text Available Prolonged reorganization behaviour of mono-, di-, tri- and multi-layer films of Au nanoparticles prepared by Langmuir-Blodgett method on hydrophobic Si(001 substrates have been studied by using X-ray scattering techniques. Out-of-plane study shows that although at the initial stage the reorganization occurs through the compaction of the films keeping the layered structure unchanged but finally all layered structures modify to monolayer structure. Due to this reorganization the Au density increases within the nanometer thick films. In-plane study shows that inside the reorganized films Au nanoparticles are distributed randomly and the particle size modifies as the metallic core of Au nanoparticles coalesces.
International Nuclear Information System (INIS)
Caldin, E.F.; Mateo, S.
1975-01-01
Rates and equilibrium constants have been determined for the proton-transfer reaction of 4-nitrophenylnitromethane, NO 2 C 6 H 4 CH 2 NO 2 , and its αα-deuterated analogue NO 2 C 6 H 4 CD 2 NO 2 , with the strong base tetramethylguanidine [HN=C(NMe 2 ) 2 ), at temperatures between -60 0 C and +65 0 in a range of aprotic solvents. Spectrophotometry and the stopped-flow technique were used. The reaction is a simple proton-transfer process leading to an ion-pair. The kinetic isotope effects are correlated with the polarity of the solvents, as measured by the dielectric constant or by the empirical parameter Esub(T). In the less polar solvents they are exceptionally large. In toluene, for example, at 25 0 C the rate ratio ksup(H)/ksup(D) = 45 +- 2, the activation energy difference Esub(a)sup(D) - Esub(a)sup(H) =4.3 +- 0.3 kcal molsup(-1) (16 kJ molsup(-1), and the ratio of the pre-exponential factors logsub(10) (Asup(D)/Asup(H)) = 1.5 +- 0.2+ and even larger values of logsub(10)(Asup(D)/Asup(H)) are found for mesitylene (1.94 +- 0.06) and cyclohexane (2.4 +- 0.2). Positive deviations from linear Arrhenius plots are found for these solvents. Tunnelling is the only interpretation that cannot account for these results. For the more polar solvents (dielectric constant 7 to 37), the isotope effects are closer to the range predicted by semi-classical theory. The isotope effects in all solvents have been fitted to Bell's equation for a parabolic barrier, and the barrier dimensions calculated for each solvent. The suggested interpretation of the results is that the solvent-solute interactions affect the height of the barrier and that motions of solvent molecules are coupled with the motion of the proton in the more polar solvents but not in the less polar ones; reorganization of solvent molecules accompanies the proton-transfer in the more polar solvents, but only electron-polarization in the less polar. Tunnelling has large effects in the less polar solvents, where the
Rotational reorganization of doped cholesteric liquid crystalline films
Eelkema, R.; M. Pollard, M.; Katsonis, N.; Vicario, J.; J. Broer, D.; Feringa, B.L.
2006-01-01
In this paper an unprecedented rotational reorganization of cholesteric liquid crystalline films is described. This rotational reorganization results from the conversion of a chiral molecular motor dopant to an isomer with a different helical twisting power, leading to a change in the cholesteric
Energy Technology Data Exchange (ETDEWEB)
Reed, John; Fanselow, Dan; Abbas, Charles; Sammons, Rhea; Kinchin, Christopher
2014-08-06
3M and Archer Daniels Midland (ADM) collaborated with the U.S. Department of Energy (DOE) to develop and demonstrate a novel membrane solvent extraction (MSE) process that can substantially reduce energy and water consumption in ethanol production, and accelerate the fermentation process. A cross-flow membrane module was developed, using porous membrane manufactured by 3M. A pilot process was developed that integrates fermentation, MSE and vacuum distillation. Extended experiments of 48-72 hours each were conducted to develop the process, verify its performance and begin establishing commercial viability.
Khan, Hadayat Ullah
2013-04-10
We demonstrate a new way to investigate and control the solvent vapor annealing of solution-cast organic semiconductor thin films. Solvent vapor annealing of spin-cast films of 6,13-bis(triisopropylsilylethynyl) pentacene (TIPS-Pn) is investigated in situ using quartz crystal microbalance with dissipation (QCM-D) capability, allowing us to monitor both solvent mass uptake and changes in the mechanical rigidity of the film. Using time-resolved grazing incidence wide angle X-ray scattering (GIWAXS) and complementary static atomic force microscopy (AFM), we demonstrate that solvent vapor annealing in the molecular regime can cause significant performance improvements in organic thin film transistors (OTFTs), whereas allowing the solvent to percolate and form a liquid phase results in catastrophic reorganization and dewetting of the film, making the process counterproductive. Using these lessons we devise processing conditions which prevent percolation of the adsorbed solvent vapor molecules for extended periods, thus extending the benefits of solvent vapor annealing and improving carrier mobility by nearly two orders of magnitude. Ultimately, it is demonstrated that QCM-D is a very powerful sensor of the state of the adsorbed solvent as well as the thin film, thus making it suitable for process development as well as in-line process monitoring both in laboratory and in future manufacturing settings. © 2013 American Chemical Society.
Khan, Hadayat Ullah; Li, Ruipeng; Ren, Yi; Chen, Long; Payne, Marcia M.; Bhansali, Unnat Sampatraj; Smilgies, Detlef Matthias; Anthony, John Edward; Amassian, Aram
2013-01-01
We demonstrate a new way to investigate and control the solvent vapor annealing of solution-cast organic semiconductor thin films. Solvent vapor annealing of spin-cast films of 6,13-bis(triisopropylsilylethynyl) pentacene (TIPS-Pn) is investigated in situ using quartz crystal microbalance with dissipation (QCM-D) capability, allowing us to monitor both solvent mass uptake and changes in the mechanical rigidity of the film. Using time-resolved grazing incidence wide angle X-ray scattering (GIWAXS) and complementary static atomic force microscopy (AFM), we demonstrate that solvent vapor annealing in the molecular regime can cause significant performance improvements in organic thin film transistors (OTFTs), whereas allowing the solvent to percolate and form a liquid phase results in catastrophic reorganization and dewetting of the film, making the process counterproductive. Using these lessons we devise processing conditions which prevent percolation of the adsorbed solvent vapor molecules for extended periods, thus extending the benefits of solvent vapor annealing and improving carrier mobility by nearly two orders of magnitude. Ultimately, it is demonstrated that QCM-D is a very powerful sensor of the state of the adsorbed solvent as well as the thin film, thus making it suitable for process development as well as in-line process monitoring both in laboratory and in future manufacturing settings. © 2013 American Chemical Society.
Energy-scales convergence for optimal and robust quantum transport in photosynthetic complexes
Energy Technology Data Exchange (ETDEWEB)
Mohseni, M. [Google Research, Venice, California 90291 (United States); Research Laboratory of Electronics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Shabani, A. [Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States); Department of Chemistry, University of California at Berkeley, Berkeley, California 94720 (United States); Lloyd, S. [Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Rabitz, H. [Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States)
2014-01-21
Underlying physical principles for the high efficiency of excitation energy transfer in light-harvesting complexes are not fully understood. Notably, the degree of robustness of these systems for transporting energy is not known considering their realistic interactions with vibrational and radiative environments within the surrounding solvent and scaffold proteins. In this work, we employ an efficient technique to estimate energy transfer efficiency of such complex excitonic systems. We observe that the dynamics of the Fenna-Matthews-Olson (FMO) complex leads to optimal and robust energy transport due to a convergence of energy scales among all important internal and external parameters. In particular, we show that the FMO energy transfer efficiency is optimum and stable with respect to important parameters of environmental interactions including reorganization energy λ, bath frequency cutoff γ, temperature T, and bath spatial correlations. We identify the ratio of k{sub B}λT/ℏγg as a single key parameter governing quantum transport efficiency, where g is the average excitonic energy gap.
Energy-scales convergence for optimal and robust quantum transport in photosynthetic complexes
International Nuclear Information System (INIS)
Mohseni, M.; Shabani, A.; Lloyd, S.; Rabitz, H.
2014-01-01
Underlying physical principles for the high efficiency of excitation energy transfer in light-harvesting complexes are not fully understood. Notably, the degree of robustness of these systems for transporting energy is not known considering their realistic interactions with vibrational and radiative environments within the surrounding solvent and scaffold proteins. In this work, we employ an efficient technique to estimate energy transfer efficiency of such complex excitonic systems. We observe that the dynamics of the Fenna-Matthews-Olson (FMO) complex leads to optimal and robust energy transport due to a convergence of energy scales among all important internal and external parameters. In particular, we show that the FMO energy transfer efficiency is optimum and stable with respect to important parameters of environmental interactions including reorganization energy λ, bath frequency cutoff γ, temperature T, and bath spatial correlations. We identify the ratio of k B λT/ℏγg as a single key parameter governing quantum transport efficiency, where g is the average excitonic energy gap
Halopentacenes: Promising Candidates for Organic Semiconductors
International Nuclear Information System (INIS)
Gong-He, Du; Zhao-Yu, Ren; Ji-Ming, Zheng; Ping, Guo
2009-01-01
We introduce polar substituents such as F, Cl, Br into pentacene to enhance the dissolubility in common organic solvents while retaining the high charge-carrier mobilities of pentacene. Geometric structures, dipole moments, frontier molecule orbits, ionization potentials and electron affinities, as well as reorganization energies of those molecules, and of pentacene for comparison, are successively calculated by density functional theory. The results indicate that halopentacenes have rather small reorganization energies (< 0.2 eV), and when the substituents are in position 2 or positions 2 and 9, they are polarity molecules. Thus we conjecture that they can easily be dissolved in common organic solvents, and are promising candidates for organic semiconductors. (condensed matter: electronicstructure, electrical, magnetic, and opticalproperties)
Energy Technology Data Exchange (ETDEWEB)
Robinson, Jerome R.; Gordon, Zachary; Booth, Corwin H.; Carroll, Patrick J.; Walsh, Patrick J.; Schelter, Eric J.
2014-06-24
Cerium compounds have played vital roles in organic, inorganic, and materials chemistry due to their reversible redox chemistry between trivalent and tetravalent oxidation states. However, attempts to rationally access molecular cerium complexes in both oxidation states have been frustrated by unpredictable reactivity in cerium(III) oxidation chemistry. Such oxidation reactions are limited by steric saturation at the metal ion, which can result in high energy activation barriers for electron transfer. An alternative approach has been realized using a rare earth/alkali metal/1,1'-BINOLate (REMB) heterobimetallic framework, which uses redox-inactive metals within the secondary coordination sphere to control ligand reorganization. The rational syntheses of functionalized cerium(IV) products and a mechanistic examination of the role of ligand reorganization in cerium(III) oxidation are presented.
International Nuclear Information System (INIS)
Yamashita, Kazuo; Kitamura, Mitsutaka; Imai, Hideo
1976-01-01
The modified Born equation was tentatively applied to estimate the electrostatic free energies of solvation of the electron in various polar solvents. The related data of halide ions and a datum of the hydration free energy of the electron obtained by radiation chemical studies were used for the numerical calculations. (auth.)
Energy Technology Data Exchange (ETDEWEB)
Zhou, Shenggao, E-mail: sgzhou@suda.edu.cn, E-mail: bli@math.ucsd.edu [Department of Mathematics and Mathematical Center for Interdiscipline Research, Soochow University, 1 Shizi Street, Jiangsu, Suzhou 215006 (China); Sun, Hui; Cheng, Li-Tien [Department of Mathematics, University of California, San Diego, La Jolla, California 92093-0112 (United States); Dzubiella, Joachim [Soft Matter and Functional Materials, Helmholtz-Zentrum Berlin, 14109 Berlin, Germany and Institut für Physik, Humboldt-Universität zu Berlin, 12489 Berlin (Germany); Li, Bo, E-mail: sgzhou@suda.edu.cn, E-mail: bli@math.ucsd.edu [Department of Mathematics and Quantitative Biology Graduate Program, University of California, San Diego, La Jolla, California 92093-0112 (United States); McCammon, J. Andrew [Department of Chemistry and Biochemistry, Department of Pharmacology, Howard Hughes Medical Institute, University of California, San Diego, La Jolla, California 92093-0365 (United States)
2016-08-07
Recent years have seen the initial success of a variational implicit-solvent model (VISM), implemented with a robust level-set method, in capturing efficiently different hydration states and providing quantitatively good estimation of solvation free energies of biomolecules. The level-set minimization of the VISM solvation free-energy functional of all possible solute-solvent interfaces or dielectric boundaries predicts an equilibrium biomolecular conformation that is often close to an initial guess. In this work, we develop a theory in the form of Langevin geometrical flow to incorporate solute-solvent interfacial fluctuations into the VISM. Such fluctuations are crucial to biomolecular conformational changes and binding process. We also develop a stochastic level-set method to numerically implement such a theory. We describe the interfacial fluctuation through the “normal velocity” that is the solute-solvent interfacial force, derive the corresponding stochastic level-set equation in the sense of Stratonovich so that the surface representation is independent of the choice of implicit function, and develop numerical techniques for solving such an equation and processing the numerical data. We apply our computational method to study the dewetting transition in the system of two hydrophobic plates and a hydrophobic cavity of a synthetic host molecule cucurbit[7]uril. Numerical simulations demonstrate that our approach can describe an underlying system jumping out of a local minimum of the free-energy functional and can capture dewetting transitions of hydrophobic systems. In the case of two hydrophobic plates, we find that the wavelength of interfacial fluctuations has a strong influence to the dewetting transition. In addition, we find that the estimated energy barrier of the dewetting transition scales quadratically with the inter-plate distance, agreeing well with existing studies of molecular dynamics simulations. Our work is a first step toward the
Influence of Solvent-Solvent and Solute-Solvent Interaction Properties on Solvent-Mediated Potential
International Nuclear Information System (INIS)
Zhou Shiqi
2005-01-01
A recently proposed universal calculational recipe for solvent-mediated potential is applied to calculate excess potential of mean force between two large Lennard-Jones (LJ) or hard core attractive Yukawa particles immersed in small LJ solvent bath at supercritical state. Comparison between the present prediction with a hypernetted chain approximation adopted for solute-solute correlation at infinitely dilute limit and existing simulation data shows high accuracy for the region with large separation, and qualitative reliability for the solute particle contact region. The calculational simplicity of the present recipe allows for a detailed investigation on the effect of the solute-solvent and solvent-solvent interaction details on the excess potential of mean force. The resultant conclusion is that gathering of solvent particles near a solute particle leads to repulsive excess PMF, while depletion of solvent particles away from the solute particle leads to attractive excess PMF, and minor change of the solvent-solvent interaction range has large influence on the excess PMF.
Solvent sorting in (mixed solvent electrolyte) systems: Time-resolved ...
Indian Academy of Sciences (India)
lar solvents as an effective single component dipo- lar liquid that is characterized ... and time (t) dependent solvation energy of mobile dipo- lar solute with density ..... Even though this way for modification of C is purely ad- hoc, the observation ...
Micro-Encapsulation of non-aqueous solvents for energy-efficient carbon capture
Energy Technology Data Exchange (ETDEWEB)
Stolaroff, Joshua K; Ye, Congwang; Oakdale, James [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Baker, Sarah; Nugyen, Du; Smith, William; Aines, Roger
2016-11-14
Here, we demonstrate micro-encapsulation of several promising designer solvents: an IL, PCIL, and CO2BOL. We develop custom polymers that cure by UV light in the presence of each solvent while maintaining high CO2 permeability. We use several new process strategies to accommodate the viscosity and phase changes. We then measure and compare the CO2 absorption rate and capacity as well as the multi-cycle performance of the encapsulated solvents. These results are compared with previous work on encapsulated sodium carbonate solution. The prospects for designer solvents to reduce the cost of post-combustion capture and the implications for process design with encapsulated solvents are discussed.
International Nuclear Information System (INIS)
Kireev, A.A.; Pak, T.G.; Bezuglyj, V.D.
1996-01-01
Solubilities of KClO 4 , RbClO 4 , CsClO 4 , (CH 3 ) 4 NClO 4 , (C 2 M 5 ) 4 NClO 4 in water and water-acetone mixtures are determined by the method of isothermal saturation at 298.15 K. Dissociation constants of alkali metal perchlorates are found by conductometric method. Solubility products and standard Gibbs energies of transfer of corresponding electrolytes from water into water-acetone solvents are calculated. The character of transfer Gibbs energy dependence on solvent composition is explained by preferred solvation of cations by acetone molecules and anions-by water molecules. Features of tetraalkyl ammonium ions are explained by large changes in energy of cavity formation for these ions
Expediting Scientific Data Analysis with Reorganization of Data
Energy Technology Data Exchange (ETDEWEB)
Byna, Surendra; Wu, Kesheng
2013-08-19
Data producers typically optimize the layout of data files to minimize the write time. In most cases, data analysis tasks read these files in access patterns different from the write patterns causing poor read performance. In this paper, we introduce Scientific Data Services (SDS), a framework for bridging the performance gap between writing and reading scientific data. SDS reorganizes data to match the read patterns of analysis tasks and enables transparent data reads from the reorganized data. We implemented a HDF5 Virtual Object Layer (VOL) plugin to redirect the HDF5 dataset read calls to the reorganized data. To demonstrate the effectiveness of SDS, we applied two parallel data organization techniques: a sort-based organization on a plasma physics data and a transpose-based organization on mass spectrometry imaging data. We also extended the HDF5 data access API to allow selection of data based on their values through a query interface, called SDS Query. We evaluated the execution time in accessing various subsets of data through existing HDF5 Read API and SDS Query. We showed that reading the reorganized data using SDS is up to 55X faster than reading the original data.
Filming the Birth of Molecules and Accompanying Solvent Rearrangement
DEFF Research Database (Denmark)
Lee, Jae Hyuk; Wulff, Michael; Bratos, Savo
2013-01-01
Molecules are often born with high energy and large-amplitude vibrations. In solution, a newly formed molecule cools down by transferring energy to the surrounding solvent molecules. The progression of the molecular and solute−solvent cage structure during this fundamental process has been elusiv...
Solvent effect on Rb+ to K+ ion mutation: Monte Carlo simulation study
International Nuclear Information System (INIS)
Kim, Hag Sung
2000-01-01
The solvent effects on the relative free energies of solvation and the difference in partition coefficients (log P) for Rb + to K + mutation in several solvents have been investigated using Monte Carlo simulation (MCS) of statistical perturbation theory (SPT). In comparing the relative free energies for interconversion of one ion pair, Rb + to K + , in H 2 O (TIP4P) in this study with the relative free energies of the computer simulations and the experimental, we found that the figure in this study is -5.00 ± 0.11 kcal/mol. There is good agreement among various studies, taking into account both methods used to obtain the hydration free energies and standard deviations. There is also good agreement between the calculated structural properties of this study and the simulations, ab initio and the experimental results. We have explained the deviation of the relationship between the free energy difference and the Onsager dielectric function of solvents by the electron pair donor properties of the solvents. For the Rb + and K + ion pair, the Onsager dielectric function of solvents (or solvent permittivity), donor number of solvent and the differences in solvation dominate the differences in the relative free energies of solvation and partition coefficients
Mikhailova, Valentina A; Malykhin, Roman E; Ivanov, Anatoly I
2018-05-16
To elucidate the regularities inherent in the kinetics of ultrafast charge recombination following photoinduced charge separation in donor-acceptor dyads in solutions, the simulations of the kinetics have been performed within the stochastic multichannel point-transition model. Increasing the solvent relaxation time scales has been shown to strongly vary the dependence of the charge recombination rate constant on the free energy gap. In slow relaxing solvents the non-equilibrium charge recombination occurring in parallel with solvent relaxation is very effective so that the charge recombination terminates at the non-equilibrium stage. This results in a crucial difference between the free energy gap laws for the ultrafast charge recombination and the thermal charge transfer. For the thermal reactions the well-known Marcus bell-shaped dependence of the rate constant on the free energy gap is realized while for the ultrafast charge recombination only a descending branch is predicted in the whole area of the free energy gap exceeding 0.2 eV. From the available experimental data on the population kinetics of the second and first excited states for a series of Zn-porphyrin-imide dyads in toluene and tetrahydrofuran solutions, an effective rate constant of the charge recombination into the first excited state has been calculated. The obtained rate constant being very high is nearly invariable in the area of the charge recombination free energy gap from 0.2 to 0.6 eV that supports the theoretical prediction.
76 FR 71919 - Corporate Reorganizations; Allocation of Basis in “All Cash D” Reorganizations
2011-11-21
... issuing temporary regulations that provide guidance regarding the determination of the basis of stock or securities in a reorganization where no stock or securities of the issuing corporation is issued and... the share of stock of the issuing corporation to which the basis, if any, of the stock or securities...
Control of Electron Transfer from Lead-Salt Nanocrystals to TiO 2
Hyun, Byung-Ryool; Bartnik, A. C.; Sun, Liangfeng; Hanrath, Tobias; Wise, F. W.
2011-01-01
The roles of solvent reorganization energy and electronic coupling strength on the transfer of photoexcited electrons from PbS nanocrystals to TiO 2 nanoparticles are investigated. We find that the electron transfer depends only weakly
Directory of Open Access Journals (Sweden)
Katherine G. Akers
2009-01-01
Full Text Available In humans, hippocampal damage typically produces temporally graded retrograde amnesia, with relative sparing of remote memories compared to recent memories. This observation led to the idea that as memories age, they are reorganized in a time-dependent manner. Here, we evaluate evidence for time-dependent memory reorganization in animal models. We conclude that, although hippocampal lesions may not always produce temporal gradients under all conditions, studies using alternate experimental approaches consistently support the idea that memories reorganize over time—becoming less dependent on the hippocampus and more dependent on a cortical network. We further speculate on the processes that drive memory reorganization such as sleep, memory reactivation, synaptic plasticity, and neurogenesis.
Anion-π aromatic neutral tweezers complexes: are they stable in polar solvents?
Sánchez-Lozano, Marta; Otero, Nicolás; Hermida-Ramón, Jose M; Estévez, Carlos M; Mandado, Marcos
2011-03-17
The impact of the solvent environment on the stabilization of the complexes formed by fluorine (T-F) and cyanide (T-CN) substituted tweezers with halide anions has been investigated theoretically. The study was carried out using computational methodologies based on density functional theory (DFT) and symmetry adapted perturbation theory (SAPT). Interaction energies were obtained at the M05-2X/6-31+G* level. The obtained results show a large stability of the complexes in solvents with large dielectric constant and prove the suitability of these molecular tweezers as potential hosts for anion recognition in solution. A detailed analysis of the effects of the solvent on the electron withdrawing ability of the substituents and its influence on the complex stability has been performed. In particular, the interaction energy in solution was split up into intermonomer and solvent-complex terms. In turn, the intermonomer interaction energy was partitioned into electrostatic, exchange, and polarization terms. Polar resonance structures in T-CN complexes are favored by polar solvents, giving rise to a stabilization of the intermonomer interaction, the opposite is found for T-F complexes. The solvent-complex energy increases with the polarity of the solvent in T-CN complexes, nonetheless the energy reaches a maximum and then decreases slowly in T-F complexes. An electron density analysis was also performed before and after complexation, providing an explanation to the trends followed by the interaction energies and their different components in solution.
Ions, solutes and solvents, oh my!
Energy Technology Data Exchange (ETDEWEB)
Kemp, Daniel David [Iowa State Univ., Ames, IA (United States)
2009-08-01
Modern methods in ab initio quantum mechanics have become efficient and accurate enough to study many gas-phase systems. However, chemists often work in the solution phase. The presence of solvent molecules has been shown to affect reaction mechanisms1, lower reaction energy barriers2, participate in energy transfer with the solute3 and change the physical properties of the solute4. These effects would be overlooked in simple gas phase calculations. Careful study of specific solvents and solutes must be done in order to fully understand the chemistry of the solution phase. Water is a key solvent in chemical and biological applications. The properties of an individual water molecule (a monomer) and the behavior of thousands of molecules (bulk solution) are well known for many solvents. Much is also understood about aqueous microsolvation (small clusters containing ten water molecules or fewer) and the solvation characteristics when bulk water is chosen to solvate a solute. However, much less is known about how these properties behave as the cluster size transitions from the microsolvated cluster size to the bulk. This thesis will focus on species solvated with water clusters that are large enough to exhibit the properties of the bulk but small enough to consist of fewer than one hundred solvent molecules. New methods to study such systems will also be presented.
Atasoy, Selen; Roseman, Leor; Kaelen, Mendel; Kringelbach, Morten L; Deco, Gustavo; Carhart-Harris, Robin L
2017-12-15
Recent studies have started to elucidate the effects of lysergic acid diethylamide (LSD) on the human brain but the underlying dynamics are not yet fully understood. Here we used 'connectome-harmonic decomposition', a novel method to investigate the dynamical changes in brain states. We found that LSD alters the energy and the power of individual harmonic brain states in a frequency-selective manner. Remarkably, this leads to an expansion of the repertoire of active brain states, suggestive of a general re-organization of brain dynamics given the non-random increase in co-activation across frequencies. Interestingly, the frequency distribution of the active repertoire of brain states under LSD closely follows power-laws indicating a re-organization of the dynamics at the edge of criticality. Beyond the present findings, these methods open up for a better understanding of the complex brain dynamics in health and disease.
26 CFR 54.4980B-9 - Business reorganizations and employer withdrawals from multiemployer plans.
2010-04-01
...-9 Business reorganizations and employer withdrawals from multiemployer plans. The following... multiemployer plans: Q-1: For purposes of this section, what are a business reorganization, a stock sale, and an... 26 Internal Revenue 17 2010-04-01 2010-04-01 false Business reorganizations and employer...
Organic solvent topical report
International Nuclear Information System (INIS)
COWLEY, W.L.
1999-01-01
This report provides the basis for closing the organic solvent safety issue. Sufficient information is presented to conclude that risk posed by an organic solvent fire is within risk evaluation guidelines. This report updates information contained in Analysis of Consequences of Postulated Solvent Fires in Hanford Site Waste Tanks. WHC-SD-WM-CN-032. Rev. 0A (Cowley et al. 1996). However, this document will not replace Cowley et al (1996) as the primary reference for the Basis for Interim Operation (BIO) until the recently submitted BIO amendment (Hanson 1999) is approved by the US Department of Energy. This conclusion depends on the use of controls for preventing vehicle fuel fires and for limiting the use of flame cutting in areas where hot metal can fall on the waste surface.The required controls are given in the Tank Waste Remediation System Technical Safety Requirements (Noorani 1997b). This is a significant change from the conclusions presented in Revision 0 of this report. Revision 0 of this calcnote concluded that some organic solvent fire scenarios exceeded risk evaluation guidelines, even with controls imposed
Organic solvent topical report
Energy Technology Data Exchange (ETDEWEB)
COWLEY, W.L.
1999-05-13
This report provides the basis for closing the organic solvent safety issue. Sufficient information is presented to conclude that risk posed by an organic solvent fire is within risk evaluation guidelines. This report updates information contained in Analysis of Consequences of Postulated Solvent Fires in Hanford Site Waste Tanks. WHC-SD-WM-CN-032. Rev. 0A (Cowley et al. 1996). However, this document will not replace Cowley et al (1996) as the primary reference for the Basis for Interim Operation (BIO) until the recently submitted BIO amendment (Hanson 1999) is approved by the US Department of Energy. This conclusion depends on the use of controls for preventing vehicle fuel fires and for limiting the use of flame cutting in areas where hot metal can fall on the waste surface.The required controls are given in the Tank Waste Remediation System Technical Safety Requirements (Noorani 1997b). This is a significant change from the conclusions presented in Revision 0 of this report. Revision 0 of this calcnote concluded that some organic solvent fire scenarios exceeded risk evaluation guidelines, even with controls imposed.
Directory of Open Access Journals (Sweden)
Chulkov Vitaliy Olegovich
2012-10-01
Full Text Available The objective of this scientific research is to develop a theoretical model of organizational and technology-related processes of reorganization of industrial enterprises, as well as their interaction. Multipoint logic notions of growth and interaction phases are used as research methods. The author describes the basic stages of reorganization, the life cycle of industrial enterprises and the cycle of their transformation. The processes are presented as an infographical image that represents a concentric model of interaction. This concentric model represents interaction between two or more phases. The process is entitled infografical modeling on the polyfunctional level. The concentric model moves both clockwise and anti-clockwise. Basic organizational and technological processes of reorganization of industrial enterprises that include decision making in terms of expediency of reorganization, design, construction, and performance of industrial enterprises at full capacity, and further operation of the industrial enterprise are described in the paper. Attainment of this objective, namely, reorganization of an industrial enterprise, involves a huge amount of resources, including labour resources that need interaction with all parties of reorganization; therefore, the concentric model of interaction describing the basic cycle of reorganization, the life cycle of an industrial enterprise and the cycle of its conversion is a trustworthy representation of this process. The proposed concentric model of interaction should be used in the design of organizational and technology-related processes for integrated consideration of reorganization of enterprises required to understand and improve the efficiency of reorganizations and to control the reorganization of industrial facilities.
Solvent properties of hydrazine in the preparation of metal chalcogenide bulk materials and films.
Yuan, Min; Mitzi, David B
2009-08-21
A combination of unique solvent properties of hydrazine enables the direct dissolution of a range of metal chalcogenides at ambient temperature, rendering this an extraordinarily simple and soft synthetic approach to prepare new metal chalcogenide-based materials. The extended metal chalcogenide parent framework is broken up during this process, and the resulting metal chalcogenide building units are re-organized into network structures (from 0D to 3D) based upon their interactions with the hydrazine/hydrazinium moieties. This Perspective will review recent crystal and materials chemistry developments within this family of compounds and will briefly discuss the utility of this approach in metal chalcogenide thin-film deposition.
Next Generation Solvent Development for Caustic-Side Solvent Extraction of Cesium
Energy Technology Data Exchange (ETDEWEB)
Moyer, Bruce A. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Birdwell, Joseph F. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Bonnesen, Peter V. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Bruffey, Stephanie [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
2014-03-01
This report summarizes the FY 2010 and 2011 accomplishments at Oak Ridge National Laboratory (ORNL) in developing the Next Generation Caustic-Side Solvent Extraction (NG-CSSX) process, referred to commonly as the Next Generation Solvent (NGS), under funding from the U.S. Department of Energy, Office of Environmental Management (DOE-EM), Office of Technology Innovation and Development. The primary product of this effort is a process solvent and preliminary flowsheet capable of meeting a target decontamination factor (DF) of 40,000 for worst-case Savannah River Site (SRS) waste with a concentration factor of 15 or higher in the 18-stage equipment configuration of the SRS Modular Caustic-Side Solvent Extraction Unit (MCU). In addition, the NG-CSSX process may be readily adapted for use in the SRS Salt Waste Processing Facility (SWPF) or in supplemental tank-waste treatment at Hanford upon appropriate solvent or flowsheet modifications. Efforts in FY 2010 focused on developing a solvent composition and process flowsheet for MCU implementation. In FY 2011 accomplishments at ORNL involved a wide array of chemical-development activities and testing up through single-stage hydraulic and mass-transfer tests in 5-cm centrifugal contactors. Under subcontract from ORNL, Argonne National Laboratory (ANL) designed a preliminary flowsheet using ORNL cesium distribution data, and Tennessee Technological University confirmed a chemical model for cesium distribution ratios (DCs) as a function of feed composition. Inter laboratory efforts were coordinated with complementary engineering tests carried out (and reported separately) by personnel at Savannah River National Laboratory (SRNL) and Savannah River Remediation (SRR) with helpful advice by Parsons Engineering and General Atomics on aspects of possible SWPF implementation.
Directory of Open Access Journals (Sweden)
BRATISLAV Ž. JOVANOVIĆ
2009-12-01
Full Text Available The rate constants for the reactions of diazodiphenylmethane (DDM with 6-substituted nicotinic acids in aprotic solvents at 30 °C were determined. The obtained second order rate constants in aprotic solvents, together with literature data for benzoic and nicotinic acids in protic solvents, were used for the calculation of solvent effects, employing the Kamlet-Taft solvatochromic equation (linear solvation energy relationship – LSER in the form: log k = log k0 + s* + a + b. The correlations of the kinetic data were performed by means of multiple linear regression analysis taking appropriate solvent parameters. The sign of the equation coefficients (s, a and b were in agreement with the postulated reaction mechanism, and the mode of the solvent influences on the reaction rate is discussed based on the correlation results. A similar contribution of the non-specific solvent effect and electrophilic solvation was observed for all acids, while the highest contribution of nucleophilic solvation was influenced by their high acidity. Correlation analysis of the rate data with substituent p parameters in an appropriate solvent using the Hammett equation was also performed. The substituent effect on the acid reactivity was higher in aprotic solvents of higher dipolarity/polarizability. The mode of the transmission of the substituent effect is discussed in light of the contribution of solute–solvent interaction on the acid reactivity.
Cox, Courtney E.; Phifer, Jeremy R.; Ferreira da Silva, Larissa; Gonçalves Nogueira, Gabriel; Ley, Ryan T.; O'Loughlin, Elizabeth J.; Pereira Barbosa, Ana Karolyne; Rygelski, Brett T.; Paluch, Andrew S.
2017-02-01
Solubility parameter based methods have long been a valuable tool for solvent formulation and selection. Of these methods, the MOdified Separation of Cohesive Energy Density (MOSCED) has recently been shown to correlate well the equilibrium solubility of multifunctional non-electrolyte solids. However, before it can be applied to a novel solute, a limited amount of reference solubility data is required to regress the necessary MOSCED parameters. Here we demonstrate for the solutes methylparaben, ethylparaben, propylparaben, butylparaben, lidocaine and ephedrine how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here the SMD or SM8 solvation model, can instead be used to generate the necessary reference data, resulting in a predictive flavor of MOSCED. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. We find the method is able to well correlate the (mole fraction) equilibrium solubility in non-aqueous solvents over four orders of magnitude with good quantitative agreement.
NMR and Solvent Effect Study on the Thymine-Adenine-Thymine ...
African Journals Online (AJOL)
... discussed about the plotted graphs of relative energies versus dielectric constants of our considered solvents. Thus, we can drastically conclude that the dielectric permittivity of the solvent is a key factor that determines the chemical behavior of DNA in solution. Keywords: TAT sequence; solvent effect; NMR parameters; ...
Lidzba, Karen; de Haan, Bianca; Wilke, Marko; Krägeloh-Mann, Ingeborg; Staudt, Martin
2017-10-01
Pre- or perinatally acquired ("congenital") left-hemispheric brain lesions can be compensated for by reorganizing language into homotopic brain regions in the right hemisphere. Language comprehension may be hemispherically dissociated from language production. We investigated the lesion characteristics driving inter-hemispheric reorganization of language comprehension and language production in 19 patients (7-32years; eight females) with congenital left-hemispheric brain lesions (periventricular lesions [n=11] and middle cerebral artery infarctions [n=8]) by fMRI. 16/17 patients demonstrated reorganized language production, while 7/19 patients had reorganized language comprehension. Lesions to the insular cortex and the temporo-parietal junction (predominantly supramarginal gyrus) were significantly more common in patients in whom both, language production and comprehension were reorganized. These areas belong to the dorsal stream of the language network, participating in the auditory-motor integration of language. Our data suggest that the integrity of this stream might be crucial for a normal left-lateralized language development. Copyright © 2017. Published by Elsevier Inc.
Grant, Meagan; Jakubowski, William; Nelson, Gunnar; Drapes, Chloe; Baruth, A.
Solvent vapor annealing is a less time and energy intensive method compared to thermal annealing, to direct the self-assembly of block polymer thin films. Periodic nanostructures have applications in ultrafiltration, magnetic arrays, or other structures with nanometer dimensions, driving its continued interest. Our goal is to create thin films with hexagonally packed, perpendicular aligned cylinders of poly(lactide) in a poly(styrene) matrix that span the thickness of the film with low anneal times and low defect densities, all with high reproducibility, where the latter is paramount. Through the use of our computer-controlled, pneumatically-actuated, purpose-built solvent vapor annealing chamber, we have the ability to monitor and control vapor pressure, solvent concentration within the film, and solvent evaporation rate with unprecedented precision and reliability. Focusing on evaporation, we report on two previously unexplored areas, chamber pressure during solvent evaporation and the flow rate of purging gas aiding the evaporation. We will report our exhaustive results following atomic force microscopy analysis of films exposed to a wide range of pressures and flow rates. Reliably achieving well-ordered films, while occurring within a large section of this parameter space, was correlated with high-flow evaporation rates and low chamber pressures. These results have significant implications on other methods of solvent annealing, including ``jar'' techniques.
Auditory cross-modal reorganization in cochlear implant users indicates audio-visual integration.
Stropahl, Maren; Debener, Stefan
2017-01-01
There is clear evidence for cross-modal cortical reorganization in the auditory system of post-lingually deafened cochlear implant (CI) users. A recent report suggests that moderate sensori-neural hearing loss is already sufficient to initiate corresponding cortical changes. To what extend these changes are deprivation-induced or related to sensory recovery is still debated. Moreover, the influence of cross-modal reorganization on CI benefit is also still unclear. While reorganization during deafness may impede speech recovery, reorganization also has beneficial influences on face recognition and lip-reading. As CI users were observed to show differences in multisensory integration, the question arises if cross-modal reorganization is related to audio-visual integration skills. The current electroencephalography study investigated cortical reorganization in experienced post-lingually deafened CI users ( n = 18), untreated mild to moderately hearing impaired individuals (n = 18) and normal hearing controls ( n = 17). Cross-modal activation of the auditory cortex by means of EEG source localization in response to human faces and audio-visual integration, quantified with the McGurk illusion, were measured. CI users revealed stronger cross-modal activations compared to age-matched normal hearing individuals. Furthermore, CI users showed a relationship between cross-modal activation and audio-visual integration strength. This may further support a beneficial relationship between cross-modal activation and daily-life communication skills that may not be fully captured by laboratory-based speech perception tests. Interestingly, hearing impaired individuals showed behavioral and neurophysiological results that were numerically between the other two groups, and they showed a moderate relationship between cross-modal activation and the degree of hearing loss. This further supports the notion that auditory deprivation evokes a reorganization of the auditory system
Auditory cross-modal reorganization in cochlear implant users indicates audio-visual integration
Directory of Open Access Journals (Sweden)
Maren Stropahl
2017-01-01
Full Text Available There is clear evidence for cross-modal cortical reorganization in the auditory system of post-lingually deafened cochlear implant (CI users. A recent report suggests that moderate sensori-neural hearing loss is already sufficient to initiate corresponding cortical changes. To what extend these changes are deprivation-induced or related to sensory recovery is still debated. Moreover, the influence of cross-modal reorganization on CI benefit is also still unclear. While reorganization during deafness may impede speech recovery, reorganization also has beneficial influences on face recognition and lip-reading. As CI users were observed to show differences in multisensory integration, the question arises if cross-modal reorganization is related to audio-visual integration skills. The current electroencephalography study investigated cortical reorganization in experienced post-lingually deafened CI users (n = 18, untreated mild to moderately hearing impaired individuals (n = 18 and normal hearing controls (n = 17. Cross-modal activation of the auditory cortex by means of EEG source localization in response to human faces and audio-visual integration, quantified with the McGurk illusion, were measured. CI users revealed stronger cross-modal activations compared to age-matched normal hearing individuals. Furthermore, CI users showed a relationship between cross-modal activation and audio-visual integration strength. This may further support a beneficial relationship between cross-modal activation and daily-life communication skills that may not be fully captured by laboratory-based speech perception tests. Interestingly, hearing impaired individuals showed behavioral and neurophysiological results that were numerically between the other two groups, and they showed a moderate relationship between cross-modal activation and the degree of hearing loss. This further supports the notion that auditory deprivation evokes a reorganization of the
Attachment reorganization following divorce: normative processes and individual differences.
Sbarra, David A; Borelli, Jessica L
2018-03-21
This paper uses attachment theory as a lens for reviewing contemporary research on how adults cope with marital separation and loss. The first section of the paper discusses the process of normative attachment reorganization, or the psychology of adaptive grief responses following relationship transitions. We argue that changes two processes, in particular, can be uses to track changes in this normative reorganization process: narrative coherence and self-concept clarity. The second section of the paper suggest that individual differences in attachment anxiety and avoidance shape the variability in this normative reorganization process, largely as a result of the characteristic ways in which these styles organize emotion-regulatory tendencies. The paper closes with a series of integrative questions for future research, including a call for new studies aimed at understanding under what contexts anxiety and avoidance may be adaptive in promoting emotion recovery to separation and divorce experiences. Copyright © 2018 Elsevier Ltd. All rights reserved.
Chen, Yi; Zhang, Hui; Zhou, Wenzhao; Deng, Chao; Liao, Jian
2018-06-01
This study set out with the aim of investigating the solvent effects on dimethyl phthalate (DMP) using FTIR characterization, solvent parameter correlation and DFT calculation. DMP exposed to 17 organic solvents manifested varying shift in the carbonyl stretching vibration frequency (νCdbnd O). Non-alkanols induced Band I and alkanols produced Band I and Band II. Through correlating the νCdbnd O with the empirical solvent scales including acceptor parameter (AN), Schleyer's linear free energy parameter (G), and linear free salvation energy relationships (LSER), Band I was mainly ascribed to non-specific effects from either non-alkanols or alkanol polymers ((alkanol)n). νCdbnd O of the latter indicated minor red shift and less variability compared to the former. An assumption was made and validated about the sequestering of hydroxyl group by the bulky hydrophobic chain in (alkanol)n, creating what we refer to as "screening effects". Ab initio calculation, on the other hand, provided insights for possible hydrogen binding between DMP and (ethanol)n or between ethanol monomers. The two components of Band I observed in inert solvents were assigned to the two Cdbnd O groups adopting differentiated conformations. This in turn prompted our consideration that hydrogen binding was highly selective in favor of lowly associated (alkanol)n and the particular Cdbnd O group having relatively less steric hindrance and stronger electron-donating capacity. Band II was therefore believed to derive from hydrogen-bond interactions mainly in manner of 1:1 and 1:2 DMP-(alkanol)n complexes.
Next Generation Solvent (NGS): Development for Caustic-Side Solvent Extraction of Cesium
Energy Technology Data Exchange (ETDEWEB)
Moyer, Bruce A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Birdwell, Jr, Joseph F. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Bonnesen, Peter V. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Bruffey, Stephanie H. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Delmau, Laetitia Helene [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Duncan, Nathan C. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Ensor, Dale [Tennessee Technological Univ., Cookeville, TN (United States); Hill, Talon G. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Lee, Denise L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Rajbanshi, Arbin [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Roach, Benjamin D. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Szczygiel, Patricia L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Sloop, Jr., Frederick V. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Stoner, Erica L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Williams, Neil J. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
2014-03-01
This report summarizes the FY 2010 and 2011 accomplishments at Oak Ridge National Laboratory (ORNL) in developing the Next Generation Caustic-Side Solvent Extraction (NG-CSSX) process, referred to commonly as the Next Generation Solvent (NGS), under funding from the U.S. Department of Energy, Office of Environmental Management (DOE-EM), Office of Technology Innovation and Development. The primary product of this effort is a process solvent and preliminary flowsheet capable of meeting a target decontamination factor (DF) of 40,000 for worst-case Savannah River Site (SRS) waste with a concentration factor of 15 or higher in the 18-stage equipment configuration of the SRS Modular Caustic-Side Solvent Extraction Unit (MCU). In addition, the NG-CSSX process may be readily adapted for use in the SRS Salt Waste Processing Facility (SWPF) or in supplemental tank-waste treatment at Hanford upon appropriate solvent or flowsheet modifications. Efforts in FY 2010 focused on developing a solvent composition and process flowsheet for MCU implementation. In FY 2011 accomplishments at ORNL involved a wide array of chemical-development activities and testing up through single-stage hydraulic and mass-transfer tests in 5-cm centrifugal contactors. Under subcontract from ORNL, Argonne National Laboratory (ANL) designed a preliminary flowsheet using ORNL cesium distribution data, and Tennessee Technological University confirmed a chemical model for cesium distribution ratios (DCs) as a function of feed composition. Interlaboratory efforts were coordinated with complementary engineering tests carried out (and reported separately) by personnel at Savannah River National Laboratory (SRNL) and Savannah River Remediation (SRR) with helpful advice by Parsons Engineering and General Atomics on aspects of possible SWPF implementation.
Bamgbopa, Musbaudeen O.; Almheiri, Saif
2017-02-01
The importance of the choice of solvent in a non-aqueous redox flow battery (NARFB) cannot be overemphasized. Several studies demonstrated the influence of the solvent on electrolyte performance in terms of reaction rates, energy/power densities, and efficiencies. In this work, we investigate capacity decay as a direct consequence of varying reactant crossover rates through membranes in different solvent environments. Specifically, we demonstrate the superiority of an 84/16 vol% acetonitrile/1,3 dioxolane solvent mixture over pure acetonitrile in terms of energy efficiency (up to 89%) and capacity retention for vanadium NARFBs - while incorporating a Nafion 115 membrane. The permeability of Nafion to the vanadium acetylacetonate active species is an order of magnitude lower when pure acetonitrile is replaced by the solvent mixture. A method to estimate relative membrane permeability is formulated from numerical analysis of self-discharge experimental data. Furthermore, tests on a modified Nafion/SiO2 membrane, which generally offered low species permeability, also show that different solvents alter membrane permeability. Elemental and morphological analyses of cycled Nafion and NafionSi membranes in different solvent environments indicate that different crossover rates induced by the choice of solvent during cycling are due to changes in the membrane microstructure, intrinsic permeability, swelling rates, and chemical stability.
Local Alternative for Energy Supply : Performance Assessment of Integrated Community Energy Systems
Koirala, B.P.; Chaves Avila, J.P.; Gomez, T.; Hakvoort, R.A.; Herder, P.M.
2016-01-01
Integrated community energy systems (ICESs) are emerging as a modern development to re-organize local energy systems allowing simultaneous integration of distributed energy resources (DERs) and engagement of local communities. Although local energy initiatives, such as ICESs are rapidly emerging due
International Nuclear Information System (INIS)
Wang Weiwei; Liu Hanqiu
2013-01-01
In the recent years, with the development of functional magnetic resonance imaging technology the brain plasticity and functional reorganization are hot topics in the central nervous system imaging studies. Brain functional reorganization and rehabilitation after peripheral nerve injury may have certain regularity. In this paper, the progress of brain functional magnetic resonance imaging technology and its applications in the world wide clinical and experimental researches of the brain functional reorganization after peripheral nerve injury is are reviewed. (authors)
Limitations to Plasticity of Language Network Reorganization in Localization Related Epilepsy
Mbwana, J.; Berl, M. M.; Ritzl, E. K.; Rosenberger, L.; Mayo, J.; Weinstein, S.; Conry, J. A.; Pearl, P. L.; Shamim, S.; Moore, E. N.; Sato, S.; Vezina, L. G.; Theodore, W. H.; Gaillard, W. D.
2009-01-01
Neural networks for processing language often are reorganized in patients with epilepsy. However, the extent and location of within and between hemisphere re-organization are not established. We studied 45 patients, all with a left hemisphere seizure focus (mean age 22.8, seizure onset 13.3), and 19 normal controls (mean age 24.8) with an fMRI…
Directory of Open Access Journals (Sweden)
Hidehiko Okamoto
2018-01-01
Full Text Available Neurophysiological and neuroimaging data suggest that the brains of not only children but also adults are reorganized based on sensory inputs and behaviors. Plastic changes in the brain are generally beneficial; however, maladaptive cortical reorganization in the auditory cortex may lead to hearing disorders such as tinnitus and hyperacusis. Recent studies attempted to noninvasively visualize pathological neural activity in the living human brain and reverse maladaptive cortical reorganization by the suitable manipulation of auditory inputs in order to alleviate detrimental auditory symptoms. The effects of the manipulation of auditory inputs on maladaptively reorganized brain were reviewed herein. The findings obtained indicate that rehabilitation therapy based on the manipulation of auditory inputs is an effective and safe approach for hearing disorders. The appropriate manipulation of sensory inputs guided by the visualization of pathological brain activities using recent neuroimaging techniques may contribute to the establishment of new clinical applications for affected individuals.
Advanced Low Energy Enzyme Catalyzed Solvent for CO2 Capture
Energy Technology Data Exchange (ETDEWEB)
Zaks, Alex [Akermin Inc., St. Louis, MO (United States); Reardon, John [Akermin Inc., St. Louis, MO (United States)
2013-09-30
A proof-of-concept biocatalyst enhanced solvent process was developed and demonstrated in an integrated bench-scale system using coal post combustion flue gas. The biocatalyst was deployed as a coating on M500X structured packing. Rate enhancement was evaluated using a non-volatile and non-toxic 20 wt% potassium carbonate solution. Greater than 500-fold volumetric scale-up from laboratory to bench scale was demonstrated in this project. Key technical achievements included: 10-fold mass transfer enhancement demonstrated in laboratory testing relative to blank potassium carbonate at 45°C; ~ 7-fold enhancement over blank in bench-scale field testing at National Carbon Capture Center; aerosol emissions were below detection limits (< 0.8 ppm); 90% capture was demonstrated at ~19.5 Nm3/hr (dry basis); and ~ 80% CO2 capture was demonstrated at ~ 30 Nm3/hr (dry basis) for more than 2800-hrs on flue gas with minimal detectible decline in activity. The regeneration energy requirement was 3.5 GJ/t CO2 for this solvent, which was below the target of <2.1 GJ/t CO2. Bench unit testing revealed kinetic limitations in the un-catalyzed stripper at around 85°C, but process modeling based on bench unit data showed that equivalent work of less than 300 kWh/t CO2 including all CO2 compression can be achieved at lower temperature stripping conditions. Cost analysis showed that 20% potassium carbonate in a basic solvent flow sheet with biocatalyst coated packing has economic performance comparable to the reference NETL Case-12, 30% MEA. A detailed techno-economic analysis indicated that addition of catalyst in the stripper could reduce the cost of capture by ~6% and cost of avoided CO2 by ~10% below reference NETL Case-12. Based on these results, a directional plan was identified to reduce the cost of CO2 capture in future work.
Energy Technology Data Exchange (ETDEWEB)
Pearson, Jeremy [Department of Chemical Engineering and Materials Science - University of California Irvine, 916 Engineering Tower, Irvine, CA, 92697 (United States); Miller, George [Department of Chemistry- University of California Irvine, 2046D PS II, Irvine, CA, 92697 (United States); Nilsson, Mikael [Department of Chemical Engineering and Materials Science - University of California Irvine, 916 Engineering Tower, Irvine, CA, 92697 (United States)
2013-07-01
Treatment of used nuclear fuel through solvent extraction separation processes is hindered by radiolytic damage from radioactive isotopes present in used fuel. The nature of the damage caused by the radiation may depend on the radiation type, whether it be low linear energy transfer (LET) such as gamma radiation or high LET such as alpha radiation. Used nuclear fuel contains beta/gamma emitting isotopes but also a significant amount of transuranics which are generally alpha emitters. Studying the respective effects on matter of both of these types of radiation will allow for accurate prediction and modeling of process performance losses with respect to dose. Current studies show that alpha radiation has milder effects than that of gamma. This is important to know because it will mean that solvent extraction solutions exposed to alpha radiation may last longer than expected and need less repair and replacement. These models are important for creating robust, predictable, and economical processes that have strong potential for mainstream adoption on the commercial level. The effects of gamma radiation on solvent extraction ligands have been more extensively studied than the effects of alpha radiation. This is due to the inherent difficulty in producing a sufficient and confluent dose of alpha particles within a sample without leaving the sample contaminated with long lived radioactive isotopes. Helium ion beam and radioactive isotope sources have been studied in the literature. We have developed a method for studying the effects of high LET radiation in situ via {sup 10}B activation and the high LET particles that result from the {sup 10}B(n,a){sup 7}Li reaction which follows. Our model for dose involves solving a partial differential equation representing absorption by 10B of an isentropic field of neutrons penetrating a sample. This method has been applied to organic solutions of TBP and CMPO, two ligands common in TRU solvent extraction treatment processes. Rates
Homeland Security: Scope of the Secretary's Reorganization Authority
National Research Council Canada - National Science Library
Vina, Stephen R
2005-01-01
...). Section 872 of the Homeland Security Act gives the Secretary of Homeland Security the authority to reorganize "functions" and "organizational units" within the Department either independently, 60...
Alternative solvents for post combustion carbon capture
Energy Technology Data Exchange (ETDEWEB)
Arachchige, Udara S.P.R. [Telemark University College, Porsgrunn (Norway); Melaaen, Morten C. [Telemark University College, Porsgrunn (Norway); Tel-Tek, Porsgrunn (Norway)
2013-07-01
The process model of post combustion chemical absorption is developed in Aspen Plus for both coal and gas fired power plant flue gas treating. The re-boiler energy requirement is considered as the most important factor to be optimized. Two types of solvents, mono-ethylamine (MEA) and di-ethylamine (DEA), are used to implement the model for three different efficiencies. The re-boiler energy requirement for regeneration process is calculated. Temperature and concentration profiles in absorption column are analyzed to understand the model behavior. Re-boiler energy requirement is considerably lower for DEA than MEA as well as impact of corrosion also less in DEA. Therefore, DEA can be recommended as a better solvent for post combustion process for carbon capture plants in fossil fuel fired power industries.
"Solvent-in-salt" systems for design of new materials in chemistry, biology and energy research.
Azov, Vladimir A; Egorova, Ksenia S; Seitkalieva, Marina M; Kashin, Alexey S; Ananikov, Valentine P
2018-02-21
Inorganic and organic "solvent-in-salt" (SIS) systems have been known for decades but have attracted significant attention only recently. Molten salt hydrates/solvates have been successfully employed as non-flammable, benign electrolytes in rechargeable lithium-ion batteries leading to a revolution in battery development and design. SIS with organic components (for example, ionic liquids containing small amounts of water) demonstrate remarkable thermal stability and tunability, and present a class of admittedly safer electrolytes, in comparison with traditional organic solvents. Water molecules tend to form nano- and microstructures (droplets and channel networks) in ionic media impacting their heterogeneity. Such microscale domains can be employed as microreactors for chemical and enzymatic synthesis. In this review, we address known SIS systems and discuss their composition, structure, properties and dynamics. Special attention is paid to the current and potential applications of inorganic and organic SIS systems in energy research, chemistry and biochemistry. A separate section of this review is dedicated to experimental methods of SIS investigation, which is crucial for the development of this field.
International Nuclear Information System (INIS)
Park, Youngjune; Lin, Kun-Yi Andrew; Park, Ah-Hyung Alissa; Petit, Camille
2015-01-01
CO 2 capture by amine scrubbing, which has a high CO 2 capture capacity and a rapid reaction rate, is the most employed and investigated approach to date. There are a number of recent large-scale demonstrations including the Boundary Dam Carbon Capture Project by SaskPower in Canada that have reported successful implementations of aqueous amine solvent in CO 2 capture from flue gases. The findings from these demonstrations will significantly advance the field of CO 2 capture in the coming years. While the latest efforts in aqueous amine solvents are exciting and promising, there are still several drawbacks to amine-based CO 2 capture solvents including high volatility and corrosiveness of the amine solutions as well as the high parasitic energy penalty during the solvent regeneration step. Thus, in a parallel effort, alternative CO 2 capture solvents, which are often anhydrous, have been developed as the third-generation CO 2 capture solvents. These novel classes of liquid materials include ionic liquids, CO 2 -triggered switchable solvents (i.e., CO 2 -binding organic liquids, reversible ionic liquids), and nanoparticle organic hybrid materials. This paper provides a review of these various anhydrous solvents and their potential for CO 2 capture. Particular attention is given to the mechanisms of CO 2 absorption in these solvents, their regeneration and their processability – especially taking into account their viscosity. While not intended to provide a complete coverage of the existing literature, this review aims at pointing the major findings reported for these new classes of CO 2 capture media.
Solvent selection methodology for pharmaceutical processes: Solvent swap
DEFF Research Database (Denmark)
Papadakis, Emmanouil; Kumar Tula, Anjan; Gani, Rafiqul
2016-01-01
A method for the selection of appropriate solvents for the solvent swap task in pharmaceutical processes has been developed. This solvent swap method is based on the solvent selection method of Gani et al. (2006) and considers additional selection criteria such as boiling point difference...... in pharmaceutical processes as well as new solvent swap alternatives. The method takes into account process considerations such as batch distillation and crystallization to achieve the swap task. Rigorous model based simulations of the swap operation are performed to evaluate and compare the performance...
Liquid Quinones for Solvent-Free Redox Flow Batteries.
Shimizu, Akihiro; Takenaka, Keisuke; Handa, Naoyuki; Nokami, Toshiki; Itoh, Toshiyuki; Yoshida, Jun-Ichi
2017-11-01
Liquid benzoquinone and naphthoquinone having diethylene glycol monomethyl ether groups are designed and synthesized as redox active materials that dissolve supporting electrolytes. The Li-ion batteries based on the liquid quinones using LiBF 4 /PC show good performance in terms of voltage, capacity, energy efficiency, and cyclability in both static and flow modes. A battery is constructed without using intentionally added organic solvent, and its high energy density (264 W h L -1 ) demonstrates the potential of solvent-free organic redox flow batteries using liquid active materials. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Unresolved trauma in mothers: intergenerational effects and the role of reorganization
Iyengar, Udita; Kim, Sohye; Martinez, Sheila; Fonagy, Peter; Strathearn, Lane
2014-01-01
A mother's unresolved trauma may interfere with her ability to sensitively respond to her infant, thus affecting the development of attachment in her own child, and potentially contributing to the intergenerational transmission of trauma. One novel construct within the Dynamic Maturational Model of Attachment and Adaptation (DMM) coding of the Adult Attachment Interview (AAI) is “reorganization,” a process whereby speakers are actively changing their understanding of past and present experiences and moving toward attachment security. We conducted a study of mothers with unresolved trauma, exploring their own attachment classification, attachment outcomes of their children, and the potential effects of reorganization on child attachment. Forty-seven first-time mothers participated in the AAI during pregnancy, and returned with their child at 11 months to assess child attachment using the Strange Situation Procedure. Mothers with and without unresolved trauma were compared. We found that mothers with unresolved trauma had insecure attachment themselves and were more likely to have infants with insecure attachment. However, the one exception was that all of the mothers with unresolved trauma who were reorganizing toward secure attachment had infants with secure attachment. These preliminary findings suggest that mothers who are reorganizing may be able to more sensitively respond to their child's cues, contributing to the development of secure attachment. While our results need to be replicated in a larger cohort, this study is the first to explore the construct of reorganization and its potential relationship with child attachment. If confirmed in future studies, it may provide clinical insight into the intergenerational transmission of insecure attachment within the context of unresolved trauma. PMID:25225490
Green solvents and technologies for oil extraction from oilseeds.
Kumar, S P Jeevan; Prasad, S Rajendra; Banerjee, Rintu; Agarwal, Dinesh K; Kulkarni, Kalyani S; Ramesh, K V
2017-01-01
Oilseeds are crucial for the nutritional security of the global population. The conventional technology used for oil extraction from oilseeds is by solvent extraction. In solvent extraction, n -hexane is used as a solvent for its attributes such as simple recovery, non-polar nature, low latent heat of vaporization (330 kJ/kg) and high selectivity to solvents. However, usage of hexane as a solvent has lead to several repercussions such as air pollution, toxicity and harmfulness that prompted to look for alternative options. To circumvent the problem, green solvents could be a promising approach to replace solvent extraction. In this review, green solvents and technology like aqueous assisted enzyme extraction are better solution for oil extraction from oilseeds. Enzyme mediated extraction is eco-friendly, can obtain higher yields, cost-effective and aids in obtaining co-products without any damage. Enzyme technology has great potential for oil extraction in oilseed industry. Similarly, green solvents such as terpenes and ionic liquids have tremendous solvent properties that enable to extract the oil in eco-friendly manner. These green solvents and technologies are considered green owing to the attributes of energy reduction, eco-friendliness, non-toxicity and non-harmfulness. Hence, the review is mainly focussed on the prospects and challenges of green solvents and technology as the best option to replace the conventional methods without compromising the quality of the extracted products.
Homeland Security: Scope of the Secretary's Reorganization Authority
National Research Council Canada - National Science Library
Vina, Stephen R
2005-01-01
.... While many of the proposed changes may be effectuated administratively, some might require legislative action due to limits on reorganization authority under the Homeland Security Act of 2002 (P.L. 107-296...
Manufacturing of ashless coal by using solvent de-ashing technology
Energy Technology Data Exchange (ETDEWEB)
Sang-Do Kim; Kwang-Jae Woo; Soon-Kwan Jeong; Young-Jun Rhim; Si-Huyn Lee [Korea Institute of Energy Research, Daejeon (Republic of Korea). Clean Energy Research Center
2007-07-01
Maintenance of a high oil value has an influence to energy crisis and national security in South Korea which does not have energy resources. The coals which have characterized by the abundant reserves and the inexpensive price can be said to be the alternative energy source. Hyper-coal process, which has been developed in Japan since 1999, is a new effective process to produce a clean coal by using the solvent de-ashing technology. When coal is extracted with organic solvent, only the organic portion of coal is dissolved in the solvents. That is possible to apply the low rank coal. This study was performed to produce ashless coal by using the solvent de-ashing technology. The experiment was conducted in the batch(or semi-batch) type reactor with two solvents such as NMP(N-methyl-2-pyrrolidinone) and 1-MN(1-methylnaphthalene) and various coals such as Kideko coal, Roto South coal and Sunhwa coal at 200-400{sup o}C. As a result of the test, extraction yield of coals was more than 60% on daf. Ash concentration which contains the extracted coal was 0.11-1.0wt%. The heat value was increased from 5,400 kcal/kg to 7,920 kcal/kg in the Roto South coal. 10 refs., 4 figs., 2 tabs.
Database Reorganization in Parallel Disk Arrays with I/O Service Stealing
Zabback, Peter; Onyuksel, Ibrahim; Scheuermann, Peter; Weikum, Gerhard
1996-01-01
We present a model for data reorganization in parallel disk systems that is geared towards load balancing in an environment with periodic access patterns. Data reorganization is performed by disk cooling, i.e. migrating files or extents from the hottest disks to the coldest ones. We develop an approximate queueing model for determining the effective arrival rates of cooling requests and discuss its use in assessing the costs versus benefits of cooling.
The energy industries reorganization in the economic globalization
International Nuclear Information System (INIS)
Amouroux, J.M.
2003-01-01
The author wonders on the energy supply evolution since thirty years and more specially the fossil fuels industries reconstruction. The energy panorama has been completely modified by a serial of processes which stopped the nuclear energy expansion and replaced the fossil fuels in the front of the energy scene. The processes are examined to evaluate the consequences of theses transformations on the model of economic development developed by the capitalism. (A.L.B)
Directory of Open Access Journals (Sweden)
Gazaryan Robert Kamoevich
2012-12-01
Full Text Available The objective of this scientific research is application of the basic model of interaction between phases of a cycle of reorganization of organizational and technological processes underway at industrial enterprises. The authors describe interactions between all six phases of the process of reorganization within the framework of the basic model of a cycle that contemplates organizational and technological processes. Engineering studies are necessary to check for the feasibility of reorganization of industrial enterprises and application of results extracted from the design documentation with a view to reorganization of production activities and construction operations. Upon completion of the decision-making process concerning the need for reorganization in accordance with the basic model of interaction between phases, there occurs restructuring that incorporates processes of design and construction. The authors have demonstrated that reorganization of the basic model cycle should be used in the design of organizational and technological processes with a view to the integrated consideration of reorganization of enterprises in order to comprehend and improve the efficiency of reorganization at each stage, as well as the control over the reorganization of a construction facility.
Directory of Open Access Journals (Sweden)
YOUNGJUNE ePARK
2015-10-01
Full Text Available CO2 capture by amine scrubbing, which has a high CO2 capture capacity and a rapid reaction rate, is the most employed and investigated approach to date. There are a number of recent large-scale demonstrations including the Boundary Dam Carbon Capture Project by SaskPower in Canada that have reported successful implementations of aqueous amine solvent in CO2 capture from flue gases. The findings from these demonstrations will significantly advance the field of CO2 capture in the coming years. While the latest efforts in aqueous amine solvents are exciting and promising, there are still several drawbacks to amine-based CO2 capture solvents including high volatility and corrosiveness of the amine solutions, as well as the high parasitic energy penalty during the solvent regeneration step. Thus, in a parallel effort, alternative CO2 capture solvents, which are often anhydrous, have been developed as the third-generation CO2 capture solvents. These novel classes of liquid materials include: Ionic Liquids (ILs, CO2-triggered switchable solvents (i.e., CO2 Binding Organic Liquids (CO2BOLs, Reversible Ionic Liquids (RevILs, and Nanoparticle Organic Hybrid Materials (NOHMs. This paper provides a review of these various anhydrous solvents and their potential for CO2 capture. Particular attention is given to the mechanisms of CO2 absorption in these solvents, their regeneration and their processability – especially taking into account their viscosity. While not intended to provide a complete coverage of the existing literature, this review aims at pointing the major findings reported for these new classes of CO2 capture media.
Kristo, Gert; Raemaekers, Mathijs; Rutten, Geert-Jan; de Gelder, Beatrice; Ramsey, Nick F
2015-03-01
Despite many claims of functional reorganization following tumour surgery, empirical studies that investigate changes in functional activation patterns are rare. This study investigates whether functional recovery following surgical treatment in patients with a low-grade glioma in the left hemisphere is linked to inter-hemispheric reorganization. Based on literature, we hypothesized that reorganization would induce changes in the spatial pattern of activation specifically in tumour homologue brain areas in the healthy right hemisphere. An experimental group (EG) of 14 patients with a glioma in the left hemisphere near language related brain areas, and a control group of 6 patients with a glioma in the right, non-language dominant hemisphere were scanned before and after resection. In addition, an age and gender matched second control group of 18 healthy volunteers was scanned twice. A verb generation task was used to map language related areas and a novel technique was used for data analysis. Contrary to our hypothesis, we found that functional recovery following surgery of low-grade gliomas cannot be linked to functional reorganization in language homologue brain areas in the healthy, right hemisphere. Although elevated changes in the activation pattern were found in patients after surgery, these were largest in brain areas in proximity to the surgical resection, and were very similar to the spatial pattern of the brain shift following surgery. This suggests that the apparent perilesional functional reorganization is mostly caused by the brain shift as a consequence of surgery. Perilesional functional reorganization can however not be excluded. The study suggests that language recovery after transient post-surgical language deficits involves recovery of functioning of the presurgical language system. Copyright © 2014 Elsevier Ltd. All rights reserved.
International Nuclear Information System (INIS)
Ofori-Boateng, Cynthia; Keat Teong, Lee; JitKang, Lim
2012-01-01
Highlights: ► Exergy analysis detects locations of resource degradation within a process. ► Solvent extraction is six times exergetically destructive than mechanical extraction. ► Mechanical extraction of jatropha oil is 95.93% exergetically efficient. ► Solvent extraction of jatropha oil is 79.35% exergetically efficient. ► Exergy analysis of oil extraction processes allow room for improvements. - Abstract: Vegetable oil extraction processes are found to be energy intensive. Thermodynamically, any energy intensive process is considered to degrade the most useful part of energy that is available to produce work. This study uses literature values to compare the efficiencies and degradation of the useful energy within Jatropha curcas oil during oil extraction taking into account solvent and mechanical extraction methods. According to this study, J. curcas seeds on processing into J. curcas oil is upgraded with mechanical extraction but degraded with solvent extraction processes. For mechanical extraction, the total internal exergy destroyed is 3006 MJ which is about six times less than that for solvent extraction (18,072 MJ) for 1 ton J. curcas oil produced. The pretreatment processes of the J. curcas seeds recorded a total internal exergy destructions of 5768 MJ accounting for 24% of the total internal exergy destroyed for solvent extraction processes and 66% for mechanical extraction. The exergetic efficiencies recorded are 79.35% and 95.93% for solvent and mechanical extraction processes of J. curcas oil respectively. Hence, mechanical oil extraction processes are exergetically efficient than solvent extraction processes. Possible improvement methods are also elaborated in this study.
Effect of the Solvent Temperatures on Dynamics of Serine Protease Proteinase K
Directory of Open Access Journals (Sweden)
Peng Sang
2016-02-01
Full Text Available To obtain detailed information about the effect of the solvent temperatures on protein dynamics, multiple long molecular dynamics (MD simulations of serine protease proteinase K with the solute and solvent coupled to different temperatures (either 300 or 180 K have been performed. Comparative analyses demonstrate that the internal flexibility and mobility of proteinase K are strongly dependent on the solvent temperatures but weakly on the protein temperatures. The constructed free energy landscapes (FELs at the high solvent temperatures exhibit a more rugged surface, broader spanning range, and higher minimum free energy level than do those at the low solvent temperatures. Comparison between the dynamic hydrogen bond (HB numbers reveals that the high solvent temperatures intensify the competitive HB interactions between water molecules and protein surface atoms, and this in turn exacerbates the competitive HB interactions between protein internal atoms, thus enhancing the conformational flexibility and facilitating the collective motions of the protein. A refined FEL model was proposed to explain the role of the solvent mobility in facilitating the cascade amplification of microscopic motions of atoms and atomic groups into the global collective motions of the protein.
Safety confirmation study of TRUEX solvent by accelerating rate calorimeter (ARC)
International Nuclear Information System (INIS)
Sato, Yoshihiko; Hirumachi, Suguru; Takeda, Shinso; Kanazawa, Yoshito; Sasaya, Shinji
1999-02-01
In order to confirm the engineering safety on the TRUEX solvent (mixed solvent of CMPO/TBP/n-dodecane) for separating the transuranics from high-level activity liquid waste in advanced nuclear fuel recycling technological R and D, thermal behavior and pressure behavior in heating PUREX solvent (mixed solvent of 30% TBP-n-dodecane), TRUEX solvent and in the exothermic reaction of TRUEX solvent etc. and nitric acid in sealed adiabatic system which was severer condition than actual plant were measured by using accelerating rate calorimeter (ARC). The Arrhenius parameters (activation energy and frequency factor) which are necessary for the evaluation of reaction rate was examined from the measurement data in ARC. Analytical method and analysis condition of reaction products were examined in order to clarify chemical form of reaction products in exothermic reaction between solvent and nitric acid in ARC, and the qualitative evaluation was carried out. Main results are shown in the following. 1) TBP, CMPO, n-dodecane and 10 M nitric acid hardly exothermed in the simple substance. 2) On the solvent phase after the solvent contacted with 10 M nitric acid and the equilibrium has been attained (single-phase sample), the heat quantity per unit sample weight of the TRUEX solvent tended to be bigger than that of the PUREX solvent when heat quantity was evaluated in ARC. However, on the mixed sample of solvent and 10 M nitric acid enclosed in a sample container simultaneously (two phase system sample), the heat quantity per unit solvent weight was almost equivalent for PUREX solvent and TRUEX solvent. 3) The kinetic analysis was carried out, and on the TBP-10 M nitric acid single-phase sample, the activation energy of the reaction was evaluated to be 118 kJ/mol. Its activation energy was approximately equal to 112 kJ/mol by Nichols. The reaction rate constant was calculated, and it was shown that reaction rate constants of PUREX solvent-10 M nitric acid single-phase sample and
Energy Technology Data Exchange (ETDEWEB)
Coombs, D.M.; Latimer, E.G.
1988-01-05
It is an object of this invention to provide for the demetallization and general upgrading of heavy oil via a solvent extracton process, and to improve the efficiency of solvent extraction operations. The yield and demetallization of product oil form heavy high-metal content oil is maximized by solvent extractions which employ either or all of the following techniques: premixing of a minor amount of the solvent with feed and using countercurrent flow for the remaining solvent; use of certain solvent/free ratios; use of segmental baffle tray extraction column internals and the proper extraction column residence time. The solvent premix/countercurrent flow feature of the invention substantially improves extractions where temperatures and pressures above the critical point of the solvent are used. By using this technique, a greater yield of extract oil can be obtained at the same metals content or a lower metals-containing extract oil product can be obtained at the same yield. Furthermore, the premixing of part of the solvent with the feed before countercurrent extraction gives high extract oil yields and high quality demetallization. The solvent/feed ratio features of the invention substanially lower the captial and operating costs for such processes while not suffering a loss in selectivity for metals rejection. The column internals and rsidence time features of the invention further improve the extractor metals rejection at a constant yield or allow for an increase in extract oil yield at a constant extract oil metals content. 13 figs., 3 tabs.
International Nuclear Information System (INIS)
Asim, Sadia; Mansha, Asim; Grampp, Günter; Landgraf, Stephan; Zahid, Muhammad; Bhatti, Ijaz Ahmad
2014-01-01
Study of the effect of solvent polarity and temperature is done on the exciplex emission spectra of 1-cyanonaphthalene with hexamethylbenzene. Exciplex system is studied in the range of partially polar solvents and in solvent mixture of propyl acetate and butyronitrile. The unique feature of this solvent mixture is that only the solvent polarity changes (6.0≤ε s ≤24.7) with the change in the mole fraction of solvents whereas the solvent viscosity and refractive index remains unaffected. Thermodynamic properties are calculated according to the models developed by Weller and Kuzmin. Fluorescence lifetimes for both the fluorophore as well as the exciplex are evaluated in all used solvents. Exciplex energetics as a function of solvent polarity and temperature are also discussed. Kuzmin model of self-consistent polarization is used for the explanation of the exciplex emission spectra. The effects of solvent polarity and temperature on energy of zero–zero transitions (hv 0 / ), Huang–Rhys factor (S), Gauss broadening of vibronic level (σ) and the dominant high-frequency vibration (hν ν ) are investigated. The strong dependence of exciplex stability and energetics upon the solvent polarity and temperature are observed. Full charge transfer exciplexes were observed in solvents of all polarities and stronger exciplex with large emission intensities were found in solvents of low polarities but with the increase in solvent polarity the exciplex becomes weak and they dissociate fastly into radical ion pairs. The kinetic model of Kuzmin was observed to reduce into the Weller kinetic model for this exciplex system with ∆G ET = −0.22 eV and the spectral shift, h∆ν>0.2 eV. - Highlights: • Exciplex formed as a result of mixing of charge transfer and locally excited states. • Effect of solvents polarity and temperature on the exciplex stability and thermodynamics. • Solvent polarity will decide the formation of contact radical ion pair or solvent separated
Bilateral reorganization of the dentate gyrus in hippocampal sclerosis
Thom, M; Martinian, L; Catarino, C; Yogarajah, M; Koepp, M J.; Caboclo, L; Sisodiya, S M.
2009-01-01
Background: Hippocampal sclerosis (HS) is the most common surgical pathology associated with mesial temporal lobe epilepsy (MTLE). HS is typically characterized by mossy fiber sprouting (MFS) and reorganization of neuropeptide Y (NPY) fiber networks in the dentate gyrus. One potential cause of postoperative seizure recurrence following temporal lobe surgery may be the presence of seizure-associated bilateral hippocampal damage. We aimed to investigate patterns of hippocampal abnormalities in a postmortem series as identified by NPY and dynorphin immunohistochemistry. Methods: Analysis of dentate gyrus fiber reorganization, using dynorphin (to demonstrate MFS) and NPY immunohistochemistry, was carried out in a postmortem epilepsy series of 25 cases (age range 21–96 years). In 9 patients, previously refractory seizures had become well controlled for up to 34 years prior to death. Results: Bilateral MFS or abnormal NPY patterns were seen in 15 patients including those with bilateral symmetric, asymmetric, and unilateral HS by conventional histologic criteria. MFS and NPY reorganization was present in all classical HS cases, more variably in atypical HS, present in both MTLE and non-MTLE syndromes and with seizure histories of up to 92 years, despite seizure remission in some patients. Conclusion: Synaptic reorganization in the dentate gyrus may be a bilateral, persistent process in epilepsy. It is unlikely to be sufficient to generate seizures and more likely to represent a seizure-induced phenomenon. GLOSSARY AED = antiepileptic drug; CA1p = CA1-predominant hippocampal sclerosis; CHS = classical hippocampal sclerosis; EFG = end folium gliosis; EFS = end folium sclerosis; GCD = granule cell dispersion; GCL = granule cell layer; HS = hippocampal sclerosis; MFS = mossy fiber sprouting; MTLE = mesial temporal lobe epilepsy; NPY = neuropeptide Y; ROI = region of interest; SE = status epilepticus; TLE = temporal lobe epilepsy. PMID:19710404
Liu, Nijuan; He, Qun; Bu, Weifeng
2015-03-03
Intra- and intermolecular interactions of star polymers in dilute solutions are of fundamental importance for both theoretical interest and hierarchical self-assembly into functional nanostructures. Here, star micelles with a polystyrene corona and a small ionic core bearing platinum(II) complexes have been regarded as a model of star polymers to mimic their intra- and interstar interactions and self-assembled behaviors in solvents of weakening quality. In the chloroform/methanol mixture solvents, the star micelles can self-assemble to form vesicles, in which the star micelles shrink significantly and are homogeneously distributed on the vesicle surface. Unlike the morphological evolution of conventional amphiphiles from micellar to vesicular, during which the amphiphilic molecules are commonly reorganized, the star micelles still retain their core-shell nanostructures in the vesicles and the coronal chains of the star micelle between the ionic cores are fully interpenetrated.
Dudowicz, Jacek; Freed, Karl F; Douglas, Jack F
2015-06-07
We develop a statistical mechanical lattice theory for polymer solvation by a pair of relatively low molar mass solvents that compete for binding to the polymer backbone. A theory for the equilibrium mixture of solvated polymer clusters {AiBCj} and free unassociated molecules A, B, and C is formulated in the spirit of Flory-Huggins mean-field approximation. This theoretical framework enables us to derive expressions for the boundaries for phase stability (spinodals) and other basic properties of these polymer solutions: the internal energy U, entropy S, specific heat CV, extent of solvation Φsolv, average degree of solvation 〈Nsolv〉, and second osmotic virial coefficient B2 as functions of temperature and the composition of the mixture. Our theory predicts many new phenomena, but the current paper applies the theory to describe the entropy-enthalpy compensation in the free energy of polymer solvation, a phenomenon observed for many years without theoretical explanation and with significant relevance to liquid chromatography and other polymer separation methods.
Directory of Open Access Journals (Sweden)
Saprizal Hadisaputra
2014-07-01
Full Text Available The roles of counterions, solvent types and extraction temperatures on the selectivity of 18-crown-6 (L toward alkaline earth salts MX2 (M = Ca, Sr, Ba; X = Cl-, NO3- have been studied by density functional method at B3LYP level of theory in gas and solvent phase. In gas phase, the chloride anion Cl- is the preference counterion than nitrate anion NO3-. This result is confirmed by the interaction energies, the second order interaction energies, charge transfers, energy difference between HOMO-LUMO and electrostatic potential maps. The presence of solvent reversed the gas phase trend. It is found that NO3- is the preference counterion in solvent phase. The calculated free energies demonstrate that the solvent types strongly change the strength of the complex formation. The free energies are exothermic in polar solvent while for the non polar solvent the free energies are endothermic. As the temperature changes the free energies also vary where the higher the temperatures the lower the free energy values. The calculated free energies are correlated well with the experimental stability constants. This theoretical study would have a strong contribution in planning the experimental conditions in terms of the preference counterions, solvent types and optimum extraction temperatures.
Proposal and Research Direction of Soil Mass Organic Reorganization
Zhang, Lu; Han, Jichang
2018-01-01
Land engineering as a new discipline has been temporarily outrageous. The proposition of soil body organic reorganization undoubtedly enriches the research content for the construction of land engineering disciplines. Soil body organic reconstruction is designed to study how to realize the ecological ecology of the land by studying the external force of nature, to study the influence of sunlight, wind and water on soil body, how to improve the soil physical structure, to further strengthen the research of biological enzymes and microbes, and promote the release and utilization of beneficial inert elements in soil body. The emerging of frontier scientific research issues with soil body organic reorganization to indicate directions for the future development of soil engineering.
Changes in Allostatic Load during workplace reorganization.
Carlsson, Rikke Hinge; Hansen, Åse Marie; Nielsen, Martin Lindhardt; Blønd, Morten; Netterstrøm, Bo
2017-12-01
Allostatic Load (AL) represents the strain on the body produced by repeated physiologic or allostatic responses activated during stressful situations. Several cross-sectional studies have found empirical substantiation for the relationship between impaired psychosocial work environment and high AL. The aim of this longitudinal study is to investigate changes in AL during workplace reorganization that has been shown to cause impaired psychosocial work environment. Moreover, we aim to investigate the association between changes in AL and changes in psychosocial work environment (job strain, effort-reward imbalance) and psychological distress (stress symptoms and perceived stress). A major reorganization of non-state public offices was effectuated in Denmark on 1 January 2007. In 2006 and 2008, we collected clinical and questionnaire data from 359 participants, 265 women and 94 men, employed in seven municipality or county administrations. Four municipalities and one county merged with others, while one municipality and one county remained unmerged. We calculated the AL score based on 13 physiological markers reflecting stress responses of the cardiovascular, metabolic, neuroendocrine and immune systems. We analysed changes in AL from 2006 to 2008. AL increased significantly during workplace reorganization in the whole study group but we observed only a tendency of significant increase in AL in the merger group compared with the control group. Moreover, we observed no association between the changes in AL and changes in psychosocial work environment and psychological distress. This result leaves the conclusion unclear but contributes to the limited research in this area with a longitudinal design and focus on low-risk levels and small changes in AL in healthy people as predictor of future disease. Copyright © 2017 Elsevier Inc. All rights reserved.
Application of non-aqueous solvents to batteries
Singh, P.
1984-02-01
The successful application of organic and aquo-organic solvents in lithium batteries and in zinc bromine batteries is discussed. Results are presented for a comparison of propylene carbonate and 50 percent propylene carbonate/acetonitrile for lithium intercalation cells at 25 C 1 M LiAsF6 as electrolyte and discharge at 2 mA/sq cm. Higher cathode utilization and energy efficiencies are achieved in PC/AN. It was found that the self-discharge problem of the zinc/bromine battery may be overcome by dissolving bromine and bromide salt in water-immiscible dipolar aprotic solvent-proprionitrile (PN). Cells using this PN/H2O two-phase system have an energy efficiency above 75 percent and coulombic efficiency above 85 percent.
300 area solvent evaporator interim status closure plan: Revision 2
International Nuclear Information System (INIS)
1989-02-01
This document describes activities for the closure of a hazardous waste tank treatment facility operated by the US Department of Energy-Richland Operations Office (DOE-RL) and co-operated by the Westinghouse Hanford Company (WHC). This treatment facility was a solvent evaporator located in the 300 Area of the Hanford Site, from 1975 to 1985 on behalf of DOE-RL. The 300 Area Solvent Evaporator (300 ASE) was a modified load lugger (dumpster) in which solvent wastes were evaporated. Some of the solvents were radioactively contaminated because they came from a degreaser which processed bare uranium metal billets from the N Reactor Fuel Manufacturing Facility. The waste was composed of perchloroethylene, trichloroethylene, 1,1,1-trichloroethane, ethyl acetate/bromine solution, paint shop solvents and possibly some used oil. Also, small amounts of uranium, copper, zirconium and possibly beryllium were present in the degreaser solvents as particulates. Radioactive and non-radioactive solvents were not segregated in the 300 ASE, and the entire mixture was regarded as mixed waste
Energy Technology Data Exchange (ETDEWEB)
Park, Youngjune [School of Environmental Science and Engineering, Gwangju Institute of Science and Technology (GIST), Gwangju (Korea, Republic of); Lin, Kun-Yi Andrew [Department of Environmental Engineering, National Chung Hsing University, Taichung City (China); Park, Ah-Hyung Alissa, E-mail: ap2622@columbia.edu [Department of Earth and Environmental Engineering, Lenfest Center for Sustainable Energy, Columbia University, New York, NY (United States); Department of Chemical Engineering, Lenfest Center for Sustainable Energy, Columbia University, New York, NY (United States); Petit, Camille, E-mail: ap2622@columbia.edu [Department of Chemical Engineering, Imperial College London, London (United Kingdom)
2015-10-01
CO{sub 2} capture by amine scrubbing, which has a high CO{sub 2} capture capacity and a rapid reaction rate, is the most employed and investigated approach to date. There are a number of recent large-scale demonstrations including the Boundary Dam Carbon Capture Project by SaskPower in Canada that have reported successful implementations of aqueous amine solvent in CO{sub 2} capture from flue gases. The findings from these demonstrations will significantly advance the field of CO{sub 2} capture in the coming years. While the latest efforts in aqueous amine solvents are exciting and promising, there are still several drawbacks to amine-based CO{sub 2} capture solvents including high volatility and corrosiveness of the amine solutions as well as the high parasitic energy penalty during the solvent regeneration step. Thus, in a parallel effort, alternative CO{sub 2} capture solvents, which are often anhydrous, have been developed as the third-generation CO{sub 2} capture solvents. These novel classes of liquid materials include ionic liquids, CO{sub 2}-triggered switchable solvents (i.e., CO{sub 2}-binding organic liquids, reversible ionic liquids), and nanoparticle organic hybrid materials. This paper provides a review of these various anhydrous solvents and their potential for CO{sub 2} capture. Particular attention is given to the mechanisms of CO{sub 2} absorption in these solvents, their regeneration and their processability – especially taking into account their viscosity. While not intended to provide a complete coverage of the existing literature, this review aims at pointing the major findings reported for these new classes of CO{sub 2} capture media.
International Nuclear Information System (INIS)
Reif, D.J.
1986-01-01
The HM Process at the Savannah River Plant (SRP) uses 7.5% tributylphosphate in n-paraffin as an extraction solvent. During use, the solvent is altered due to hydrolysis and radiolysis, forming materials that influence product losses, produce decontamination, and separation efficiencies. Laboratory studies to improve online solvent cleaning have shown the carbonate washing, although removing residual solvent activity does not remove binding ligands that hold fission products in the solvent. Treatment of solvent by an alumina adsorption process removes binding ligands and significantly improves recycle solvent performance. Both laboratory work defining a full-scale alumina adsorption process and the use of the process to clean HM Process first cycle solvent are presented
Distribution of multi-component solvents in solvent vapor extraction chamber
Energy Technology Data Exchange (ETDEWEB)
Das, S. [Society of Petroleum Engineers, Richardson, TX (United States)]|[Marathon Oil Corp., Houston, TX (United States)
2008-10-15
Vapex process performance is sensitive to operating pressures, temperatures and the types of solvent used. The hydrocarbon solvents used in Vapex processes typically have between 5 and 10 per cent hydrocarbon impurities, and the accumulation of dense phases inside the vapor chamber reduces gravity drainage potential. This study investigated the partitioning of solvent compounds inside the vapor chamber during in situ Vapex processes.The aim of the study was to examine how the different components of the mixed solvent partitioned inside the extracted chamber during the oil and vapor phase. A 2-D homogenous reservoir model was used to simulate the Vapex process with a solvent mixture comprised of propane and methane at various percentages. The effect of injecting a hot solvent vapor was also investigated. The study showed that injected methane accumulated at both the top and the extraction interface. Accumulations near the top had a positive impact on solvent confinement in thin reservoirs. Diffusion of the solvent component was controlled by gas phase molecular diffusion, and was much faster than the diffusion of solvent molecules in the liquid phase. The use of hot solvent mixtures slowed the extraction process due to lower solvent solubility in the oil phase. It was concluded that the negative impact on viscosity reduction by dilution was not compensated by rises in temperature. 6 refs., 11 figs.
Solvent extraction of radionuclides from aqueous tank waste
International Nuclear Information System (INIS)
Moyer, B.A.; Bonnesen, P.V.; Sachleben, R.A.
1997-01-01
This task aims toward the development of efficient solvent-extraction processes for the removal of the fission products 99 Tc, 90 Sr, and 137 Cs from alkaline tank wastes. Processes already developed or proposed entail direct treatment of the waste solution with the solvent and subsequent stripping of the extracted contaminants from the solvent into a dilute aqueous solution. Working processes to remove Tc(and SR) separately and Cs separately have been developed; the feasibility of a combined process is under investigation. Since Tc, Sr, and Cs will be vitrified together in the high-level fraction, however, a process that could separate Tc, Sr, and Cs simultaneously, as opposed to sequentially, potentially offers the greatest impact. A figure presents a simplified diagram of a proposed solvent-extraction cycle followed by three possible treatments for the stripping solution. Some degree of recycle of the stripping solution (option a) is expected. Simple evaporation (option c) is possible prior to vitrification; this offers the greatest possible volume reduction with simple operation and no consumption of chemicals, but it is energy intensive. However, if the contaminants are concentrated (option b) by fixed-bed technology, the energy penalty of evaporation can be avoided and vitrification facilitated without any additional secondary waste being produced
Lee, Chih-Chien; Su, Wei-Cheng; Chang, Wen-Chang
2016-05-14
The theoretical maximum of open-circuit voltage (VOC) of organic photovoltaic (OPV) devices has yet to be determined, and its origin remains debated. Here, we demonstrate that VOC of small-molecule OPV devices can be improved by controlling the deposition rate of a donor without changing the interfacial energy gap at the donor/acceptor interface. The measurement of external quantum efficiency and electroluminescence spectra facilitates the observation of the existence of charge transfer (CT) states. A simplified approach by reusing the reciprocity relationship for obtaining the properties of the CT states is proposed without introducing complex techniques. We compare experimental and fitting results and propose that reorganization energy is the primary factor in determining VOC instead of either the CT energy or electronic coupling term in bilayer OPV devices. Atomic force microscopy images indicate a weak molecular aggregation when a higher deposition rate is used. The results of temperature-dependent measurements suggest the importance of molecular stacking for the CT properties.
Burnout in health-care professionals during reorganizations and downsizing. A cohort study in nurses
Directory of Open Access Journals (Sweden)
Hall-Lord Marie-Louise
2010-06-01
Full Text Available Abstract Background Burnout is a psychological reaction triggered by interaction between personal characteristics and stress factors. Reorganizations and downsizing with increased workload imply stress for health-care professionals. This is a study of burnout in nurses during a period with two comprehensive reorganizations. Methods In this quasi-experimental retrospective cohort study, burnout was assessed in nurses with long work experience in three surveys during a 30 months' period with two comprehensive reorganizations and downsizing of a hospital unit with mostly seriously ill patients with cancer. Burnout was measured with Bergen Burnout Indicator (BBI at each survey, and "Sense of Coherence" (SOC with Antonovsky's questionnaire at the last survey. Results One man and 45 women aged 30 to 65 years were invited to the surveys. There was a significant increase in burnout during the study period, the mean increase in BBI-score was 12.5 pr year (p Conclusions There was a significant development of burnout in a group of nurses during a period with two reorganizations and downsizing. Burnout was associated with low SOC. Working with seriously ill patients with cancer has probably made the nurses exceptionally vulnerable to the stress and workload related to the reorganizations.
Enhancing Physical Activity and Brain Reorganization after Stroke
Directory of Open Access Journals (Sweden)
Janet H. Carr
2011-01-01
Full Text Available It is becoming increasingly clear that, if reorganization of brain function is to be optimal after stroke, there needs to be a reorganisation of the methods used in physical rehabilitation and the time spent in specific task practice, strength and endurance training, and aerobic exercise. Frequency and intensity of rehabilitation need to be increased so that patients can gain the energy levels and vigour necessary for participation in physical activity both during rehabilitation and after discharge. It is evident that many patients are discharged from inpatient rehabilitation severely deconditioned, meaning that their energy levels are too low for active participation in daily life. Physicians, therapists, and nursing staff responsible for rehabilitation practice should address this issue not only during inpatient rehabilitation but also after discharge by promoting and supporting community-based exercise opportunities. During inpatient rehabilitation, group sessions should be frequent and need to include specific aerobic training. Physiotherapy must take advantage of the training aids available, including exercise equipment such as treadmills, and of new developments in computerised feedback systems, robotics, and electromechanical trainers. For illustrative purposes, this paper focuses on the role of physiotherapists, but the necessary changes in practice and in attitude will require cooperation from many others.
Sleep Strengthens but does Not Reorganize Memory Traces in a Verbal Creativity Task.
Landmann, Nina; Kuhn, Marion; Maier, Jonathan-Gabriel; Feige, Bernd; Spiegelhalder, Kai; Riemann, Dieter; Nissen, Christoph
2016-03-01
Sleep after learning promotes the quantitative strengthening of new memories. Less is known about the impact of sleep on the qualitative reorganization of memory content. This study tested the hypothesis that sleep facilitates both memory strengthening and reorganization as indexed by a verbal creativity task. Sixty healthy university students (30 female, 30 male, 20-30 years) were investigated in a randomized, controlled parallel-group study with three experimental groups (sleep, sleep deprivation, daytime wakefulness). At baseline, 60 items of the Compound Remote Associate (CRA) task were presented. At retest after the experimental conditions, the same items were presented again together with 20 new control items to disentangle off-line incubation from online performance effects. Sleep significantly strengthened formerly encoded memories in comparison to both wake conditions (improvement in speed of correctly resolved items). Offline reorganization was not enhanced following sleep, but was enhanced following sleep-deprivation in comparison to sleep and daytime wakefulness (solution time of previously incubated, newly solved items). Online performance did not differ between the groups (solution time of new control items). The results support the notion that sleep promotes the strengthening, but not the reorganization, of newly encoded memory traces in a verbal creativity task. Future studies are needed to further determine the impact of sleep on different types of memory reorganization, such as associative thinking, creativity and emotional memory processing, and potential clinical translations, such as the augmentation of psychotherapy through sleep interventions. © 2016 Associated Professional Sleep Societies, LLC.
Cleanup of 7.5% tributyl phosphate/n-paraffin solvent-extraction solvent
International Nuclear Information System (INIS)
Reif, D.J.
1987-02-01
The HM process at the Savannah River Plant uses 7.5% tributyl phosphate in n-paraffin as an extraction solvent. During use, the solvent is altered due to hydrolysis and radiolysis, forming materials which influence product losses, product decontamination, and separation efficiencies. Laboratory studies to improve online solvent cleaning have shown that carbonate washing, although removing residual solvent activity, does not remove binding ligands which hold fission products in the solvent. Treatment of solvent by an alumina adsorption process removes binding ligands and significantly improves recycle solvent performance. Both laboratory work defining a full-scale alumina adsorption process and the use of the process to clean HM process first cycle solvent is discussed
International Nuclear Information System (INIS)
Bonnesen, Peter V.; Delmau, Laetitia H.; Moyer, Bruce A.; Lumetta, Gregg J.
2003-01-01
A series of novel alkylphenoxy fluorinated alcohols were prepared and investigated for their effectiveness as modifiers in solvents containing calix(4)arene-bis-(tert-octylbenzo)-crown-6 for extracting cesium from alkaline nitrate media. A modifier that contained a terminal 1,1,2,2-tetrafluoroethoxy group was found to decompose following long-term exposure to warm alkaline solutions. However, replacement of the tetrafluoroethoxy group with a 2,2,3,3-tetrafluoropropoxy group led to a series of modifiers that possessed the alkaline stability required for a solvent extraction process. Within this series of modifiers, the structure of the alkyl substituent (tert-octyl, tert-butyl, tert-amyl, and sec-butyl) of the alkylphenoxy moiety was found to have a profound impact on the phase behavior of the solvent in liquid-liquid contacting experiments, and hence on the overall suitability of the modifier for a solvent extraction process. The sec-butyl derivative(1-(2,2,3,3-tetrafluoropropoxy)-3- (4-sec-butylphenoxy)-2-propanol) (Cs-7SB) was found to possess the best overall balance of properties with respect to third phase and coalescence behavior, cleanup following degradation, resistance to solids formation, and cesium distribution behavior. Accordingly, this modifier was selected for use as a component of the solvent employed in the Caustic-Side Solvent Extraction (CSSX) process for removing cesium from high level nuclear waste (HLW) at the U.S. Department of Energy's (DOE) Savannah River Site. In batch equilibrium experiments, this solvent has also been successfully shown to extract cesium from both simulated and actual solutions generated from caustic leaching of HLW tank sludge stored in tank B-110 at the DOE's Hanford Site.
International Nuclear Information System (INIS)
Baciu, M.; Le Bas, J.F.; Segebarth, C.; Benabid, A.L.
2003-01-01
The aim of this fMRI study was to evaluate the motor reorganization (cerebral plasticity) and the risk of motor deficit in patients presenting with tumors and vascular malformations, within the framework of their pre-surgical planning. Functional MR imaging data was obtained from 17 patients. Ten patients (seven with tumors and three with vascular malformations) presented with motor reorganization. The results of the present study suggest that the evaluation of the cerebral reorganization is an essential step in predicting the risk of motor deficit in patients having surgical indication for treatment. Furthermore, the cerebral reorganization constitutes an important factor for surgical decision
Directory of Open Access Journals (Sweden)
Miguel Casanova
2013-09-01
Full Text Available The equalization of pericentric heterochromatin from distinct parental origins following fertilization is essential for genome function and development. The recent implication of noncoding transcripts in this process raises questions regarding the connection between RNA and the nuclear organization of distinct chromatin environments. Our study addresses the interrelationship between replication and transcription of the two parental pericentric heterochromatin (PHC domains and their reorganization during early embryonic development. We demonstrate that the replication of PHC is dispensable for its clustering at the late two-cell stage. In contrast, using parthenogenetic embryos, we show that pericentric transcripts are essential for this reorganization independent of the chromatin marks associated with the PHC domains. Finally, our discovery that only reverse pericentric transcripts are required for both the nuclear reorganization of PHC and development beyond the two-cell stage challenges current views on heterochromatin organization.
Computational scheme for pH-dependent binding free energy calculation with explicit solvent.
Lee, Juyong; Miller, Benjamin T; Brooks, Bernard R
2016-01-01
We present a computational scheme to compute the pH-dependence of binding free energy with explicit solvent. Despite the importance of pH, the effect of pH has been generally neglected in binding free energy calculations because of a lack of accurate methods to model it. To address this limitation, we use a constant-pH methodology to obtain a true ensemble of multiple protonation states of a titratable system at a given pH and analyze the ensemble using the Bennett acceptance ratio (BAR) method. The constant pH method is based on the combination of enveloping distribution sampling (EDS) with the Hamiltonian replica exchange method (HREM), which yields an accurate semi-grand canonical ensemble of a titratable system. By considering the free energy change of constraining multiple protonation states to a single state or releasing a single protonation state to multiple states, the pH dependent binding free energy profile can be obtained. We perform benchmark simulations of a host-guest system: cucurbit[7]uril (CB[7]) and benzimidazole (BZ). BZ experiences a large pKa shift upon complex formation. The pH-dependent binding free energy profiles of the benchmark system are obtained with three different long-range interaction calculation schemes: a cutoff, the particle mesh Ewald (PME), and the isotropic periodic sum (IPS) method. Our scheme captures the pH-dependent behavior of binding free energy successfully. Absolute binding free energy values obtained with the PME and IPS methods are consistent, while cutoff method results are off by 2 kcal mol(-1) . We also discuss the characteristics of three long-range interaction calculation methods for constant-pH simulations. © 2015 The Protein Society.
Energy Technology Data Exchange (ETDEWEB)
Budkov, Yu. A., E-mail: urabudkov@rambler.ru [G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Ivanovo (Russian Federation); National Research University Higher School of Economics, Moscow (Russian Federation); Department of Chemistry, Lomonosov Moscow State University, Moscow (Russian Federation); Vyalov, I. I. [Istituto Italiano di Tecnologia, via Morego 30, Genova 16163 (Italy); Kolesnikov, A. L. [Ivanovo State University, Ivanovo (Russian Federation); Institut für Nichtklassische Chemie e.V., Universitat Leipzig, Leipzig (Germany); Georgi, N., E-mail: bancocker@mail.ru [Max Planck Institute for Mathematics in the Sciences, Leipzig (Germany); Chuev, G. N. [Max Planck Institute for the Physics of Complex Systems, Dresden (Germany); Institute of Theoretical and Experimental Biophysics, Russian Academy of Science, Pushchino, Moscow Region (Russian Federation); Kiselev, M. G. [G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Ivanovo (Russian Federation); Department of Chemistry, Lomonosov Moscow State University, Moscow (Russian Federation)
2014-11-28
We investigate local phase transitions of the solvent in the neighborhood of a solvophobic polymer chain which is induced by a change of the polymer-solvent repulsion and the solvent pressure in the bulk solution. We describe the polymer in solution by the Edwards model, where the conditional partition function of the polymer chain at a fixed radius of gyration is described by a mean-field theory. The contributions of the polymer-solvent and the solvent-solvent interactions to the total free energy are described within the mean-field approximation. We obtain the total free energy of the solution as a function of the radius of gyration and the average solvent number density within the gyration volume. The resulting system of coupled equations is solved varying the polymer-solvent repulsion strength at high solvent pressure in the bulk. We show that the coil-globule (globule-coil) transition occurs accompanied by a local solvent evaporation (condensation) within the gyration volume.
Energy Technology Data Exchange (ETDEWEB)
Asim, Sadia [Institute of Physical and Theoretical Chemistry, Graz University of Technology, Stremaryrgasse 9, A-8010 Graz (Austria); Department of Chemistry and Biochemistry, University of Agriculture, Faisalabad (Pakistan); Mansha, Asim [Institute of Physical and Theoretical Chemistry, Graz University of Technology, Stremaryrgasse 9, A-8010 Graz (Austria); Department of Chemistry, Government College University, Faisalabad (Pakistan); Grampp, Günter, E-mail: grampp@tugraz.at [Institute of Physical and Theoretical Chemistry, Graz University of Technology, Stremaryrgasse 9, A-8010 Graz (Austria); Landgraf, Stephan [Institute of Physical and Theoretical Chemistry, Graz University of Technology, Stremaryrgasse 9, A-8010 Graz (Austria); Zahid, Muhammad [Institute of Physical and Theoretical Chemistry, Graz University of Technology, Stremaryrgasse 9, A-8010 Graz (Austria); Department of Chemistry and Biochemistry, University of Agriculture, Faisalabad (Pakistan); Bhatti, Ijaz Ahmad [Department of Chemistry and Biochemistry, University of Agriculture, Faisalabad (Pakistan)
2014-09-15
Study of the effect of solvent polarity and temperature is done on the exciplex emission spectra of 1-cyanonaphthalene with hexamethylbenzene. Exciplex system is studied in the range of partially polar solvents and in solvent mixture of propyl acetate and butyronitrile. The unique feature of this solvent mixture is that only the solvent polarity changes (6.0≤ε{sub s}≤24.7) with the change in the mole fraction of solvents whereas the solvent viscosity and refractive index remains unaffected. Thermodynamic properties are calculated according to the models developed by Weller and Kuzmin. Fluorescence lifetimes for both the fluorophore as well as the exciplex are evaluated in all used solvents. Exciplex energetics as a function of solvent polarity and temperature are also discussed. Kuzmin model of self-consistent polarization is used for the explanation of the exciplex emission spectra. The effects of solvent polarity and temperature on energy of zero–zero transitions (hv{sub 0}{sup /}), Huang–Rhys factor (S), Gauss broadening of vibronic level (σ) and the dominant high-frequency vibration (hν{sub ν}) are investigated. The strong dependence of exciplex stability and energetics upon the solvent polarity and temperature are observed. Full charge transfer exciplexes were observed in solvents of all polarities and stronger exciplex with large emission intensities were found in solvents of low polarities but with the increase in solvent polarity the exciplex becomes weak and they dissociate fastly into radical ion pairs. The kinetic model of Kuzmin was observed to reduce into the Weller kinetic model for this exciplex system with ∆G{sub ET} = −0.22 eV and the spectral shift, h∆ν>0.2 eV. - Highlights: • Exciplex formed as a result of mixing of charge transfer and locally excited states. • Effect of solvents polarity and temperature on the exciplex stability and thermodynamics. • Solvent polarity will decide the formation of contact radical ion pair
Task-specific reorganization of the auditory cortex in deaf humans.
Bola, Łukasz; Zimmermann, Maria; Mostowski, Piotr; Jednoróg, Katarzyna; Marchewka, Artur; Rutkowski, Paweł; Szwed, Marcin
2017-01-24
The principles that guide large-scale cortical reorganization remain unclear. In the blind, several visual regions preserve their task specificity; ventral visual areas, for example, become engaged in auditory and tactile object-recognition tasks. It remains open whether task-specific reorganization is unique to the visual cortex or, alternatively, whether this kind of plasticity is a general principle applying to other cortical areas. Auditory areas can become recruited for visual and tactile input in the deaf. Although nonhuman data suggest that this reorganization might be task specific, human evidence has been lacking. Here we enrolled 15 deaf and 15 hearing adults into an functional MRI experiment during which they discriminated between temporally complex sequences of stimuli (rhythms). Both deaf and hearing subjects performed the task visually, in the central visual field. In addition, hearing subjects performed the same task in the auditory modality. We found that the visual task robustly activated the auditory cortex in deaf subjects, peaking in the posterior-lateral part of high-level auditory areas. This activation pattern was strikingly similar to the pattern found in hearing subjects performing the auditory version of the task. Although performing the visual task in deaf subjects induced an increase in functional connectivity between the auditory cortex and the dorsal visual cortex, no such effect was found in hearing subjects. We conclude that in deaf humans the high-level auditory cortex switches its input modality from sound to vision but preserves its task-specific activation pattern independent of input modality. Task-specific reorganization thus might be a general principle that guides cortical plasticity in the brain.
19F NMR spectroscopy in monitoring fluorinated-solvent regeneration
International Nuclear Information System (INIS)
Ogorodnikov, V.D.; Bordunov, V.V.
1987-01-01
Extensive use is made of solvents such as trichloroethylene, freon-133, and perchloroethylene because they are good solvents for inorganic, plant, and animal greases, while the solvents can be recovered and there is no fire hazard. In this paper, the authors examined methods to monitor spent solution regeneration rapidly and with high accuracy. The authors tested perfluorinated telomeric alcohols as solvents for cleaning engineering components which have melting points of 60-120 degrees celsius. The higher working temperatures and the increased energy consumption are disadvantages of these solvents, but these are compensated for by the scope for using them virtually in the solid, liquid, and vapor states. The authors' proposed technology is based on solvents with melting points over 40 degrees celsius which produce virtually no wastes. The telomeric alcohols are recovered after cooling to normal conditions by separation from the oil by filtration and centrifugation, and they can be used in the next purification cycle. When the solvents have been regenerated, the petroleum products such as industrial oils can be reused for their original purpose. However, quantitative data are required on the solvent contents in the oil and the oil contents in the solvent in order to determine the degree of regeneration and the modes to be used. The authors have also proposed a quantitative method of determining traces of these alcohols in oils and residual oils in the solvent by fluorine NMR. All measurements were made with a BS497 NMR spectrometer
Benchmarking Continuum Solvent Models for Keto-Enol Tautomerizations.
McCann, Billy W; McFarland, Stuart; Acevedo, Orlando
2015-08-13
Experimental free energies of tautomerization, ΔGT, were used to benchmark the gas-phase predictions of 17 different quantum mechanical methods and eight basis sets for seven keto-enol tautomer pairs dominated by their enolic form. The G4 method and M06/6-31+G(d,p) yielded the most accurate results, with mean absolute errors (MAE's) of 0.95 and 0.71 kcal/mol, respectively. Using these two theory levels, the solution-phase ΔGT values for 23 unique tautomer pairs composed of aliphatic ketones, β-dicarbonyls, and heterocycles were computed in multiple protic and aprotic solvents. The continuum solvation models, namely, polarizable continuum model (PCM), polarizable conductor calculation model (CPCM), and universal solvation model (SMD), gave relatively similar MAE's of ∼1.6-1.7 kcal/mol for G4 and ∼1.9-2.0 kcal/mol with M06/6-31+G(d,p). Partitioning the tautomer pairs into their respective molecular types, that is, aliphatic ketones, β-dicarbonyls, and heterocycles, and separating out the aqueous versus nonaqueous results finds G4/PCM utilizing the UA0 cavity to be the overall most accurate combination. Free energies of activation, ΔG(‡), for the base-catalyzed keto-enol interconversion of 2-nitrocyclohexanone were also computed using six bases and five solvents. The M06/6-31+G(d,p) reproduced the ΔG(‡) with MAE's of 1.5 and 1.8 kcal/mol using CPCM and SMD, respectively, for all combinations of base and solvent. That specific enolization was previously proposed to proceed via a concerted mechanism in less polar solvents but shift to a stepwise mechanism in more polar solvents. However, the current calculations suggest that the stepwise mechanism operates in all solvents.
Solvent mimicry with methylene carbene to probe protein topography.
Gómez, Gabriela Elena; Monti, José Luis E; Mundo, Mariana Rocío; Delfino, José María
2015-10-06
The solvent accessible surface area (SASA) of the polypeptide chain plays a key role in protein folding, conformational change, and interaction. This fundamental biophysical parameter is elusive in experimental measurement. Our approach to this problem relies on the reaction of the minimal photochemical reagent diazirine (DZN) with polypeptides. This reagent (i) exerts solvent mimicry because its size is comparable to water and (ii) shows scant chemical selectivity because it generates extremely reactive methylene carbene. Methylation gives rise to the EM (extent of modification) signal, which is useful for scrutinizing the conformational change triggered by Ca(2+) binding to calmodulin (CaM). The increased EM observed for the full protein is dominated by the enhanced exposure of hydrophobic area in Ca(2+)-CaM. Fragmentation allowed us to quantify the methylene incorporation at specific sites. Peptide 91-106 reveals a major reorganization around the calcium 151 binding site, resulting in local ordering and a greater exposure of the hydrophobic surface. Additionally, this technique shows a high sensitivity to probe recognition between CaM and melittin (Mel). The large decrease in EM indicates the occlusion of a significant hydrophobic area upon complexation. Protection from labeling reveals a larger involvement of the N-terminal and central regions of CaM in this interaction. Despite its smaller size, Mel's differential exposure can also be quantified. Moreover, MS/MS fragmentation realizes the goal of extending the resolution of labeled sites at the amino acid level. Overall, DZN labeling emerges as a useful footprinting method capable of shedding light on physiological conformational changes and interactions.
["Hannibal ante portas" -- technical development and health care reorganization].
Fülesdi, Béla; Velkey, György
2011-11-20
Authors intend to analyze the impact of medical technical development on the Hungarian health care system and try to draw attention to potentially necessary measures for professional and structural health care reorganization.
A study of photon interaction parameters in some commonly used solvents
International Nuclear Information System (INIS)
Singh, Tejbir; Kaur, Paramjeet; Singh, Parjit S
2007-01-01
Various parameters of dosimetric interest such as mass attenuation coefficients, effective atomic numbers and electron densities of some commonly used solvents such as acetonitrile (C 4 H 3 N), butanol (C 4 H 9 OH), chlorobenzene (C 6 H 5 Cl), diethylether (C 4 H 10 O), ethanol (C 2 H 5 OH), methanol (CH 3 OH), propanol (C 3 H 7 OH) and water (H 2 O) were computed in the wide energy range of 10 keV-100 GeV. A comparative study of two different methods used to compute effective atomic numbers has been done. It is observed that in the intermediate energy region (0.1-5 MeV), the mass attenuation coefficient values becomes almost the same for all the solvents, and the effective atomic number and electron density show almost constant values, whereas significant variation is observed in both lower (10-100 keV) and higher (5 MeV-100 GeV) energy regions for all the solvents, which may be due to the dominance of different partial interaction processes in different energy regions
Ultrasonic aqueous cleaning as a replacement for chlorinated solvent cleaning
International Nuclear Information System (INIS)
Thompson, L.M.; Simandl, R.F.
1992-01-01
The Oak Ridge Y-12 Plant has been involved in the replacement of chlorinated solvents since 1982. One of the most successful replacement efforts has been the substitution of vapor degreasers or soak tanks using chlorinated solvents with ultrasonic cleaning using aqueous detergents. Recently, funding was obtained from the Department of Energy Office (DOE) of Technology Development to demonstrate this technology. A unit has been procured and installed in the vacuum pump shop area to replace the use of a solvent soak tank. Initially, the solvents used in the shop were CFC-113 and a commercial brand cleaner which contained both perchloroethylene and methylene chloride. While the ultrasonic unit was being procured, a terpene-based solvent was used. Generally, parts were soaked overnight in order to soften baked-on vanish. Many times, wire brushing was used to help remove remaining contamination. Initial testing with the ultrasonic cleaner indicated cleaning times of 20 min were as effective as the overnight solvent soaks in removing contamination. Wire brushing was also not required following the ultrasonic cleaning as was sometimes required with the solvent soak
Wen, Qiannan; Kershaw, Stephen V; Kalytchuk, Sergii; Zhovtiuk, Olga; Reckmeier, Claas; Vasilevskiy, Mikhail I; Rogach, Andrey L
2016-04-26
We have studied light emission kinetics and analyzed carrier recombination channels in HgTe quantum dots that were initially grown in H2O. When the solvent is replaced by D2O, the nonradiative recombination rate changes highlight the role of the vibrational degrees of freedom in the medium surrounding the dots, including both solvent and ligands. The contributing energy loss mechanisms have been evaluated by developing quantitative models for the nonradiative recombination via (i) polaron states formed by strong coupling of ligand vibration modes to a surface trap state (nonresonant channel) and (ii) resonant energy transfer to vibration modes in the solvent. We conclude that channel (i) is more important than (ii) for HgTe dots in either solution. When some of these modes are removed from the relevant spectral range by the H2O to D2O replacement, the polaron effect becomes weaker and the nonradiative lifetime increases. Comparisons with CdTe quantum dots (QDs) served as a reference where the resonant energy loss (ii) a priori was not a factor, also confirmed by our experiments. The solvent exchange (H2O to D2O), however, is found to slightly increase the overall quantum yield of CdTe samples, probably by increasing the fraction of bright dots in the ensemble. The fundamental study reported here can serve as the foundation for the design and optimization principles of narrow bandgap quantum dots aimed at applications in long wavelength colloidal materials for infrared light emitting diodes and photodetectors.
Workplace Re-organization and Changes in Physiological Stress Markers
DEFF Research Database (Denmark)
Carlsson, Rikke Hinge; Hansen, Åse Marie; Kristiansen, Jesper
2014-01-01
The aim of this study was to investigate changes in physiological stress markers as a consequence of workplace reorganization. Moreover, we aimed to investigate changes in the psychosocial work environment (job strain, effortreward imbalance (ERI), in psychological distress (stress symptoms......, perceived stress) and the mediating effect of these factors on changes in physiological stress markers. We used data from a longitudinal study that studied the health consequences of a major reorganization of non-state public offices executed in Denmark on 1 January 2007. Collection of clinical...... and questionnaire data was in 2006 and 2008, and in this sub-study we included 359 participants. To reflect stress reactions of the autonomic nervous system, the endocrine system and the immune system, we included 13 physiological markers. We observed significant change in several physiological stress markers...
Bilateral reorganization of the dentate gyrus in hippocampal sclerosis: a postmortem study.
Thom, M; Martinian, L; Catarino, C; Yogarajah, M; Koepp, M J; Caboclo, L; Sisodiya, S M
2009-09-29
Hippocampal sclerosis (HS) is the most common surgical pathology associated with mesial temporal lobe epilepsy (MTLE). HS is typically characterized by mossy fiber sprouting (MFS) and reorganization of neuropeptide Y (NPY) fiber networks in the dentate gyrus. One potential cause of postoperative seizure recurrence following temporal lobe surgery may be the presence of seizure-associated bilateral hippocampal damage. We aimed to investigate patterns of hippocampal abnormalities in a postmortem series as identified by NPY and dynorphin immunohistochemistry. Analysis of dentate gyrus fiber reorganization, using dynorphin (to demonstrate MFS) and NPY immunohistochemistry, was carried out in a postmortem epilepsy series of 25 cases (age range 21-96 years). In 9 patients, previously refractory seizures had become well controlled for up to 34 years prior to death. Bilateral MFS or abnormal NPY patterns were seen in 15 patients including those with bilateral symmetric, asymmetric, and unilateral HS by conventional histologic criteria. MFS and NPY reorganization was present in all classical HS cases, more variably in atypical HS, present in both MTLE and non-MTLE syndromes and with seizure histories of up to 92 years, despite seizure remission in some patients. Synaptic reorganization in the dentate gyrus may be a bilateral, persistent process in epilepsy. It is unlikely to be sufficient to generate seizures and more likely to represent a seizure-induced phenomenon.
International Nuclear Information System (INIS)
Neace, J.C.
1986-01-01
This patent describes a process for removing diluent degradation products from a solvent extraction solution comprising an admixture of an organic extractant for uranium and plutonium and a non-polar organic liquid diluent, which has been used to recover uranium and plutonium from spent nuclear fuel. Comprising combining a wash solution consisting of: (a) water; and (b) a positive amount up to about, an including, 50 volume percent of at least one highly-polar water-miscible organic solvent, based on the total volume of the water and the highly-polar organic solvent, with the solvent extraction solution after uranium and plutonium values have been stripped from the solvent extraction solution, the diluent degradation products dissolving in the highly-polar organic solvent and the extractant and diluent of the extraction solution not dissolving in the highly-polar organic solvent, and separating the highly-polar organic solvent and the extraction solution to obtain a purified extraction solution
Combination pulsed electric field with ethanol solvent for Nannochloropsis sp. extraction
Nafis, Ghazy Ammar; Mumpuni, Perwitasari Yekti; Indarto, Budiman, Arief
2015-12-01
Nowadays, energy is one of human basic needs. As the human population increased, energy consumption also increased. This condition causes energy depletion. In case of the situation, alternative energy is needed to replace existing energy. Microalgae is chosen to become one of renewable energy resource, especially biodiesel, because it contains high amount of lipid instead of other feedstock which usually used. Fortunately, Indonesia has large area of water and high intensity of sunlight so microalgae cultivation becomes easier. Nannochloropsis sp., one of microalgae species, becomes the main focus because of its high lipid content. Many ways to break the cell wall of microalgae so the lipid content inside the microalgae will be released, for example conventional extraction, ultrasonic wave extraction, pressing, and electrical method. The most effective way for extraction is electrical method such as pulsed electric field method (PEF). The principal work of this method is by draining the electrical current into parallel plate. Parallel plate will generate the electrical field to break microalgae cell wall and the lipid will be released. The aim of this work is to evaluate two-stage procedure for extraction of useful components from microalgae Nannochloropsis sp. The first stage of this procedure includes pre-treatment of microalgae by ethanol solvent extraction and the second stage applies the PEF extraction using a binary mixture of water and ethanol solvent. Ethanol is chosen as solvent because it's safer to be used and easier to be handled than other solvent. Some variables that used to study the most effective operation conditions are frequency and duty cycle for microalgae. The optimum condition based on this research are at frequency 1 Hz and duty cycle 13%.
Wang, Liqun; Chen, Tangting; Zhou, Xiang; Huang, Qiaobing; Jin, Chunhua
2013-08-01
We applied atomic force microscopy (AFM) to observe lipopolysaccharide (LPS)-induced intracellular cytoskeleton reorganization in primary cardiomyocytes from neonatal mouse. The nonionic detergent Triton X-100 was used to remove the membrane, soluble proteins, and organelles from the cell. The remaining cytoskeleton can then be directly visualized by AFM. Using three-dimensional technique of AFM, we were able to quantify the changes of cytoskeleton by the "density" and total "volume" of the cytoskeleton fibers. Compared to the control group, the density of cytoskeleton was remarkably decreased and the volume of cytoskeleton was significantly increased after LPS treatment, which suggests that LPS may induce the cytoskeleton reorganization and change the cardiomyocyte morphology. Copyright © 2013 Elsevier Ltd. All rights reserved.
2012-09-07
... DEPARTMENT OF COMMERCE Foreign-Trade Zones Board [Order No. 1855] Reorganization of Foreign-Trade... option for the establishment or reorganization of zones; Whereas, the Findlay/Hancock County Chamber of Commerce, grantee of Foreign-Trade Zone 151, submitted an application to the Board (FTZ Docket 20-2012...
A drastic reorganization of industry in the world.What is the driving force
Directory of Open Access Journals (Sweden)
Shinji Naruo
2010-05-01
Full Text Available The purpose of this paper is to show the method and model to analyze the driving force to reorganize the industry. Due to the global economy, many large scale M&A and affiliations are happening in the world. The business alliance and integration are happening in the advanced countries, the transition countries, and the developing countries. There are some factors to impact the reorganization of industry. One is government policy. Another is the market economy. The government has the industrial policy. It guides and leads the industrial structure of the country. Advanced countries had experienced the advancement of industrial structure. On the process of industrial structure advancement, the country improved national income (GNP. Through the process, the enterprise in the industry had experienced integration and separation in the industry. The theory of industrial structure supports the framework of this approach.On the other hand, the market economy also had influenced to the reorganization of industry. Business cycle, competition, and innovation had influenced the reorganization of industry. In capitalism, the shareholder of the company pushes the company to maximize the profit. The shareholder’s pressure could influence the decision of M&A.The theory of industrial organization supports the framework of this approach.The enterprise is in the business environment. Top management of the company is responsible to make a decision to merge or acquire the company. However, the decision is affected by other factors out of business environment. The shareholder influenced the individual enterprise decision. The government policy influenced the industrial structure. This could impose the enterprise to accept the amalgamation in the industry.Both of two influence the reorganization of industry.
Changing the Mechanism for CO 2 Hydrogenation Using Solvent-Dependent Thermodynamics
Energy Technology Data Exchange (ETDEWEB)
Burgess, Samantha A. [Catalysis Science Group, Pacific Northwest National Laboratory, P.O. Box 999 Richland WA 99352 USA; Appel, Aaron M. [Catalysis Science Group, Pacific Northwest National Laboratory, P.O. Box 999 Richland WA 99352 USA; Linehan, John C. [Catalysis Science Group, Pacific Northwest National Laboratory, P.O. Box 999 Richland WA 99352 USA; Wiedner, Eric S. [Catalysis Science Group, Pacific Northwest National Laboratory, P.O. Box 999 Richland WA 99352 USA
2017-10-23
A critical scientific challenge for utilization of CO2 is the development of catalyst systems that do not depend upon expensive or environmentally unfriendly reagents, such as precious metals, strong organic bases, and organic solvents. We have used thermodynamic insights to predict and demonstrate that the HCoI(dmpe)2 catalyst system, previously described for use in organic solvents, can hydrogenate CO2 to formate in water with bicarbonate as the only added reagent. Replacing tetrahydrofuran as the solvent with water changes the mechanism for catalysis by altering the thermodynamics for hydride transfer to CO2 from a key dihydride intermediate. The need for a strong organic base was eliminated by performing catalysis in water due to the change in mechanism. These studies demonstrate that the solvent plays a pivotal role in determining the reaction thermodynamics and thereby catalytic mechanism and activity. The research was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy.
Experimental evidence of reorganizing landscape under changing climatic forcing
Singh, A.; Tejedor, A.; Zaliapin, I. V.; Reinhardt, L.; Foufoula-Georgiou, E.
2015-12-01
Quantification of the dynamics of landscape reorganization under changing climatic forcing is important to understand geomorphic transport laws under transient conditions, assess response of landscapes to external perturbations for future predictive modeling, and for interpreting past climate from stratigraphic record. For such an analysis, however, real landscape observations are limited. To this end, a series of controlled laboratory experiments on evolving landscape were conducted at the St. Anthony Falls laboratory at the University of Minnesota. High resolution elevation data at a temporal resolution of 5 mins and spatial resolution of 0.5 mm were collected as the landscape approached steady state (constant uplift and precipitation rate) and in the transient state (under the same uplift and 5 times precipitation rate). Our results reveal rapid topographic re-organization under a five-fold increase in precipitation with the fluvial regime encroaching into the previously debris dominated regime, widening and aggradation of channels and valleys, and accelerated erosion happening at hillslope scales. To better understand the initiation of the observed reorganization, we perform a connectivity and clustering analysis of the erosional and depositional events, showing strikingly different spatial patterns on landscape evolution under steady-state (SS) and transient-state (TS), even when the time under SS is renormalized to match the total volume of eroded and deposited sediment in TS. Our results suggest a regime shift in the behavior of transport processes on the landscape at the intermediate scales i.e., from supply-limited to transport-limited.
Global Dynamic Numerical Simulations of Plate Tectonic Reorganizations
Morra, G.; Quevedo, L.; Butterworth, N.; Matthews, K. J.; Müller, D.
2010-12-01
We use a new numerical approach for global geodynamics to investigate the origin of present global plate motion and to identify the causes of the last two global tectonic reorganizations occurred about 50 and 100 million years ago (Ma) [1]. While the 50 Ma event is the most well-known global plate-mantle event, expressed by the bend in the Hawaiian-Emperor volcanic chain, a prominent plate reorganization at about 100 Ma, although presently little studied, is clearly indicated by a major bend in the fracture zones in the Indian Ocean and by a change in Pacific plate motion [2]. Our workflow involves turning plate reconstructions into surface meshes that are subsequently employed as initial conditions for global Boundary Element numerical models. The tectonic setting that anticipates the reorganizations is processed with the software GPlates, combining the 3D mesh of the paleo-plate morphology and the reconstruction of paleo-subducted slabs, elaborated from tectonic history [3]. All our models involve the entire planetary system, are fully dynamic, have free surface, are characterized by a spectacular computational speed due to the simultaneous use of the multi-pole algorithm and the Boundary Element formulation and are limited only by the use of sharp material property variations [4]. We employ this new tool to unravel the causes of plate tectonic reorganizations, producing and comparing global plate motion with the reconstructed ones. References: [1] Torsvik, T., Müller, R.D., Van der Voo, R., Steinberger, B., and Gaina, C., 2008, Global Plate Motion Frames: Toward a unified model: Reviews in Geophysics, VOL. 46, RG3004, 44 PP., 2008 [2] Wessel, P. and Kroenke, L.W. Pacific absolute plate motion since 145 Ma: An assessment of the fixed hot spot hypothesis. Journal of Geophysical Research, Vol 113, B06101, 2008 [3] L. Quevedo, G. Morra, R. D. Mueller. Parallel Fast Multipole Boundary Element Method for Crustal Dynamics, Proceeding 9th World Congress and 4th Asian
Roychoudhury, Subhayan; O'Regan, David D.; Sanvito, Stefano
2018-05-01
Pulay terms arise in the Hellmann-Feynman forces in electronic-structure calculations when one employs a basis set made of localized orbitals that move with their host atoms. If the total energy of the system depends on a subspace population defined in terms of the localized orbitals across multiple atoms, then unconventional Pulay terms will emerge due to the variation of the orbital nonorthogonality with ionic translation. Here, we derive the required exact expressions for such terms, which cannot be eliminated by orbital orthonormalization. We have implemented these corrected ionic forces within the linear-scaling density functional theory (DFT) package onetep, and we have used constrained DFT to calculate the reorganization energy of a pentacene molecule adsorbed on a graphene flake. The calculations are performed by including ensemble DFT, corrections for periodic boundary conditions, and empirical Van der Waals interactions. For this system we find that tensorially invariant population analysis yields an adsorbate subspace population that is very close to integer-valued when based upon nonorthogonal Wannier functions, and also but less precisely so when using pseudoatomic functions. Thus, orbitals can provide a very effective population analysis for constrained DFT. Our calculations show that the reorganization energy of the adsorbed pentacene is typically lower than that of pentacene in the gas phase. We attribute this effect to steric hindrance.
Theoretical investigation of the weak interaction between graphene and alcohol solvents
Wang, Haining; Chen, Sian; Lu, Shanfu; Xiang, Yan
2017-05-01
The dispersion of graphene in five different alcohol solvents was investigated by evaluating the binding energy between graphene and alcohol molecules using DFT-D method. The calculation showed the most stable binding energy appeared at the distance of ∼3.5 Å between graphene and alcohol molecules and increased linearly as changing the alcohol from methanol to 1-pentanol. The weak interaction was further graphically illustrated using the reduced density gradient method. The theoretical study revealed alcohols with more carbon atoms could be a good starting point for screening suitable solvents for graphene dispersion.
Solvent extraction of Zn and metals in Zn ores by nonphosphorous solvents
International Nuclear Information System (INIS)
Auchapt, J.M.; Tostain, Jacqueline.
1975-07-01
This bibliography follows a first work on Zn solvent extraction by organo-phosphorous compounds. The other solvents used in Zn extraction, are studied: oxygenated nonphosphorous solvents (ketones, alcohols, carboxylic acids, sulfonates), nitrogenous solvents and hydrocarbons [fr
International Nuclear Information System (INIS)
1990-01-01
The DOE Environmental Restoration and Waste Management Office of Technology Development and the Air Force Engineering and Services Center convened the First Annual International Workshop on Solvent Substitution on December 4--7, 1990. The primary objectives of this joint effort were to share information and ideas among attendees in order to enhance the development and implementation of required new technologies for the elimination of pollutants associated with industrial use of hazardous and toxic solvents; and to aid in accelerating collaborative efforts and technology transfer between government and industry for solvent substitution. There were workshop sessions focusing on Alternative Technologies, Alternative Solvents, Recovery/Recycling, Low VOC Materials and Treatment for Environmentally Safe Disposal. The 35 invited papers presented covered a wide range of solvent substitution activities including: hardware and weapons production and maintenance, paint stripping, coating applications, printed circuit boards, metal cleaning, metal finishing, manufacturing, compliance monitoring and process control monitoring. This publication includes the majority of these presentations. In addition, in order to further facilitate information exchange and technology transfer, the US Air Force and DOE solicited additional papers under a general ''Call for Papers.'' These papers, which underwent review and final selection by a peer review committee, are also included in this combined Proceedings/Compendium. For those involved in handling, using or managing hazardous and toxic solvents, this document should prove to be a valuable resource, providing the most up-to-date information on current technologies and practices in solvent substitution. Individual papers are abstracted separated
Reorganization of Dentate Gyrus Microcircuits During Epileptogenesis
Jones, Ryan Thomas
2014-01-01
Temporal lobe epilepsy (TLE) is a form of acquired epilepsy characterized by recurrent and unprovoked seizures. TLE often develops following a precipitating neurological insult, such as traumatic brain injury, stroke, infection, prolonged febrile seizures or status epilepticus. These insults can initiate a constellation of genetic, functional, network and systems level reorganization that transforms a normal non-epileptic brain into one capable of generating recurrent and unprovoked seizures....
Mixed Solvent Reactive Recrystallization of Sodium Carbonate
Gaertner, R.S.
2005-01-01
Investigation of the reactive recrystallization of trona (sodium sesquicarbonate) and sodium bicarbonate to sodium carbonate (soda) in a mixed solvent led to the design of several alternative, less energy consumptive, economically very attractive process routes for the production of soda from all
Kumeeva, T. Yu.; Prorokova, N. P.
2018-02-01
The surface properties of ultradisperse polytetrafluoroethylene coatings on polyethylene terephthalate materials modified in a supercritical carbon dioxide medium with co-solvent additions (aliphatic alcohols) were analyzed. An atomic force microscopy study revealed the peculiarities of the morphology of the hydrophobic coatings formed in the presence of co-solvents. The contribution of the co-solvents to the formation of the surface layer with a low surface energy was evaluated from the surface energy components of the modified polyester material. The stability of the coatings against dry friction was analyzed.
Energy Technology Data Exchange (ETDEWEB)
Morimura, Y.; Nakata, S.; Yokota, Y.; Shirota, Y.; Nakamura, M. [Chiyoda Corp., Tokyo (Japan); Mitarai, Y. [Sumitomo Metal Mining Co. Ltd., Tokyo (Japan); Inoue, Y. [Nippon Ketjen Co. Ltd., Tokyo (Japan)
1995-07-01
A bituminous coal liquefaction process, called the NEDOL process, is under development by the New Energy and Industrial Technology Development Organization (NEDO). Important features of this process include the capacity to produce hydrogen-donatable solvents, obtained by hydrogenation of middle distillates of coal derived oils, and to recycle these solvents to a liquefaction stage as hydrogen donor solvents. These recycled solvents, obtained by liquefaction of Wandoan coal, and their catalytic hydrotreated oils, have been extensively characterized, using a variety of analytical methods. The following items have been examined and are discussed in this study: (1) Influence of chemical hydrogen consumption on the reactivities of hydrodesulfurization (HDS), hydrodenitrogenation (HDN), hydrodeoxygenation (HDO) and hydrogenation of aromatic-rings, during hydrotreating; (2) Changes in composition of hydrocarbon types, nitrogen- and oxygen-containing compounds, as a function of chemical hydrogen consumption; (3) Changes of average molecular weights; (4) Characteristics changes of oxygen- and nitrogen-containing compounds, and reactivities of HDO and HDN; (5) Characteristics changes of donatable hydrogen as a function of a degree of hydrogenation ({delta}fa). 14 refs., 14 figs., 3 tabs.
Solvent-Free Manufacturing of Electrodes for Lithium-ion Batteries
Ludwig, Brandon; Zheng, Zhangfeng; Shou, Wan; Wang, Yan; Pan, Heng
2016-03-01
Lithium ion battery electrodes were manufactured using a new, completely dry powder painting process. The solvents used for conventional slurry-cast electrodes have been completely removed. Thermal activation time has been greatly reduced due to the time and resource demanding solvent evaporation process needed with slurry-cast electrode manufacturing being replaced by a hot rolling process. It has been found that thermal activation time to induce mechanical bonding of the thermoplastic polymer to the remaining active electrode particles is only a few seconds. Removing the solvent and drying process allows large-scale Li-ion battery production to be more economically viable in markets such as automotive energy storage systems. By understanding the surface energies of various powders which govern the powder mixing and binder distribution, bonding tests of the dry-deposited particles onto the current collector show that the bonding strength is greater than slurry-cast electrodes, 148.8 kPa as compared to 84.3 kPa. Electrochemical tests show that the new electrodes outperform conventional slurry processed electrodes, which is due to different binder distribution.
Expanding solvent SAGD in heavy oil reservoirs
Energy Technology Data Exchange (ETDEWEB)
Govind, P.A. [Society of Petroleum Engineers, Canadian Section, Calgary, AB (Canada)]|[ConocoPhillips Canada Resources Corp., Calgary, AB (Canada); Das, S.; Wheeler, T.J. [Society of Petroleum Engineers, Richardson, TX (United States)]|[ConocoPhillips Co., Houston, TX (United States); Srinivasan, S. [Society of Petroleum Engineers, Richardson, TX (United States)]|[Texas Univ., Austin, TX (United States)
2008-10-15
Steam assisted gravity drainage (SAGD) projects have proven effective for the recovery of oil and bitumen. Expanding solvent (ES) SAGD pilot projects have also demonstrated positive results of improved performance. This paper presented the results of a simulation study that investigated several important factors of the ES-SAGD process, including solvent types; concentration; operating pressure; and injection strategy. The objectives of the study were to examine the effectiveness of the ES-SAGD process in terms of production acceleration and energy requirements; to optimize solvent selection; to understand the effect of dilation in unconsolidated oil sands and the directional impact on reservoir parameters and oil production rate in ES-SAGD; and to understand the impact of operating conditions such as pressure, solvent concentration, circulation preheating period and the role of conduction heating and grid size in this process. The advantages of ES-SAGD over SAGD were also outlined. The paper presented results of sensitivity studies that were conducted on these four factors. Conclusions and recommendations for operating strategy were also offered. It was concluded that dilation is an important factor for SAGD performance at high operating pressure. 8 refs., 15 figs.
Molecular microenvironments: Solvent interactions with nucleic acid bases and ions
Macelroy, R. D.; Pohorille, A.
1986-01-01
The possibility of reconstructing plausible sequences of events in prebiotic molecular evolution is limited by the lack of fossil remains. However, with hindsight, one goal of molecular evolution was obvious: the development of molecular systems that became constituents of living systems. By understanding the interactions among molecules that are likely to have been present in the prebiotic environment, and that could have served as components in protobiotic molecular systems, plausible evolutionary sequences can be suggested. When stable aggregations of molecules form, a net decrease in free energy is observed in the system. Such changes occur when solvent molecules interact among themselves, as well as when they interact with organic species. A significant decrease in free energy, in systems of solvent and organic molecules, is due to entropy changes in the solvent. Entropy-driven interactioins played a major role in the organization of prebiotic systems, and understanding the energetics of them is essential to understanding molecular evolution.
Solvent/Non-Solvent Sintering To Make Microsphere Scaffolds
Laurencin, Cato T.; Brown, Justin L.; Nair, Lakshmi
2011-01-01
A solvent/non-solvent sintering technique has been devised for joining polymeric microspheres to make porous matrices for use as drug-delivery devices or scaffolds that could be seeded with cells for growing tissues. Unlike traditional sintering at elevated temperature and pressure, this technique is practiced at room temperature and pressure and, therefore, does not cause thermal degradation of any drug, protein, or other biochemical with which the microspheres might be loaded to impart properties desired in a specific application. Also, properties of scaffolds made by this technique are more reproducible than are properties of comparable scaffolds made by traditional sintering. The technique involves the use of two miscible organic liquids: one that is and one that is not a solvent for the affected polymer. The polymeric microspheres are placed in a mold having the size and shape of the desired scaffold, then the solvent/non-solvent mixture is poured into the mold to fill the void volume between the microspheres, then the liquid mixture is allowed to evaporate. Some of the properties of the resulting scaffold can be tailored through choice of the proportions of the liquids and the diameter of the microspheres.
Energy Technology Data Exchange (ETDEWEB)
1990-01-01
The DOE Environmental Restoration and Waste Management Office of Technology Development and the Air Force Engineering and Services Center convened the First Annual International Workshop on Solvent Substitution on December 4--7, 1990. The primary objectives of this joint effort were to share information and ideas among attendees in order to enhance the development and implementation of required new technologies for the elimination of pollutants associated with industrial use of hazardous and toxic solvents; and to aid in accelerating collaborative efforts and technology transfer between government and industry for solvent substitution. There were workshop sessions focusing on Alternative Technologies, Alternative Solvents, Recovery/Recycling, Low VOC Materials and Treatment for Environmentally Safe Disposal. The 35 invited papers presented covered a wide range of solvent substitution activities including: hardware and weapons production and maintenance, paint stripping, coating applications, printed circuit boards, metal cleaning, metal finishing, manufacturing, compliance monitoring and process control monitoring. This publication includes the majority of these presentations. In addition, in order to further facilitate information exchange and technology transfer, the US Air Force and DOE solicited additional papers under a general Call for Papers.'' These papers, which underwent review and final selection by a peer review committee, are also included in this combined Proceedings/Compendium. For those involved in handling, using or managing hazardous and toxic solvents, this document should prove to be a valuable resource, providing the most up-to-date information on current technologies and practices in solvent substitution. Individual papers are abstracted separated.
Congress moves to reorganize Department of Energy labs
International Nuclear Information System (INIS)
Hanson, D.J.
1993-01-01
Two bills that would transform the missions and practices of the Department of Energy's research laboratories are moving forward in both branches of Congress. Each of the two is crafted to improve cooperative research between DOE and private industry, but the House bill goes further by making fundamental changes in lab administration. H.R. 1432 provides a clear statement of purpose for the labs. The eight missions outlined in the bill are as follows: Enhance the nation's understanding of energy production and use, with a goal of reducing reliance on imported sources of fuels; Advance nuclear science and technology for national security purposes; Assist with dismantlement of nuclear weapons and work to curb nuclear arms proliferation; Conduct fundamental research in energy-related science and technology; Assist in development of technologies for disposal of hazardous wastes, particularly nuclear waste; Work with private industry to develop generic green technologies; Conduct technology-transfer activities; and Work to improve the quality of science, math, and engineering education in the U.S
Katkova, E V; Onufriev, A V; Aguilar, B; Sulimov, V B
2017-03-01
In this study several commonly used implicit solvent models are compared with respect to their accuracy of estimating solvation energies of small molecules and proteins, as well as desolvation penalty in protein-ligand binding. The test set consists of 19 small proteins, 104 small molecules, and 15 protein-ligand complexes. We compared predicted hydration energies of small molecules with their experimental values; the results of the solvation and desolvation energy calculations for small molecules, proteins and protein-ligand complexes in water were also compared with Thermodynamic Integration calculations based on TIP3P water model and Amber12 force field. The following implicit solvent (water) models considered here are: PCM (Polarized Continuum Model implemented in DISOLV and MCBHSOLV programs), GB (Generalized Born method implemented in DISOLV program, S-GB, and GBNSR6 stand-alone version), COSMO (COnductor-like Screening Model implemented in the DISOLV program and the MOPAC package) and the Poisson-Boltzmann model (implemented in the APBS program). Different parameterizations of the molecules were examined: we compared MMFF94 force field, Amber12 force field and the quantum-chemical semi-empirical PM7 method implemented in the MOPAC package. For small molecules, all of the implicit solvent models tested here yield high correlation coefficients (0.87-0.93) between the calculated solvation energies and the experimental values of hydration energies. For small molecules high correlation (0.82-0.97) with the explicit solvent energies is seen as well. On the other hand, estimated protein solvation energies and protein-ligand binding desolvation energies show substantial discrepancy (up to 10kcal/mol) with the explicit solvent reference. The correlation of polar protein solvation energies and protein-ligand desolvation energies with the corresponding explicit solvent results is 0.65-0.99 and 0.76-0.96 respectively, though this difference in correlations is caused
Solvents and solvent effects in organic chemistry
National Research Council Canada - National Science Library
Reichardt, C; Welton, T
2011-01-01
.../guest complexation equilibria and reactions in biphasic solvent systems and neoteric solvents, respectively. More than 900 new references have been added, giving preference to review articles, and many older ones have been deleted. New references either replace older ones or are added to the end of the respective reference list of each chapter. Th...
Caustic-Side Solvent Extraction: Chemical and Physical Properties of the Optimized Solvent
Energy Technology Data Exchange (ETDEWEB)
Delmau, L.H.
2002-10-08
This work was undertaken to optimize the solvent used in the Caustic Side Solvent Extraction (CSSX) process and to measure key chemical and physical properties related to its performance in the removal of cesium from the alkaline high-level salt waste stored in tanks at the Savannah River Site. The need to adjust the solvent composition arose from the prior discovery that the previous baseline solvent was supersaturated with respect to the calixarene extractant. The following solvent-component concentrations in Isopar{reg_sign} L diluent are recommended: 0.007 M calix[4]arene-bis(tert-octylbenzo-crown-6) (BOBCalixC6) extractant, 0.75 M 1-(2,2,3,3-tetrafluoropropoxy)-3-(4-sec-butylphenoxy)-2-propanol (Cs-7SB) phase modifier, and 0.003 M tri-n-octylamine (TOA) stripping aid. Criteria for this selection included BOBCalixC6 solubility, batch cesium distribution ratios (D{sub Cs}), calculated flowsheet robustness, third-phase formation, coalescence rate (dispersion numbers), and solvent density. Although minor compromises within acceptable limits were made in flowsheet robustness and solvent density, significant benefits were gained in lower risk of third-phase formation and lower solvent cost. Data are also reported for the optimized solvent regarding the temperature dependence of D{sub Cs} in extraction, scrubbing, and stripping (ESS); ESS performance on recycle; partitioning of BOBCalixC6, Cs-7SB, and TOA to aqueous process solutions; partitioning of organic anions; distribution of metals; solvent phase separation at low temperatures; solvent stability to elevated temperatures; and solvent density and viscosity. Overall, the technical risk of the CSSX process has been reduced by resolving previously identified issues and raising no new issues.
2010-10-06
... DEPARTMENT OF COMMERCE Foreign-Trade Zones Board [Docket 58-2010] Foreign-Trade Zone 51--Duluth... FTZ 51, requesting authority to reorganize the zone under the alternative site framework (ASF) adopted... or reorganizing a general-purpose zone, the application would have no impact on FTZ 51's authorized...
2010-10-01
... 46 Shipping 8 2010-10-01 2010-10-01 false Certain corporate reorganizations and changes in..., DEPARTMENT OF TRANSPORTATION REGULATIONS UNDER PUBLIC LAW 91-469 FEDERAL INCOME TAX ASPECTS OF THE CAPITAL CONSTRUCTION FUND § 391.8 Certain corporate reorganizations and changes in partnerships, and certain transfers...
Hankache, Jihane; Wenger, Oliver S
2012-02-28
Four rigid rod-like molecules comprised of a Ru(bpy)(3)(2+) (bpy = 2,2'-bipyridine) photosensitizer, a 9,10-anthraquinone electron acceptor, and a molecular bridge connecting the two redox partners were synthesized and investigated by optical spectroscopic and electrochemical means. An attempt was made to assess the relative importance of driving-force, solvent polarity, and bridge variation on the rates of photoinduced electron transfer in these molecules. Expectedly, introduction of tert-butyl substituents in the bipyridine ligands of the ruthenium complex and a change in solvent from dichloromethane to acetonitrile lead to a significant acceleration of charge transfer rates. In dichloromethane, photoinduced electron transfer is not competitive with the inherent excited-state deactivation processes of the photosensitizer. In acetonitrile, an increase in driving-force by 0.2 eV through attachment of tert-butyl substituents to the bpy ancillary ligands causes an increase in electron transfer rates by an order of magnitude. Replacement of a p-xylene bridge by a p-dimethoxybenzene spacer entails an acceleration of charge transfer rates by a factor of 3.5. In the dyads from this study, the relative order of importance of individual influences on electron transfer rates is therefore as follows: solvent polarity ≥ driving-force > donor-bridge energy gap.
Solvents effects on electrochemical characteristics of graphite fluoride-lithium batteries
Energy Technology Data Exchange (ETDEWEB)
Nobuatsu, W.; Hidekazu, T.; Rika, H.; Tsuyoshi, N.
1982-11-01
A study was made of the electrochemical characteristics of graphite fluoride-lithium batteries in various non-aqueous solvents. Two types of graphite fluorides (C/sub 2/F) /SUB n/ and (CF) /SUB n/ were used as cathode materials. The discharge characteristics of graphite fluorides were better in dimethylsulfoxide, ..gamma..-butyrolactone, propylene carbonate and sulfolane in that order. The relation between electrod potential of graphite fluoride and solvation energy of lithium ion with each solvent indicates that solvated lithium ion is intercalated into graphite fluoride layers by the electrode reaction. Both the difference in the overpotentials and in the rates of OCV recovery among these solvents further supports the proposed reaction mechanism.
Gkionis, Konstantinos; Kruse, Holger; Šponer, Jiří
2016-04-12
Modern dispersion-corrected DFT methods have made it possible to perform reliable QM studies on complete nucleic acid (NA) building blocks having hundreds of atoms. Such calculations, although still limited to investigations of potential energy surfaces, enhance the portfolio of computational methods applicable to NAs and offer considerably more accurate intrinsic descriptions of NAs than standard MM. However, in practice such calculations are hampered by the use of implicit solvent environments and truncation of the systems. Conventional QM optimizations are spoiled by spurious intramolecular interactions and severe structural deformations. Here we compare two approaches designed to suppress such artifacts: partially restrained continuum solvent QM and explicit solvent QM/MM optimizations. We report geometry relaxations of a set of diverse double-quartet guanine quadruplex (GQ) DNA stems. Both methods provide neat structures without major artifacts. However, each one also has distinct weaknesses. In restrained optimizations, all errors in the target geometries (i.e., low-resolution X-ray and NMR structures) are transferred to the optimized geometries. In QM/MM, the initial solvent configuration causes some heterogeneity in the geometries. Nevertheless, both approaches represent a decisive step forward compared to conventional optimizations. We refine earlier computations that revealed sizable differences in the relative energies of GQ stems computed with AMBER MM and QM. We also explore the dependence of the QM/MM results on the applied computational protocol.
International Nuclear Information System (INIS)
Van Wagener, D.H.; Rochelle, G.T.; Gupta, A.; Bryant, S.L.
2014-01-01
Absorption/stripping using alkanol-amine solvents for removing CO 2 from the flue gas of coal-fired power plants requires a substantial amount of energy. Typical designs anticipate the use of steam extraction between the Intermediate Pressure (IP) and Low Pressure (LP) turbines to provide heat for the re-boiler. Geothermal energy in the form of hot brine offers an alternative to this large parasitic load on the power generation cycle. We investigate the requirements (number and spacing of extraction/injection well pairs) to provide heat at 150 deg. C for a pilot scale (60 MWe) and a full scale (900 MWe) capture process for thirty years. The calculations are based on properties of a geopressured/geothermal aquifer near the Texas Gulf Coast. In the vicinity of a large coal-fired power plant in South Texas, this aquifer lies between 3 050 and 3 350 m (10 000 and 11 000 ft) below the surface. We present a novel design of the stripper/regenerator process based on heat exchange with the brine, discharging the brine at 100 deg. C. The results indicate that the overall process is feasible and that costs are of similar magnitude to standard designs. (authors)
Extraction of Aromatics from Heavy Naphtha Using Different Solvents
International Nuclear Information System (INIS)
EI-Bassuoni, A.A.; Esmael, K.K.
2004-01-01
Aromatic hydrocarbons are very important to the petrochemical industry. Among these are benzene, toluene and xylene (BTX), which are basic raw materials for the production of a number of important petrochemicals. There are many processes used to separate aromatic from non aromatic such as fractionation, azeotropic distillation and liquid I liquid extraction, etc. Liquid - liquid extraction is unique, efficiently used for heat sensitive, close boiling components and for separation of components not possible by other unit operations and it could be done at ambient temperature makes it more energy efficient. The choice of solvent depends on the properties and boiling range of the feedstock. Through the years, a lot of selective solvents has been proposed and selected for the physical separation of aromatics in liquid liquid extraction. Among the selection criteria are the stability,. chemical compatibility, availability, environmental hazards and price of the solvent. But the basic solvent properties that make it efficient are selectivity and capacity
The chemistry of nonaqueous solvents v.4 solution phenomena and aprotic solvents
Lagowski, J J
1976-01-01
The Chemistry of Nonaqueous Solvents, Volume IV: Solution Phenomena and Aprotic Solvents focuses on the chemistry of nonaqueous solvents, with emphasis on solution phenomena and aprotic solvents such as tetramethylurea, inorganic acid chlorides, cyclic carbonates, and sulfolane. This book is organized into seven chapters and begins with an overview of the theory of electrical conductivity and elementary experimental considerations, along with some of the interesting research on nonaqueous solvents. It then turns to a discussion on hydrogen bonding phenomena in nonaqueous systems as probed
Directory of Open Access Journals (Sweden)
Jinkun Zeng
2015-01-01
Full Text Available Objective. Electroconvulsive therapy (ECT is considered one of the most effective and fast-acting treatment options for depressive episodes. Little is known, however, about ECT’s enabling brain (neuroplasticity effects, particular for plasticity of white matter pathway. Materials and Methods. We collected longitudinal diffusion tensor imaging in the first-episode, drug-naïve major depressive disorder (MDD patients n=24 before and after a predefined time window ECT treatment. We constructed large-scale anatomical networks derived from white matter fiber tractography and evaluated the topological reorganization using graph theoretical analysis. We also assessed the relationship between topological reorganization with improvements in depressive symptoms. Results. Our investigation revealed three main findings: (1 the small-worldness was persistent after ECT series; (2 anatomical connections changes were found in limbic structure, temporal and frontal lobes, in which the connection changes between amygdala and parahippocampus correlate with depressive symptom reduction; (3 significant nodal strength changes were found in right paralimbic network. Conclusions. ECT elicits neuroplastic processes associated with improvements in depressive symptoms that act to specific local ventral frontolimbic circuits, but not small-world property. Overall, ECT induced topological reorganization in large-scale brain structural network, opening up new avenues to better understand the mode of ECT action in MDD.
Energy Technology Data Exchange (ETDEWEB)
Dale, M.C.
1993-12-31
A low energy system for ethanol recovery and dehydration has been developed. This system utilizes a solvent for (1) absorption of ethanol vapors, and then the same solvent for (2) extractive distillation. The ideal solvent for this process would have a high affinity for ethanol, and no affinity for water. Heavy alcohols such as dodecanol, and tridecanol, some phosphorals, and some fatty acids have been determined to meet the desired specifications. These solvents have the effect of making water more volatile than ethanol. Thus, a water stream is taken off initially in the dehydration column, and a near anhydrous ethanol stream is recovered from the ethanol/solvent stripper column. Thus the solvent serves dual uses (1) absorption media, and (2) dehydration media. The SAED process as conceptualized would use a solvent similar to solvents used for direct extractive separation of ethanol from aqueous ethanol solutions.
Free Magnetic Energy in Solar Active Regions above the Minimum-Energy Relaxed State
Regnier, S.; Priest, E. R.
2008-01-01
To understand the physics of solar flares, including the local reorganization of the magnetic field and the acceleration of energetic particles, we have first to estimate the free magnetic energy available for such phenomena, which can be converted into kinetic and thermal energy. The free magnetic energy is the excess energy of a magnetic configuration compared to the minimum-energy state, which is a linear force-free field if the magnetic helicity of the configuration is conserved. We inves...
Energy Technology Data Exchange (ETDEWEB)
Yu, Yue; Wu, Zhaoxin, E-mail: zhaoxinwu@mail.xjtu.edu.cn; He, Lin; Jiao, Bo; Hou, Xun
2015-08-31
We developed a solvent/non-solvent system to fabricate the multilayer organic light-emitting devices (OLEDs) based on poly(N-vinylcarbazole) (PVK) by solution-process. This solvent system consists of both the solvent and non-solvent of PVK, in which fluorescent small molecules could be fully dissolved and directly spin-coated on top of the PVK layer; it could effectively avoid the redissolution of PVK during the spin-coating process of small molecules emitting layer. In the further investigation of this system, we also demonstrated the three-component solvent system, and found out that the third component, a less volatile solvent of PVK, was crucial for preparing a smoother interface between PVK and emitting layer. Compared with OLEDs through the vacuum deposition, the devices fabricated by solution-process from the solvent/non-solvent system showed comparable efficiency, which indicate that the solvent/non-solvent system can be used as an alternative process to prepare the polymer and small molecule multilayer devices through all-solution-process. - Highlights: • We fabricate the multilayer OLEDs by solution-process using a novel system. • We develop a solvent/non-solvent system of polymer (PVK) to avoid redissolution. • Small molecules could be fully dissolved and directly spin-coated on PVK layer. • The devices fabricated by the system and vacuum deposition show comparable efficiency.
Forelimb training drives transient map reorganization in ipsilateral motor cortex.
Pruitt, David T; Schmid, Ariel N; Danaphongse, Tanya T; Flanagan, Kate E; Morrison, Robert A; Kilgard, Michael P; Rennaker, Robert L; Hays, Seth A
2016-10-15
Skilled motor training results in reorganization of contralateral motor cortex movement representations. The ipsilateral motor cortex is believed to play a role in skilled motor control, but little is known about how training influences reorganization of ipsilateral motor representations of the trained limb. To determine whether training results in reorganization of ipsilateral motor cortex maps, rats were trained to perform the isometric pull task, an automated motor task that requires skilled forelimb use. After either 3 or 6 months of training, intracortical microstimulation (ICMS) mapping was performed to document motor representations of the trained forelimb in the hemisphere ipsilateral to that limb. Motor training for 3 months resulted in a robust expansion of right forelimb representation in the right motor cortex, demonstrating that skilled motor training drives map plasticity ipsilateral to the trained limb. After 6 months of training, the right forelimb representation in the right motor cortex was significantly smaller than the representation observed in rats trained for 3 months and similar to untrained controls, consistent with a normalization of motor cortex maps. Forelimb map area was not correlated with performance on the trained task, suggesting that task performance is maintained despite normalization of cortical maps. This study provides new insights into how the ipsilateral cortex changes in response to skilled learning and may inform rehabilitative strategies to enhance cortical plasticity to support recovery after brain injury. Copyright © 2016 Elsevier B.V. All rights reserved.
Barz, Anne; Noack, Anika; Baumgarten, Peter; Seifert, Volker; Forster, Marie-Therese
2018-04-01
Evidence for cerebral reorganization after resection of low-grade glioma has mainly been obtained by serial intraoperative cerebral mapping. Noninvasively collected data on cortical plasticity in tumor patients over a surgery-free period are still scarce. The present study therefore aimed at evaluating motor cortex reorganization by navigated transcranial magnetic stimulation (nTMS) in patients after perirolandic glioma surgery. nTMS was performed preoperatively and postoperatively in 20 patients, separated by 26.1 ± 24.8 months. Further nTMS mapping was conducted in 14 patients, resulting in a total follow-up period of 46.3 ± 25.4 months. Centers of gravity (CoGs) were calculated for every muscle representation area, and Euclidian distances between CoGs over time were defined. Results were compared with data from 12 healthy individuals, who underwent motor cortex mapping by nTMS in 2 sessions. Preoperatively and postoperatively pooled CoGs from the area of the dominant abductor pollicis brevis muscle and of the nondominant leg area differed significantly compared with healthy individuals (P < 0.05). Most remarkably, during the ensuing follow-up period, a reorganization of all representation areas was observed in 3 patients, and a significant shift of hand representation areas was identified in further 3 patients. Complete functional recovery of postoperative motor deficits was exclusively associated with cortical reorganization. Despite the low potential of remodeling within the somatosensory region, long-term reorganization of cortical motor function can be observed. nTMS is best suited for a noninvasive evaluation of this reorganization. Copyright © 2018 Elsevier Inc. All rights reserved.
Richman, Barbara T.
As the first in a proposed series of steps that would move scientific ocean drilling from its own niche within the National Science Foundation's (NSF) Directorate for Astronomical, Atmospheric, Earth, and Ocean Sciences (AAEO) into the agency's Division of Ocean Sciences, Grant Gross, division director, has been appointed acting director of the Office of Scientific Ocean Drilling (OSOD). Gross will retain the directorship of the division, which also is part of AAEO. Allen M. Shinn, Jr., OSOD director for nearly 2 years, has been reassigned effective July 10 to a position in NSF's Office of Planning and Resource Management.The move aims to tie drilling operations more closely to the science with which it is associated, Gross said. This first step is an organizational response to the current leaning toward using a commercial drilling vessel as the drilling platform, he said. Before the market for such commercial drill ships opened (Eos, February 22, 1983, p . 73), other ship options for scientific ocean drilling included refurbishing the aging Glomar Challenger or renovating, at great expense, the Glomar Explorer. A possible next step in the reorganization is to make OSOD the third section within the Ocean Sciences Division. Currently, the division is divided into the Oceanographic Facilities and Support Section and the Ocean Sciences Research Section.
Drying induced upright sliding and reorganization of carbon nanotube arrays
International Nuclear Information System (INIS)
Li Qingwen; De Paula, Raymond; Zhang Xiefei; Zheng Lianxi; Arendt, Paul N; Mueller, Fred M; Zhu, Y T; Tu Yi
2006-01-01
Driven by capillary force, wet carbon nanotube (CNT) arrays have been found to reorganize into cellular structures upon drying. During the reorganization process, individual CNTs are firmly attached to the substrate and have to lie down on the substrate at cell bottoms, forming closed cells. Here we demonstrate that by modifying catalyst structures, the adhesion of CNTs to the substrate can be weakened. Upon drying such CNT arrays, CNTs may slide away from their original sites on the surface and self-assemble into cellular patterns with bottoms open. It is also found that the sliding distance of CNTs increases with array height, and drying millimetre tall arrays leads to the sliding of CNTs over a few hundred micrometres and the eventual self-assembly into discrete islands. By introducing regular vacancies in CNT arrays, CNTs may be manipulated into different patterns
Directed Assembly of Janus Cylinders by Controlling the Solvent Polarity.
Kim, Jongmin; Choi, Chang-Hyung; Yeom, Su-Jin; Eom, Naye; Kang, Kyoung-Ku; Lee, Chang-Soo
2017-08-01
This study demonstrates the possibility of controlling the directed self-assembly of microsized Janus cylinders by changing the solvent polarity of the assembly media. Experimental results are analyzed and theoretical calculations of the free energy of adhesion (ΔG ad ) are performed to elucidate the underlying basic principles and investigate the effects of the solvent on the self-assembled structures. This approach will pave a predictive route for controlling the structures of assembly depending on the solvent polarity. In particular, we find that a binary solvent system with precisely controlled polarity induces directional assembly of the microsized Janus cylinders. Thus, the formation of two-dimensional (2D) and three-dimensional (3D) assembled clusters can be reliably tuned by controlling the numbers of constituent Janus cylinders in a binary solvent system. Finally, this approach is expanded to stepwise assembly, which forms unique microstructures via secondary growth of primary seed clusters formed by the Janus cylinders. We envision that this investigation is highly promising for the construction of desired superstructures using a wide variety of polymeric Janus microparticles with chemical and physical multicompartments.
Restructuring the Energy System. Report of the Energy Commission
International Nuclear Information System (INIS)
1995-01-01
The commission was instructed to examine the current energy policy programs for restructuring and developing the energy system (i.e. phasing out nuclear power and moving to renewable sources) and to analyze the needs for changes; to propose measures for ensuring an efficient electricity supply under the new conditions of a liberalized electricity market; and to present proposals for a schedule for reorganizing the energy system. The report gives a full picture of the Swedish energy system including supply, consumption, prices, environmental impacts, R and D, and international aspects. The commission concludes that one nuclear power plant can be closed during the 1990's without upsetting the power balances. Phasing out all nuclear plants by year 2010 will create problems with the price levels of electricity supply, and will conflict with the CO 2 reduction objective. The proposals for economic control measures for performing the restructuring include: An environmental bonus (or investment support) for environmentally sound electricity production financed by an electricity tax, a tax on nuclear power increasing with the age of the reactors, a reorganization fund to finance new and environmentally acceptable electricity production. Also, energy research should be allotted greater resources, in particular for new technology for electricity production. The commission points towards the possibilities for reducing energy consumption, and especially electricity consumption. Space heating should gradually move away from electric heating. Examples are given on measures for improving energy efficiency and problems with financing such measures should be studied
Mercuric iodide crystals obtained by solvent evaporation using ethanol
International Nuclear Information System (INIS)
Ugucioni, J.C.; Ghilardi Netto, T.; Mulato, M.
2010-01-01
Millimeter-sized mercuric iodide crystals were fabricated by the solvent evaporation technique using pure ethanol as a solvent. Three different conditions for solution evaporation were tested: (i) in the dark at room temperature; (ii) in the presence of light at room temperature and (iii) in an oven at 40 deg. C. Morphology, structure, optical and electrical properties were investigated using several techniques. Crystals fabricated in the dark show better properties and stability than others, possibly because the larger the energy of the system, the larger the number of induced growth defects. The crystals fabricated in the dark have adequate structure for higher resistivity and activation energy close to half the optical band-gap, as desired. With proper encapsulation these crystals might be good candidates for the development of ionizing radiation sensors.
A novel technique to determine concentration-dependent solvent dispersion in Vapex
Energy Technology Data Exchange (ETDEWEB)
Abukhalifeh, H.; Lohi, A.; Upreti, S. R. [Department of Chemical Engineering, Ryerson University, 350 Victoria Street, Toronto, Ontario, M5B 2K3 (Canada)
2009-07-01
Vapex (vapor extraction of heavy oil and bitumen) is a promising recovery technology because it consumes low energy, and is very environmentally-friendly. The dispersion of solvents into heavy oil and bitumen is a crucial transport property governing Vapex. The accurate determination of solvent dispersion in Vapex is essential to effectively predict the amount and time scale of oil recovery as well to optimize the field operations. In this work, a novel technique is developed to experimentally determine the concentration-dependent dispersion coefficient of a solvent in Vapex process. The principles of variational calculus are utilized in conjunction with a mass transfer model of the experimental Vapex process. A computational algorithm is developed to optimally compute solvent dispersion as a function of its concentration in heavy oil. The developed technique is applied to Vapex utilizing propane as a solvent. The results show that dispersion of propane is a unimodal function of its concentration in bitumen. (author)
A Novel Technique to Determine Concentration-Dependent Solvent Dispersion in Vapex
Directory of Open Access Journals (Sweden)
Hadil Abukhalifeh
2009-10-01
Full Text Available Vapex (vapor extraction of heavy oil and bitumen is a promising recovery technology because it consumes low energy, and is very environmentally-friendly. The dispersion of solvents into heavy oil and bitumen is a crucial transport property governing Vapex. The accurate determination of solvent dispersion in Vapex is essential to effectively predict the amount and time scale of oil recovery as well to optimize the field operations. In this work, a novel technique is developed to experimentally determine the concentration-dependent dispersion coefficient of a solvent in Vapex process. The principles of variational calculus are utilized in conjunction with a mass transfer model of the experimental Vapex process. A computational algorithm is developed to optimally compute solvent dispersion as a function of its concentration in heavy oil. The developed technique is applied to Vapex utilizing propane as a solvent. The results show that dispersion of propane is a unimodal function of its concentration in bitumen.
DEFF Research Database (Denmark)
Rytter, Hana Malá; Mogensen, Jesper
The REF (Reorganization of Elementary Functions) model suggests mechanisms of posttraumatic reorganization, and resolves the contradiction between localization and functional recovery. In the process of developing this model, we have reconceptualised the term ‘function’ and introduced a concept...... across situations and cognitive domains. Since novel ASs are created and selected according to situation dependent feedback mechanisms, dissimilar external conditions may call for different ASs. Consequently, therapeutically established ASs may not be adequate in the settings of daily life. Additionally......, upon the loss of a particular brain structure, the structure and networks mediating recovery will not be identical in case of different cognitive and situational demands. Therapeutically, an important implication is that rehabilitative training should include as naturalistic settings as possible....
Dynamical interactions between solute and solvent studied by nonlinear infrared spectroscopy
International Nuclear Information System (INIS)
Ohta, K.; Tominaga, K.
2006-01-01
Interactions between solute and solvent play an important role in chemical reaction dynamics and in many relaxation processes in condensed phases. Recently third-order nonlinear infrared (IR) spectroscopy has shown to be useful to investigate solute-solvent interaction and dynamics of the vibrational transition. These studies provide detailed information on the energy relaxation of the vibrationally excited state, and the time scale and the magnitude of the time correlation functions of the vibrational frequency fluctuations. In this work we have studied vibrational energy relaxation (VER) of solutions and molecular complexes by nonlinear IR spectroscopy, especially IR pump-probe method, to understand the microscopic interactions in liquids. (authors)
Reorganization of the power distribution sector in India
International Nuclear Information System (INIS)
Dossani, Rafiq
2004-01-01
This paper presents the central issues for electricity-sector reform in India, as they grew out of the reform process that began in 1991, and within the context of the sector's organization, regulatory structure, and other institutional characteristics. The paper argues that India's current reform policies will not be sufficient to achieve reliable, efficient power because distribution reform has not been done. Undertaking distribution reform is a difficult path to tread because of the absence of global consensus on best practices and conflicting forces, both economic and political. The paper analyzes alternative institutional structures for reform in the distribution sector. The findings include that the objectives of coverage and efficiency may conflict, that economically efficient reorganization may be politically unachievable and that the small, municipally owned firm may be the best compromise. Since many Indian states are economically and politically diverse from each other, and include both large served and unserved areas, there is scope to vary the organizational structure depending on the state's situation. This paper provides a means to do so. The agenda for policymakers is to identify the situation in their respective states and choose a reorganization path that is the best compromise
Solvent Carryover Characterization and Recovery for a 10-inch Single Stage Centrifugal Contactor
International Nuclear Information System (INIS)
Lentsch, R.D.; Stephens, A.B.; Leung, D.T.; Baffling, K.E.; Harmon, H.D.; Suggs, P.C.
2006-01-01
A test program has been performed to characterize the organic solvent carryover and recovery from centrifugal contactors in the Caustic-side Solvent Extraction (CSSX) process. CSSX is the baseline design for removing cesium from salt solutions for Department of Energy (DOE) Savannah River Site's Salt Waste Processing Facility. CSSX uses a custom solvent to extract cesium from the salt solution in a series of single stage centrifugal contactors. Meeting the Waste Acceptance Criteria at the Defense Waste Processing Facility and Saltstone, as well as plant economics, dictate that solvent loss should be kept to a minimum. Solvent droplet size distribution in the aqueous outlet streams of the CSSX contactors is of particular importance to the design of solvent recovery equipment. Because insufficient solvent droplet size data existed to form a basis for the recovery system design, DOE funded the CSSX Solvent Carryover Characterization and Recovery Test (SCCRT). This paper presents the droplet size distribution of solvent and concentration in the contactor aqueous outlet streams as a function of rotor speed, bottom plate type, and flow rate. It also presents the performance data of a prototype coalescer. (authors)
Analysis of solvent extracts from coal liquefaction in a flowing solvent reactor
Energy Technology Data Exchange (ETDEWEB)
Li, Wen-Ying; Feng, Jie; Xie, Ke-Chang [Key Laboratory of Coal Science and Technology, Taiyuan University of Technology, Ministry of Education and Shanxi Province, No. 79 Yingze West Street, Taiyuan 030024 (China); Kandiyoti, R. [Department of Chemical Engineering and Chemical Technology, Imperial College, University of London, London SW7 2BY (United Kingdom)
2004-10-15
Point of Ayr coal has been extracted using three solvents, tetralin, quinoline and 1-methyl-2-pyrrolidinone (NMP) at two temperatures 350 and 450 C, corresponding approximately to before and after the onset of massive covalent bond scission by pyrolysis. The three solvents differ in solvent power and the ability to donate hydrogen atoms to stabilise free radicals produced by pyrolysis of the coal. The extracts were prepared in a flowing solvent reactor to minimise secondary thermal degradation of the primary extracts. Analysis of the pentane-insoluble fractions of the extracts was achieved by size exclusion chromatography, UV-fluorescence spectroscopy in NMP solvent and probe mass. With increasing extraction temperature, the ratio of the amount having big molecular weight to that having small molecular weight in tetralin extracts was increased; the tetralin extract yield increased from 12.8% to 75.9%; in quinoline, increasing extraction temperature did not have an effect on the molecular weight of products but there was a big increase in extract yield. The extracts in NMP showed the enhanced solvent extraction power at both temperatures, with a shift in the ratio of larger molecules to smaller molecules with increasing extraction temperature and with the highest conversion of Point of Ayr coal among these three solvents at both temperatures. Solvent adducts were detected in the tetralin and quinoline extracts by probe mass spectrometry; solvent products were formed from NMP at both temperatures.
12 CFR 5.32 - Expedited procedures for certain reorganizations.
2010-01-01
... section 3 of the National Bank Consolidation and Merger Act, 12 U.S.C. 215a(a)(2); and (v) Describes any changes to the bank's business plan resulting from the reorganization. (3) Financial and managerial... impact of the proposed affiliation on the financial and managerial resources and future prospects of the...
Bilateral experimental neck pain reorganize axioscapular muscle coordination and pain sensitivity.
Christensen, S W; Hirata, R P; Graven-Nielsen, T
2017-04-01
Neck pain is a large clinical problem where reorganized trunk and axioscapular muscle activities have been hypothesised contributing to pain persistence and pain hypersensitivity. This study investigated the effects of bilateral experimental neck pain on trunk and axioscapular muscle function and pain sensitivity. In 25 healthy volunteers, bilateral experimental neck pain was induced in the splenius capitis muscles by hypertonic saline injections. Isotonic saline was used as control. In sitting, subjects performed slow, fast and slow-resisted unilateral arm movements before, during and after injections. Electromyography (EMG) was recorded from eight shoulder and trunk muscles bilaterally. Pressure pain thresholds (PPTs) were assessed bilaterally at the neck, head and arm. Data were normalized to the before-measures. Compared with control and post measurements, experimental neck pain caused (1) decreased EMG activity of the ipsilateral upper trapezius muscles during all but slow-resisted down movements (p neck pain reorganized axioscapular and trunk muscle activity together with local hyperalgesia and widespread hypoalgesia indicating that acute neck pain immediately affects trunk and axioscapular function which may affect both assessment and treatment. Bilateral clinical neck pain alters axioscapular muscle coordination but only effects of unilateral experimental neck pain has been investigated. Bilateral experimental neck pain causes task-dependent reorganized axioscapular and trunk muscle activity in addition to widespread decrease in pressure pain sensitivity. © 2016 European Pain Federation - EFIC®.
Conversion of a deasphalting unit for use in the process of supercritical solvent recovery
Directory of Open Access Journals (Sweden)
Waintraub S.
2000-01-01
Full Text Available In order to reduce energy consumption and to increase deasphalted oil yield, an old PETROBRAS deasphalting unit was converted for use in the process of supercritical solvent recovery. In-plant and pilot tests were performed to determine the ideal solvent-to-oil ratio. The optimum conditions for separation of the supercritical solvent from the solvent-plus-oil liquid mixture were determined by experimental tests in PVT cells. These tests also allowed measurement of the dew and bubble points, determination of the retrograde region, observation of supercritical fluid compressibility and as a result construction of a phase equilibrium diagram.
The IDC-thesaurus and its reorganization
International Nuclear Information System (INIS)
Senf, W.
1979-04-01
Final report on the IDC-Thesaurus and its reorganization. The Thesaurus set up for documentation of chemistry and its borderline areas is built up of concept sets. These concept sets unite all synonyms and are linked by concept relations reflecting the hierarchical structure of the Thesaurus. Analysis of the polyhierarchy of the Thesaurus. Composite concepts are subdivided into their broader terms of the abstraction system. These concepts as well as words with different spelling are transferred from the retrieval Thesaurus to a Thesaurus dictionary from which a file is set up for correcting the complete documentation file. (orig.) 891 WB 892 MB [de
DEFF Research Database (Denmark)
Mitrofanov, Igor; Sansonetti, Sascha; Abildskov, Jens
2012-01-01
This paper presents a systematic integrated framework for solvent selection and solvent design. The framework is divided into several modules, which can tackle specific problems in various solvent-based applications. In particular, three modules corresponding to the following solvent selection pr...
Solvent effects in the synergistic solvent extraction of Co2+
International Nuclear Information System (INIS)
Kandil, A.T.; Ramadan, A.
1979-01-01
The extraction of Co 2+ from a 0.1M ionic strength aqueous phase (Na + , CH 3 COOH) of pH = 5.1 was studied using thenoyltrifluoroacetone, HTTA, in eight different solvents and HTTA + trioctylphosphine oxide, TOPO, in the same solvents. A comparison of the effect of solvent dielectric constant on the equilibrium constant shows a synergism as a result of the increased hydrophobic character imparted to the metal complex due to the formation of the TOPO adduct. (author)
Directory of Open Access Journals (Sweden)
Clarisse Gravina Ricci
2018-02-01
Full Text Available Predicting solvation free energies and describing the complex water behavior that plays an important role in essentially all biological processes is a major challenge from the computational standpoint. While an atomistic, explicit description of the solvent can turn out to be too expensive in large biomolecular systems, most implicit solvent methods fail to capture “dewetting” effects and heterogeneous hydration by relying on a pre-established (i.e., guessed solvation interface. Here we focus on the Variational Implicit Solvent Method, an implicit solvent method that adds water “plasticity” back to the picture by formulating the solvation free energy as a functional of all possible solvation interfaces. We survey VISM's applications to the problem of molecular recognition and report some of the most recent efforts to tailor VISM for more challenging scenarios, with the ultimate goal of including thermal fluctuations into the framework. The advances reported herein pave the way to make VISM a uniquely successful approach to characterize complex solvation properties in the recognition and binding of large-scale biomolecular complexes.
Ricci, Clarisse Gravina; Li, Bo; Cheng, Li-Tien; Dzubiella, Joachim; McCammon, J. Andrew
2018-01-01
Predicting solvation free energies and describing the complex water behavior that plays an important role in essentially all biological processes is a major challenge from the computational standpoint. While an atomistic, explicit description of the solvent can turn out to be too expensive in large biomolecular systems, most implicit solvent methods fail to capture “dewetting” effects and heterogeneous hydration by relying on a pre-established (i.e., guessed) solvation interface. Here we focus on the Variational Implicit Solvent Method, an implicit solvent method that adds water “plasticity” back to the picture by formulating the solvation free energy as a functional of all possible solvation interfaces. We survey VISM's applications to the problem of molecular recognition and report some of the most recent efforts to tailor VISM for more challenging scenarios, with the ultimate goal of including thermal fluctuations into the framework. The advances reported herein pave the way to make VISM a uniquely successful approach to characterize complex solvation properties in the recognition and binding of large-scale biomolecular complexes. PMID:29484300
On the solubility of nicotinic acid and isonicotinic acid in water and organic solvents
International Nuclear Information System (INIS)
Abraham, Michael H.; Acree, William E.
2013-01-01
Highlights: ► Solubilities of nicotinic acid and isonicotinic acids in organicsolvents have been determined. ► Solubilities are used to calculate Abraham descriptors for the two acids. ► These descriptors then yield water-solvent and gas-solvent partitions into numerous solvents. ► The solubility of the neutral acids in water is obtained. ► The method is straightforward and can be applied to any set of compound solubilities. -- Abstract: We have determined the solubility of nicotinic acid in four solvents and the solubility of isonicotinic acid in another four solvents. These results, together with literature data on the solubility of nicotinic acid in five other organic solvents and isonicotinic acid in four other organic solvents, have been analyzed through two linear Gibbs energy relationships in order to extract compound properties, or descriptors, that encode various solute–solvent interactions. The descriptors for nicotinic acid and isonicotinic acid can then be used in known equations for partition of solutes between water and organic solvents to predict partition coefficients and then further solubility in a host of organic solvents, as well as to predict a number of other physicochemical properties
International Nuclear Information System (INIS)
Zou, Fengxia; Zhuang, Wei; Wu, Jinglan; Zhou, Jingwei; Liu, Qiyan; Chen, Yong; Xie, Jingjing; Zhu, Chenjie; Guo, Ting; Ying, Hanjie
2014-01-01
Graphical abstract: - Highlights: • Solubility of 5′-IMPNa 2 in various solvents was studied for the first time. • The solubility could be ranked as follows: water > methanol > ethanol > acetone. • Modified Apelblat equation gave the best correlating results. • Mixing Gibbs free energies, enthalpies, and entropies were predicted. • Solubility data and equations can optimise the crystallization conditions. - Abstract: The solubility of biological chemicals in solvents provide important fundamental data and is generally considered as an essential factor in the design of crystallization processes. The equilibrium solubility data of inosine-5′-monophosphate disodium (5′-IMPNa 2 ) in water, methanol, ethanol, acetone, as well as in the solvent mixtures (methanol + water, ethanol + water, acetone + water), were measured by an isothermal method at temperatures ranging from (293.15 to 313.15) K. The measured data in pure and mixed solvents were then modelled using the modified Apelblat equation, van’t Hoff equation, λh equation, ideal model and the Wilson model. The modified Apelblat equation showed the best modelling results, and it was therefore used to predict the mixing Gibbs free energies, enthalpies, and entropies of 5′-IMPNa 2 in pure and binary solvents. The positive values of the calculated partial molar Gibbs free energies indicated the variations in the solubility trends of 5′-IMPNa 2 . Water and ethanol (in the binary mixture with water) were found to be the most effective solvent and anti-solvent, respectively
Energy Technology Data Exchange (ETDEWEB)
Walker, D; Samuel Fink, S
2006-05-22
Southwest Research Institute (SwRI) conducted a burn test of the Caustic-Side Solvent Extraction (CSSX) solvent to determine the combustion products. The testing showed hydrogen fluoride gas is not a combustion product from a solvent fire when up to 70% of the solvent is consumed. The absence of HF in the combustion gases may reflect concentration of the modifier containing the fluoride groups in the unburned portion. SwRI reported results for other gases (CO, HCN, NOx, formaldehyde, and hydrocarbons). The results, with other supporting information, can be used for evaluating the consequences of a facility fire involving the CSSX solvent inventory.
An overview of industrial solvent use or is there life after chlorinated solvents?
International Nuclear Information System (INIS)
Green, B.
1991-01-01
Everyone using industrial chemicals has been affected by the fire- storm of new regulations governing solvent use. How will companies currently using hazardous solvents prepare for the changes ahead? What will the impact be on commonly used industrial solvents? What effect are environmental pressures having on solvent use and disposal? Are the responsible individuals in your company up-to-date on phase-out schedules? This paper is written for an audience of compliance coordinators, consultants, production engineers and corporate management. In it, the either addresses the above questions and discusses the specific products affected. The author reviews currently available alternatives to chlorinated and hazardous solvents and introduces a simple system for rating alternatives. The program also includes a discussion of solvent minimization programs and worker reeducation
International Nuclear Information System (INIS)
Ozen, C.; Norris, Adrianne; Land, Miriam Louise; Tjioe, Elina; Serpersu, Engin H
2008-01-01
This work describes differential effects of solvent in complexes of the aminoglycoside phosphotransferase(3 and cent;)-IIIa (APH) with different aminoglycosides and the detection of change in solvent structure at specific sites away from substrates. Binding of kanamycins to APH occurs with a larger negative and cent;H in H2O relative to D2O ( and cent; and cent;H(H2O-D2O) < 0), while the reverse is true for neomycins. Unusually large negative and cent;Cp values were observed for binding of aminoglycosides to APH. and cent;Cp for the APHneomycin complex was -1.6 kcal and acirc;mol-1 and acirc;deg-1. A break at 30 C was observed in the APH-kanamycin complex yielding and cent;Cp values of -0.7 kcal and acirc;mol-1 and acirc;deg-1 and -3.8 kcal and acirc;mol-1 and acirc;deg-1 below and above 30 C, respectively. Neither the change in accessible surface area ( and cent;ASA) nor contributions from heats of ionization were sufficient to explain the large negative and cent;Cp values. Most significantly, 15N-1H HSQC experiments showed that temperature-dependent shifts of the backbone amide protons of Leu 88, Ser 91, Cys 98, and Leu143 revealed a break at 30 C only in the APH-kanamycin complex in spectra collected between 21 C and 38 C. These amino acids represent solVent reorganization sites that experience a change in solvent structure in their immediate environment as structurally different ligands bind to the enzyme. These residues were away from the substrate binding site and distributed in three hydrophobic patches in APH. Overall, our results show that a large number of factors affect and cent;Cp and binding of structurally different ligand groups cause different solvent structure in the active site as well as differentially affecting specific sites away from the ligand binding site
Novel Solvent System for Post Combustion CO{sub 2} Capture
Energy Technology Data Exchange (ETDEWEB)
Brown, Alfred; Brown, Nathan
2013-09-30
The purpose of this project was to evaluate the performance of ION’s lead solvent and determine if ION’s solvent candidate could potentially meet DOE’s target of achieving 90% CO{sub 2} Capture from a 550 MWe Pulverized Coal Plant without resulting in an increase in COE greater than 35%. In this project, ION’s lead solvent demonstrated a 65% reduction in regeneration energy and a simultaneous 35% reduction in liquid to gas ratio (L/G) in comparison to aqMEA at 90% CO{sub 2} capture using actual flue gas at 0.2 MWe. Results have clearly demonstrated that the ION technology is in line with DOE performance expectations and has the potential to meet DOE’s performance targets in larger scale testing environments.
Khetan, Abhishek; Pitsch, Heinz; Viswanathan, Venkatasubramanian
2017-09-01
Polarization-induced renormalization of the frontier energy levels of interacting molecules and surfaces can cause significant shifts in the excitation and transport behavior of electrons. This phenomenon is crucial in determining the oxidative stability of nonaqueous electrolytes in high-energy density electrochemical systems such as the Li-O2 battery. On the basis of partially self-consistent first-principles Sc G W0 calculations, we systematically study how the electronic energy levels of four commonly used solvent molecules, namely, dimethylsulfoxide (DMSO), dimethoxyethane (DME), tetrahydrofuran (THF), and acetonitrile (ACN), renormalize when physisorbed on the different stable surfaces of Li2O2 , the main discharge product. Using band level alignment arguments, we propose that the difference between the solvent's highest occupied molecular orbital (HOMO) level and the surface's valence-band maximum (VBM) is a refined metric of oxidative stability. This metric and a previously used descriptor, solvent's gas phase HOMO level, agree quite well for physisorbed cases on pristine surfaces where ACN is oxidatively most stable followed by DME, THF, and DMSO. However, this effect is intrinsically linked to the surface chemistry of the solvent's interaction with the surface states and defects, and depends strongly on their nature. We conclusively show that the propensity of solvent molecules to oxidize will be significantly higher on Li2O2 surfaces with defects as compared to pristine surfaces. This suggests that the oxidative stability of a solvent is dynamic and is a strong function of surface electronic properties. Thus, while gas phase HOMO levels could be used for preliminary solvent candidate screening, a more refined picture of solvent stability requires mapping out the solvent stability as a function of the state of the surface under operating conditions.
Pathak, Arup Kumar
2014-12-01
An explicit analytical expression has been obtained for vertical detachment energy (VDE) that can be used to calculate the same over a wide range (both stable and unstable regions) of cluster sizes including the bulk from the knowledge of VDE for a finite number of stable clusters (n = 16-23). The calculated VDE for the bulk is found to be very good in agreement (within 1%) with the available experimental result and the domain of instability lies between n = 0 and n = 15 for the hydrated clusters, PO3 -4 . nH2O. The minimum number (n0) of water molecules needed to stabilise the phosphate anion is 16. We are able to explain the origin of solvent-berg model and anomalous conductivity from the knowledge of first stable cluster. We have also provided a scheme to calculate the radius of the solvent-berg for phosphate anion. The calculated conductivity using Stokes-Einstein relation and the radius of solvent-berg is found to be very good in agreement (within 4%) with the available experimental results.
Pivot-Pajot, Christophe; Caron, Cécile; Govin, Jérôme; Vion, Alexandre; Rousseaux, Sophie; Khochbin, Saadi
2003-01-01
The association between histone acetylation and replacement observed during spermatogenesis prompted us to consider the testis as a source for potential factors capable of remodelling acetylated chromatin. A systematic search of data banks for open reading frames encoding testis-specific bromodomain-containing proteins focused our attention on BRDT, a testis-specific protein of unknown function containing two bromodomains. BRDT specifically binds hyperacetylated histone H4 tail depending on the integrity of both bromodomains. Moreover, in somatic cells, the ectopic expression of BRDT triggered a dramatic reorganization of the chromatin only after induction of histone hyperacetylation by trichostatin A (TSA). We then defined critical domains of BRDT involved in its activity. Both bromodomains of BRDT, as well as flanking regions, were found indispensable for its histone acetylation-dependent remodelling activity. Interestingly, we also observed that recombinant BRDT was capable of inducing reorganization of the chromatin of isolated nuclei in vitro only when the nuclei were from TSA-treated cells. This assay also allowed us to show that the action of BRDT was ATP independent, suggesting a structural role for the protein in the remodelling of acetylated chromatin. This is the first demonstration of a large-scale reorganization of acetylated chromatin induced by a specific factor. PMID:12861021
International Nuclear Information System (INIS)
Urbanczyk, A.; Kalinowski, M.K.
1983-01-01
The electronic absorption spectrum of vanadyl acetylacetonate has been studied in 15 organic solvents. It has been found that wavenumbers and molar absorptivities of the long-wavelength bands (d-d transitions) can be well described by a complementary Lewis acid-base model including Gutmann's donor number [Gutmann V., Wychera E., Inorg. Nucl. Chem. Letters 2, 257 (1966)] and acceptor number [Mayer U., Gutmann V., Gerger W., Monatsh. Chem. 106, 1235 (1975)] of a solvent. This model describes also the solvent effect of the hyperfine splitting constant, Asub(iso)( 51 V), from e.s.r. spectra of VOacac 2 . These observations are discussed in terms of the donor-acceptor concept for solvent-solute interactions. (Author)
Theoretical study of solvent effects on the coil-globule transition
Polson, James M.; Opps, Sheldon B.; Abou Risk, Nicholas
2009-06-01
The coil-globule transition of a polymer in a solvent has been studied using Monte Carlo simulations of a single chain subject to intramolecular interactions as well as a solvent-mediated effective potential. This solvation potential was calculated using several different theoretical approaches for two simple polymer/solvent models, each employing hard-sphere chains and hard-sphere solvent particles as well as attractive square-well potentials between some interaction sites. For each model, collapse is driven by variation in a parameter which changes the energy mismatch between monomers and solvent particles. The solvation potentials were calculated using two fundamentally different methodologies, each designed to predict the conformational behavior of polymers in solution: (1) the polymer reference interaction site model (PRISM) theory and (2) a many-body solvation potential (MBSP) based on scaled particle theory introduced by Grayce [J. Chem. Phys. 106, 5171 (1997)]. For the PRISM calculations, two well-studied solvation monomer-monomer pair potentials were employed, each distinguished by the closure relation used in its derivation: (i) a hypernetted-chain (HNC)-type potential and (ii) a Percus-Yevick (PY)-type potential. The theoretical predictions were each compared to results obtained from explicit-solvent discontinuous molecular dynamics simulations on the same polymer/solvent model systems [J. Chem. Phys. 125, 194904 (2006)]. In each case, the variation in the coil-globule transition properties with solvent density is mostly qualitatively correct, though the quantitative agreement between the theory and prediction is typically poor. The HNC-type potential yields results that are more qualitatively consistent with simulation. The conformational behavior of the polymer upon collapse predicted by the MBSP approach is quantitatively correct for low and moderate solvent densities but is increasingly less accurate for higher densities. At high solvent densities
Thermodynamics of 4’-bromomethyl-2-cyanobiphenyl in different solvents
International Nuclear Information System (INIS)
Yang, Jingxiang; Wu, Hong; Wang, Yongli; Luan, Qinghua; Zhang, Jie; Wang, Guan; Hao, Hongxun
2015-01-01
Highlights: • The melting properties of OTBNBr were investigated. • The solubility of OTBNBr in eight selected organic solvents has been determined. • The interaction of solvents molecules plays a dominated role in the dissolving behavior. • The experimental solubility data in pure solvents were well correlated by four models. • The activity coefficient and temperature dependence of van’t Hoff enthalpy were investigated. - Abstract: The melting properties and the heat capacity of the solid state and the melt state 4’-bromomethyl-2-cyanobiphenyl (OTBNBr) were determined. The enthalpy, entropy and Gibbs free energy of fusion were also calculated. The solubility of OTBNBr in eight organic solvents was experimentally measured at temperatures from (283.15 to 323.15) K by using a static method. The reasons for the differences of the solubility of OTBNBr in various solvents are discussed by using the intermolecular interaction. Furthermore, the experimental solubility values were well correlated by the modified Apelblat equation, the λh equation, the Wilson model and the van’t Hoff equation. Finally, the temperature dependence of the activity coefficient and the van’t Hoff enthalpy in the tested solutions was investigated and is discussed
International Nuclear Information System (INIS)
Carrillo, J. A; Caceres, J; Vela, G; Bueno, H
1996-01-01
This paper describes how the deasphalted oil (DMO) or demetalized oil (DMO) quality (CCR, Ni, V end asphaltenes contents) changes with: DAO or DMO yield, solvent/feed ratio, type of vacuum reside (from paraffinic to blends with vis breaking bottoms), extraction temperature and extraction solvent (propane, propylene, n-butane and I butane)
Nuclear energy center site survey reactor plant considerations
International Nuclear Information System (INIS)
1976-05-01
The Energy Reorganization Act of 1974 required the Nuclear Regulatory Commission (NRC) to make a nuclear energy center site survey (NECSS). Background information for the NECSS report was developed in a series of tasks which include: socioeconomic inpacts; environmental impact (reactor facilities); emergency response capability (reactor facilities); aging of nuclear energy centers; and dry cooled nuclear energy centers
Solvent cleaning system and method for removing contaminants from solvent used in resin recycling
Bohnert, George W [Harrisonville, MO; Hand, Thomas E [Lee's Summit, MO; DeLaurentiis, Gary M [Jamestown, CA
2009-01-06
A two step solvent and carbon dioxide based system that produces essentially contaminant-free synthetic resin material and which further includes a solvent cleaning system for periodically removing the contaminants from the solvent so that the solvent can be reused and the contaminants can be collected and safely discarded in an environmentally safe manner.
Updating Procedures Can Reorganize the Neural Circuit Supporting a Fear Memory.
Kwapis, Janine L; Jarome, Timothy J; Ferrara, Nicole C; Helmstetter, Fred J
2017-07-01
Established memories undergo a period of vulnerability following retrieval, a process termed 'reconsolidation.' Recent work has shown that the hypothetical process of reconsolidation is only triggered when new information is presented during retrieval, suggesting that this process may allow existing memories to be modified. Reconsolidation has received increasing attention as a possible therapeutic target for treating disorders that stem from traumatic memories, yet little is known about how this process changes the original memory. In particular, it is unknown whether reconsolidation can reorganize the neural circuit supporting an existing memory after that memory is modified with new information. Here, we show that trace fear memory undergoes a protein synthesis-dependent reconsolidation process following exposure to a single updating trial of delay conditioning. Further, this reconsolidation-dependent updating process appears to reorganize the neural circuit supporting the trace-trained memory, so that it better reflects the circuit supporting delay fear. Specifically, after a trace-to-delay update session, the amygdala is now required for extinction of the updated memory but the retrosplenial cortex is no longer required for retrieval. These results suggest that updating procedures could be used to force a complex, poorly defined memory circuit to rely on a better-defined neural circuit that may be more amenable to behavioral or pharmacological manipulation. This is the first evidence that exposure to new information can fundamentally reorganize the neural circuit supporting an existing memory.
Carbon Nanotube Dispersion in Solvents and Polymer Solutions: Mechanisms, Assembly, and Preferences.
Pramanik, Chandrani; Gissinger, Jacob R; Kumar, Satish; Heinz, Hendrik
2017-12-26
Debundling and dispersion of carbon nanotubes (CNTs) in polymer solutions play a major role in the preparation of carbon nanofibers due to early effects on interfacial ordering and mechanical properties. A roadblock toward ultrastrong fibers is the difficulty to achieve homogeneous dispersions of CNTs in polyacrylonitrile (PAN) and poly(methyl methacrylate) (PMMA) precursor solutions in solvents such as dimethyl sulfoxide (DMSO), N,N-dimethylacetamide (DMAc), and N,N-dimethylformamide (DMF). In this contribution, molecular dynamics simulations with accurate interatomic potentials for graphitic materials that include virtual π electrons are reported to analyze the interaction of pristine single wall CNTs with the solvents and polymer solutions at 25 °C. The results explain the barriers toward dispersion of SWCNTs and quantify CNT-solvent, polymer-solvent, as well as CNT-polymer interactions in atomic detail. Debundling of CNTs is overall endothermic and unfavorable with dispersion energies of +20 to +30 mJ/m 2 in the pure solvents, + 20 to +40 mJ/m 2 in PAN solutions, and +20 to +60 mJ/m 2 in PMMA solutions. Differences arise due to molecular geometry, polar, van der Waals, and CH-π interactions. Among the pure solvents, DMF restricts CNT dispersion less due to the planar geometry and stronger van der Waals interactions. PAN and PMMA interact favorably with the pure solvents with dissolution energies of -0.7 to -1.1 kcal per mole monomer and -1.5 to -2.2 kcal per mole monomer, respectively. Adsorption of PMMA onto CNTs is stronger than that of PAN in all solvents as the molecular geometry enables more van der Waals contacts between alkyl groups and the CNT surface. Polar side groups in both polymers prefer interactions with the polar solvents. Higher polymer concentrations in solution lead to polymer aggregation via alkyl groups and reduce adsorption onto CNTs. PAN and PMMA solutions in DMSO and dilute solutions in DMF support CNT dispersion more than other
Complete reorganization of the motor cortex of adult rats following long-term spinal cord injuries.
Tandon, Shashank; Kambi, Niranjan; Mohammed, Hisham; Jain, Neeraj
2013-07-01
Understanding brain reorganization following long-term spinal cord injuries is important for optimizing recoveries based on residual function as well as developing brain-controlled assistive devices. Although it has been shown that the motor cortex undergoes partial reorganization within a few weeks after peripheral and spinal cord injuries, it is not known if the motor cortex of rats is capable of large-scale reorganization after longer recovery periods. Here we determined the organization of the rat (Rattus norvegicus) motor cortex at 5 or more months after chronic lesions of the spinal cord at cervical levels using intracortical microstimulation. The results show that, in the rats with the lesions, stimulation of neurons in the de-efferented forelimb motor cortex no longer evokes movements of the forelimb. Instead, movements of the body parts in the adjacent representations, namely the whiskers and neck were evoked. In addition, at many sites, movements of the ipsilateral forelimb were observed at threshold currents. The extent of representations of the eye, jaw and tongue movements was unaltered by the lesion. Thus, large-scale reorganization of the motor cortex leads to complete filling-in of the de-efferented cortex by neighboring representations following long-term partial spinal cord injuries at cervical levels in adult rats. © 2013 Federation of European Neuroscience Societies and John Wiley & Sons Ltd.
Changes in Allostatic Load during workplace reorganization
DEFF Research Database (Denmark)
Carlsson, Rikke Hinge; Hansen, Åse Marie; Nielsen, Martin Lindhardt
2017-01-01
, effort-reward imbalance) and psychological distress (stress symptoms and perceived stress). Methods A major reorganization of non-state public offices was effectuated in Denmark on 1 January 2007. In 2006 and 2008, we collected clinical and questionnaire data from 359 participants, 265 women and 94 men...... between the changes in AL and changes in psychosocial work environment and psychological distress. Conclusions This result leaves the conclusion unclear but contributes to the limited research in this area with a longitudinal design and focus on low-risk levels and small changes in AL in healthy people...
Transient Exciplex Formation Electron Transfer Mechanism
Directory of Open Access Journals (Sweden)
Michael G. Kuzmin
2011-01-01
Full Text Available Transient exciplex formation mechanism of excited-state electron transfer reactions is analyzed in terms of experimental data on thermodynamics and kinetics of exciplex formation and decay. Experimental profiles of free energy, enthalpy, and entropy for transient exciplex formation and decay are considered for several electron transfer reactions in various solvents. Strong electronic coupling in contact pairs of reactants causes substantial decrease of activation energy relative to that for conventional long-range ET mechanism, especially for endergonic reactions, and provides the possibility for medium reorganization concatenated to gradual charge shift in contrast to conventional preliminary medium and reactants reorganization. Experimental criteria for transient exciplex formation (concatenated mechanism of excited-state electron transfer are considered. Available experimental data show that this mechanism dominates for endergonic ET reactions and provides a natural explanation for a lot of known paradoxes of ET reactions.
International Nuclear Information System (INIS)
Oshima, Hiraku; Kinoshita, Masahiro
2015-01-01
In earlier works, we showed that the entropic effect originating from the translational displacement of water molecules plays the pivotal role in protein folding and denaturation. The two different solvent models, hard-sphere solvent and model water, were employed in theoretical methods wherein the entropic effect was treated as an essential factor. However, there were similarities and differences in the results obtained from the two solvent models. In the present work, to unveil the physical origins of the similarities and differences, we simultaneously consider structural transition, cold denaturation, and pressure denaturation for the same protein by employing the two solvent models and considering three different thermodynamic states for each solvent model. The solvent-entropy change upon protein folding/unfolding is decomposed into the protein-solvent pair (PA) and many-body (MB) correlation components using the integral equation theories. Each component is further decomposed into the excluded-volume (EV) and solvent-accessible surface (SAS) terms by applying the morphometric approach. The four physically insightful constituents, (PA, EV), (PA, SAS), (MB, EV), and (MB, SAS), are thus obtained. Moreover, (MB, SAS) is discussed by dividing it into two factors. This all-inclusive investigation leads to the following results: (1) the protein-water many-body correlation always plays critical roles in a variety of folding/unfolding processes; (2) the hard-sphere solvent model fails when it does not correctly reproduce the protein-water many-body correlation; (3) the hard-sphere solvent model becomes problematic when the dependence of the many-body correlation on the solvent number density and temperature is essential: it is not quite suited to studies on cold and pressure denaturating of a protein; (4) when the temperature and solvent number density are limited to the ambient values, the hard-sphere solvent model is usually successful; and (5) even at the ambient
Directory of Open Access Journals (Sweden)
Marijn E Struiksma
Full Text Available Neuropsychological and imaging studies have shown that the left supramarginal gyrus (SMG is specifically involved in processing spatial terms (e.g. above, left of, which locate places and objects in the world. The current fMRI study focused on the nature and specificity of representing spatial language in the left SMG by combining behavioral and neuronal activation data in blind and sighted individuals. Data from the blind provide an elegant way to test the supramodal representation hypothesis, i.e. abstract codes representing spatial relations yielding no activation differences between blind and sighted. Indeed, the left SMG was activated during spatial language processing in both blind and sighted individuals implying a supramodal representation of spatial and other dimensional relations which does not require visual experience to develop. However, in the absence of vision functional reorganization of the visual cortex is known to take place. An important consideration with respect to our finding is the amount of functional reorganization during language processing in our blind participants. Therefore, the participants also performed a verb generation task. We observed that only in the blind occipital areas were activated during covert language generation. Additionally, in the first task there was functional reorganization observed for processing language with a high linguistic load. As the visual cortex was not specifically active for spatial contents in the first task, and no reorganization was observed in the SMG, the latter finding further supports the notion that the left SMG is the main node for a supramodal representation of verbal spatial relations.
Reorganizing Complex Network to Improve Large-Scale Multiagent Teamwork
Directory of Open Access Journals (Sweden)
Yang Xu
2014-01-01
Full Text Available Large-scale multiagent teamwork has been popular in various domains. Similar to human society infrastructure, agents only coordinate with some of the others, with a peer-to-peer complex network structure. Their organization has been proven as a key factor to influence their performance. To expedite team performance, we have analyzed that there are three key factors. First, complex network effects may be able to promote team performance. Second, coordination interactions coming from their sources are always trying to be routed to capable agents. Although they could be transferred across the network via different paths, their sources and sinks depend on the intrinsic nature of the team which is irrelevant to the network connections. In addition, the agents involved in the same plan often form a subteam and communicate with each other more frequently. Therefore, if the interactions between agents can be statistically recorded, we are able to set up an integrated network adjustment algorithm by combining the three key factors. Based on our abstracted teamwork simulations and the coordination statistics, we implemented the adaptive reorganization algorithm. The experimental results briefly support our design that the reorganized network is more capable of coordinating heterogeneous agents.
Solution thermodynamics of valnemulin hydrogen fumarate in different pure solvents
International Nuclear Information System (INIS)
Ouyang, Jinbo; Wang, Jingkang; Huang, Xin; Bao, Ying; Wang, Yongli; Yin, Qiuxiang; Liu, Ailing; Li, Xudong; Hao, Hongxun
2015-01-01
Highlights: • The solubility of valnemulin hydrogen fumarate in five pure solvents was experimentally determined. • The solubility data were correlated by Wilson model, NRTL model and UNIQUAC model. • Mixing thermodynamic properties of valnemulin hydrogen fumarate in five pure solvents were calculated. - Abstract: Solubility of valnemulin hydrogen fumarate in five pure solvents was determined within temperature range of (278.15 to 323.15) K by a gravimetric method. The results show that the solubility of valnemulin hydrogen fumarate in tested pure solvents increases with the increasing temperature. The solubility values were correlated by the Wilson model, NRTL model and UNIQUAC model. The UNIQUAC volume parameter, area parameter, and Wilson liquid molar volume parameter of valnemulin hydrogen fumarate were estimated by the group contribution method. It was found that the correlated results are in good agreement with the experimental results. Furthermore, the mixing thermodynamic properties of valnemulin hydrogen fumarate in solutions, including the mixing Gibbs energy, the mixing enthalpy and entropy, were determined by using the Wilson model and the experimental solubility results.
Effect of pH on desorption of CO2 from alkanolamine - rich solvents
Du, Min
2017-08-01
Adipic acid was used as a pH regulator, which was added to 0.4 mol/L MEA, DEA and MDEA solvents during CO2 desorption process. It is found that when pH value of the solvents swing between 8-10, CO2 desorption rate enhanced, and energy consumption has declined obviously. This research may have reference significance on optimization of alkanolamine CO2 capture process.
Energy Technology Data Exchange (ETDEWEB)
Janssen, Heinz P. [Deutsche Gesellschaft fuer Sonnenenergie e.V. (DGS), Muenchen (Germany)
2010-07-01
The numerous tables, illustrations and check lists in the compact paperback under consideration support the inventory, recommendation of suitable measures of reorganization, estimation of the energy saving and cost saving as well as the answer of the most important customer questions in counselling interviews locally. The paperback contains the following aspects: (a) construction units and heating systems in existing buildings; (b) stocktaking; (c) requirements on the Energy Saving Ordinance (EnEV) 2009; (d) measures of reorganization; (e) estimation of energy conservation and cost savings; (f) financing programs; (g) energy passports.
Biodiesel production by direct transesterification of microalgal biomass with co-solvent.
Zhang, Yan; Li, Ya; Zhang, Xu; Tan, Tianwei
2015-11-01
In this study, a direct transesterification process using 75% ethanol and co-solvent was studied to reduce the energy consumption of lipid extraction process and improve the conversion yield of the microalgae biodiesel. The addition of a certain amount of co-solvent (n-hexane is most preferable) was required for the direct transesterification of microalgae biomass. With the optimal reaction condition of n-hexane to 75% ethanol volume ratio 1:2, mixed solvent dosage 6.0mL, reaction temperature 90°C, reaction time 2.0h and catalyst volume 0.6mL, the direct transesterification process of microalgal biomass resulted in a high conversion yield up to 90.02±0.55wt.%. Copyright © 2015 Elsevier Ltd. All rights reserved.
Restoring solvent for nuclear separation processes
International Nuclear Information System (INIS)
Reif, D.J.
1987-01-01
Solvent extraction separation processes are used to recover usable nuclear materials from spent fuels. These processes involve the use of an extractant/diluent (solvent) for separation of the reusable actinides from unwanted fission products. The most widely used processes employ tributyl phosphate as an extractant diluted with a normal-paraffin hydrocarbon. During use, the solvent is altered due to hydrolysis and radiolysis, forming materials that influence product losses, product decontamination, and separation efficiencies. In most processes, the solvent is recycled after cleaning. Solvent cleaning generally involves scrubbing with a sodium carbonate solution. Studies at the Savannah River Laboratory have shown that carbonate washing, although removing residual solvent activity, does not remove more solvent-soluble binding ligands (formed by solvent degradation), which hold fission products in the solvent. Treatment of the solvent with a solid adsorbent after carbonate washing removes binding ligands and significantly improves recycled solvent performance. Laboratory work to establish the advantage of adsorbent cleaning and the development of a full-scale adsorption process is described. The application of this process for cleaning the first cycle solvent of a Savannah River Plant production process is discussed
1985-08-01
Kodak) by crystallization from acetone; it was recrystallized twice from ethanol and dried in a vacuum oven. Tetraethylamonium perchlorate (TEAP) (G...the electrooxidation of in(Cp’) 2 , which yielded significantly smaller reverse (cathodic) currents in the most strongly coordinating solvents (DMX...DM50) at slower scan rates (< 0.5 V sec-1). Nevertheless, satisfactory a.c. polarograms were obtained for each of these system=. 5 4 Temperature
Selective solvent extraction of oils
Energy Technology Data Exchange (ETDEWEB)
1938-04-09
In the selective solvent extraction of naphthenic base oils, the solvent used consists of the extract obtained by treating a paraffinic base oil with a selective solvent. The extract, or partially spent solvent is less selective than the solvent itself. Selective solvents specified for the extraction of the paraffinic base oil are phenol, sulphur dioxide, cresylic acid, nitrobenzene, B:B/sup 1/-dichlorethyl ether, furfural, nitroaniline and benzaldehyde. Oils treated are Coastal lubricating oils, or naphthenic oils from the cracking, or destructive hydrogenation of coal, tar, lignite, peat, shale, bitumen, or petroleum. The extraction may be effected by a batch or counter-current method, and in the presence of (1) liquefied propane, or butane, or naphtha, or (2) agents which modify the solvent power such as, water, ammonia, acetonitrile, glycerine, glycol, caustic soda or potash. Treatment (2) may form a post-treatment effected on the extract phase. In counter-current treatment in a tower some pure selective solvent may be introduced near the raffinate outlet to wash out any extract therefrom.
7 CFR 4290.470 - Prior approval of merger, consolidation, or reorganization of RBIC.
2010-01-01
... merge, consolidate, change form of organization (corporation, limited liability company, or limited partnership) or reorganize without the Secretary's prior written approval. Any such merger, consolidation, or...
Graham, Polly B; Matus, Kira J M; Stratt, Richard M
2004-09-15
An intriguing energy-transfer experiment was recently carried out in methanol/carbon tetrachloride solutions. It turned out to be possible to watch vibrational energy accumulating in three of carbon tetrachloride's modes following initial excitation of O-H and C-H stretches in methanol, in effect making those CCl(4) modes "molecular thermometers" reporting on methanol's relaxation. In this paper, we use the example of a CCl(4) molecule dissolved in liquid argon to examine, on a microscopic level, just how this kind of thermal activation occurs in liquid solutions. The fact that even the lowest CCl(4) mode has a relatively high frequency compared to the intermolecular vibrational band of the solvent means that the only solute-solvent dynamics relevant to the vibrational energy transfer will be extraordinarily local, so much so that it is only the force between the instantaneously most prominent Cl and solvent atoms that will significantly contribute to the vibrational friction. We use this observation, within the context of a classical instantaneous-pair Landau-Teller calculation, to show that energy flows into CCl(4) primarily via one component of the nominally degenerate, lowest frequency, E mode and does so fast enough to make CCl(4) an excellent choice for monitoring methanol relaxation. Remarkably, within this theory, the different symmetries and appearances of the different CCl(4) modes have little bearing on how well they take up energy from their surroundings--it is only how high their vibrational frequencies are relative to the solvent intermolecular vibrational band edge that substantially favors one mode over another.
A Structural Knowledge Representation Approach in Emergency Knowledge Reorganization
Wang, Qingquan; Rong, Lili
2007-01-01
Facing complicate problems in emergency responses, decision makers should acquire sufficient background knowledge for efficient decision-making. Emergency knowledge acquired can be a kind of special product that is transferred among emergency decision makers and functional departments. The processing of knowledge product motivates the emergency knowledge decomposition and event-oriented knowledge integration, i.e. knowledge reorganization. Supported by the semantic power of category theory, t...
International Nuclear Information System (INIS)
Evanoff, S.P.
1995-01-01
The environmental and industrial hygiene regulations promulgated since 1980, most notably the Superfund Amendments and Reauthorization Act (SARA), the Hazardous and Solid Waste Amendments to the Resources Conservation and Recovery Act (RCRA), and the Clean Air Act Amendments of 1990, have brought about an increased emphasis on user exposure, hazardous waste generation, and air emissions. As a result, industry is performing a fundamental reassessment of cleaning solvents, processes, and procedures. The more progressive organizations have made their goal the elimination of solvents that may pose significant potential human health and environmental hazards. This chapter discusses solvent cleaning in metal-finishing, metal-manufacturing, and industrial maintenance applications; precision cleaning; and electronics manufacturing. Nonmetallic cleaning, adhesives, coatings, inks, and aerosols also will be addressed, but in a more cursory manner
Structural Reorganization of CNC in Injection-Molded CNC/PBAT Materials under Thermal Annealing.
Mariano, Marcos; El Kissi, Nadia; Dufresne, Alain
2016-10-04
Composite materials were prepared by extrusion and injection molding from polybutyrate adipate terephthalate (PBAT) and high aspect ratio cellulose nanocrystals (CNCs) extracted from capim dourado fibers. Three CNC contents were used, corresponding to 0.5, 1, and 2 times the theoretical percolation threshold. Small-amplitude oscillary shear (SAOS) experiments show that as the CNC content increases, a more elastic behavior is observed but no percolating network can form within the polymeric matrix as a result of the high shear rates involved during the injection-molding process. Annealing of the samples at 170 °C was performed, and the possible reorganization of the nanofiller was investigated. This reorganization was further elucidated using 2D-SAOS and creep experiments.
The excitatory/inhibitory input to orexin/hypocretin neuron soma undergoes day/night reorganization.
Laperchia, Claudia; Imperatore, Roberta; Azeez, Idris A; Del Gallo, Federico; Bertini, Giuseppe; Grassi-Zucconi, Gigliola; Cristino, Luigia; Bentivoglio, Marina
2017-11-01
Orexin (OX)/hypocretin-containing neurons are main regulators of wakefulness stability, arousal, and energy homeostasis. Their activity varies in relation to the animal's behavioral state. We here tested whether such variation is subserved by synaptic plasticity phenomena in basal conditions. Mice were sacrificed during day or night, at times when sleep or wake, respectively, predominates, as assessed by electroencephalography in matched mice. Triple immunofluorescence was used to visualize OX-A perikarya and varicosities containing the vesicular glutamate transporter (VGluT)2 or the vesicular GABA transporter (VGAT) combined with synaptophysin (Syn) as a presynaptic marker. Appositions on OX-A + somata were quantitatively analyzed in pairs of sections in epifluorescence and confocal microscopy. The combined total number of glutamatergic (Syn + /VGluT2 + ) and GABAergic (Syn + /VGAT + ) varicosities apposed to OX-A somata was similar during day and night. However, glutamatergic varicosities were significantly more numerous at night, whereas GABAergic varicosities prevailed in the day. Triple immunofluorescence in confocal microscopy was employed to visualize synapse scaffold proteins as postsynaptic markers and confirmed the nighttime prevalence of VGluT2 + together with postsynaptic density protein 95 + excitatory contacts, and daytime prevalence of VGAT + together with gephyrin + inhibitory contacts, while also showing that they formed synapses on OX-A + cell bodies. The findings reveal a daily reorganization of axosomatic synapses in orexinergic neurons, with a switch from a prevalence of excitatory innervation at a time corresponding to wakefulness to a prevalence of inhibitory innervations in the antiphase, at a time corresponding to sleep. This reorganization could represent a key mechanism of plasticity of the orexinergic network in basal conditions.
Directory of Open Access Journals (Sweden)
Eric Brewe
2011-09-01
Full Text Available Utilizing an energy-as-substance conceptual metaphor as a central feature of the introductory physics curriculum affords students a wealth of conceptual resources for reasoning about energy conservation, storage, and transfer. This paper first establishes the utility and function of a conceptual metaphor in developing student understanding of energy concepts. Then a curricular framework with a prominent energy-as-substance conceptual metaphor is described. The curricular framework involves both a reorganization of the content of introductory physics as well as a renewed focus. Reorganizing includes treating energy early and spiraling back to energy treatments. The refocusing includes emphasizing energy’s role in modeling phenomena and attending to the tools for representing energy conservation, storage, and transfer. Implementation of the energy framework is then described in the context of a Modeling Instruction course. Finally, qualitative evidence is presented showing student use of energy conceptual resources which are promoted in the curricular implementation.
Canyon solvent cleaning with solid adsorbents
International Nuclear Information System (INIS)
Reif, D.J.
1987-01-01
The HM Process at the Savannah River Plant (SRP) uses 7.5% tributyl phosphate in n-paraffin as an extraction solvent. During use, the solvent is altered due to hydrolysis and radiolysis, forming materials that influence product losses, product decontamination, and separation efficiencies. Laboratory studies to improve online solvent cleaning have shown that carbonate washing, although removing residual solvent activity, does not remove binding ligands that hold fission products in the solvent. Treatment of solvent with a solid adsorbent removes binding ligands and significantly improves recycle solvent performance. Both laboratory work defining a full-scale adsorption process and the use of the process to clean HM Process first cycle solvent are presented
Feng, Jun-Tao; Liu, Han-Qiu; Xu, Jian-Guang; Gu, Yu-Dong; Shen, Yun-Dong
2015-09-01
Total brachial plexus avulsion injury (BPAI) results in the total functional loss of the affected limb and induces extensive brain functional reorganization. However, because the dominant hand is responsible for more cognitive-related tasks, injuries on this side induce more adaptive changes in brain function. In this article, we explored the differences in brain functional reorganization after injuries in unilateral BPAI patients. We applied resting-state functional magnetic resonance imaging scanning to 10 left and 10 right BPAI patients and 20 healthy control subjects. The amplitude of low-frequency fluctuation (ALFF), which is a resting-state index, was calculated for all patients as an indication of the functional activity level of the brain. Two-sample t-tests were performed between left BPAI patients and controls, right BPAI patients and controls, and between left and right BPAI patients. Two-sample t-tests of the ALFF values revealed that right BPAIs induced larger scale brain reorganization than did left BPAIs. Both left and right BPAIs elicited a decreased ALFF value in the right precuneus (P right BPAI patients exhibited increased ALFF values in a greater number of brain regions than left BPAI patients, including the inferior temporal gyrus, lingual gyrus, calcarine sulcus, and fusiform gyrus. Our results revealed that right BPAIs induced greater extents of brain functional reorganization than left BPAIs, which reflected the relatively more extensive adaptive process that followed injuries of the dominant hand. Copyright © 2015 Elsevier Inc. All rights reserved.
An odd–even effect on solubility of dicarboxylic acids in organic solvents
International Nuclear Information System (INIS)
Zhang, Hui; Yin, Qiuxiang; Liu, Zengkun; Gong, Junbo; Bao, Ying; Zhang, Meijing; Hao, Hongxun; Hou, Baohong; Xie, Chuang
2014-01-01
Highlights: • The solubilities of the homologous series of C2–C10 dicarboxylic acids were determined in four selected solvents. • The experimental data were well correlated with the modified Apelblat equation. • The odd–even effect of solubility was found and explained. • The enthalpy, entropy and the molar Gibbs free energy of solution were predicted. - Abstract: The solubility of the homologous series of dicarboxylic acids, HOOC-(CH 2 ) n−2 -COOH (n = 2 to 10), in ethanol, acetic acid, acetone and ethyl acetate was measured at temperatures ranging from (278.15 to 323.15) K by a static analytic method at atmospheric pressure. Dicarboxylic acids with even number of carbon atoms exhibit lower values of solubility than adjacent homologues with odd carbon numbers. This odd–even effect of solubility is attributed to the twist of molecules and interlayer packing in solid state as explained in our previous work. The alternation varies in different solvents, which is believed to be associated with the properties of solvents. Finally, the dissolution enthalpy, dissolution entropy and the molar Gibbs free energy were calculated using the fitting parameters of the modified Apelblat equation. The molar Gibbs free energy also showed apparent odd–even alternation in keeping with the alternation of solubility
Next Generation Solvent Performance in the Modular Caustic Side Solvent Extraction Process - 15495
Energy Technology Data Exchange (ETDEWEB)
Smith, Tara E. [Savannah River Remediation, LLC., Aiken, SC (United States); Scherman, Carl [Savannah River Remediation, LLC., Aiken, SC (United States); Martin, David [Savannah River Remediation, LLC., Aiken, SC (United States); Suggs, Patricia [Savannah River Site (SRS), Aiken, SC (United States)
2015-01-14
Changes to the Modular Caustic Side Solvent Extraction Unit (MCU) flow-sheet were implemented in the facility. Implementation included changing the scrub and strip chemicals and concentrations, modifying the O/A ratios for the strip, scrub, and extraction contactor banks, and blending the current BoBCalixC6 extractant-based solvent in MCU with clean MaxCalix extractant-based solvent. During the successful demonstration period, the MCU process was subject to rigorous oversight to ensure hydraulic stability and chemical/radionuclide analysis of the key process tanks (caustic wash tank, solvent hold tank, strip effluent hold tank, and decontaminated salt solution hold tank) to evaluate solvent carryover to downstream facilities and the effectiveness of cesium removal from the liquid salt waste. Results indicated the extraction of cesium was significantly more effective with an average Decontamination Factor (DF) of 1,129 (range was 107 to 1,824) and that stripping was effective. The contactor hydraulic performance was stable and satisfactory, as indicated by contactor vibration, contactor rotational speed, and flow stability; all of which remained at or near target values. Furthermore, the Solvent Hold Tank (SHT) level and specific gravity was as expected, indicating that solvent integrity and organic hydraulic stability were maintained. The coalescer performances were in the range of processing results under the BOBCalixC6 flow sheet, indicating negligible adverse impact of NGS deployment. After the Demonstration period, MCU began processing via routine operations. Results to date reiterate the enhanced cesium extraction and stripping capability of the Next Generation Solvent (NGS) flow sheet. This paper presents process performance results of the NGS Demonstration and continued operations of MCU utilizing the blended BobCalixC6-MaxCalix solvent under the NGS flowsheet.
Could LC-NE-Dependent Adjustment of Neural Gain Drive Functional Brain Network Reorganization?
Directory of Open Access Journals (Sweden)
Carole Guedj
2017-01-01
Full Text Available The locus coeruleus-norepinephrine (LC-NE system is thought to act at synaptic, cellular, microcircuit, and network levels to facilitate cognitive functions through at least two different processes, not mutually exclusive. Accordingly, as a reset signal, the LC-NE system could trigger brain network reorganizations in response to salient information in the environment and/or adjust the neural gain within its target regions to optimize behavioral responses. Here, we provide evidence of the co-occurrence of these two mechanisms at the whole-brain level, in resting-state conditions following a pharmacological stimulation of the LC-NE system. We propose that these two mechanisms are interdependent such that the LC-NE-dependent adjustment of the neural gain inferred from the clustering coefficient could drive functional brain network reorganizations through coherence in the gamma rhythm. Via the temporal dynamic of gamma-range band-limited power, the release of NE could adjust the neural gain, promoting interactions only within the neuronal populations whose amplitude envelopes are correlated, thus making it possible to reorganize neuronal ensembles, functional networks, and ultimately, behavioral responses. Thus, our proposal offers a unified framework integrating the putative influence of the LC-NE system on both local- and long-range adjustments of brain dynamics underlying behavioral flexibility.
Purex process solvent: literature review
International Nuclear Information System (INIS)
Geier, R.G.
1979-10-01
This document summarizes the data on Purex process solvent presently published in a variety of sources. Extracts from these various sources are presented herein and contain the work done, the salient results obtained, and the original, unaltered conclusions of the author of each paper. Three major areas are addressed: solvent stability, solvent quality testing, and solvent treatment processes. 34 references, 44 tables
Purex process solvent: literature review
Energy Technology Data Exchange (ETDEWEB)
Geier, R.G.
1979-10-01
This document summarizes the data on Purex process solvent presently published in a variety of sources. Extracts from these various sources are presented herein and contain the work done, the salient results obtained, and the original, unaltered conclusions of the author of each paper. Three major areas are addressed: solvent stability, solvent quality testing, and solvent treatment processes. 34 references, 44 tables.
GC-MS analysis of ethanol solution with D2O as solvent implanted by low energy N+
International Nuclear Information System (INIS)
Shi Huaibin; Shao Chunlin; Yu Zengliang
2001-10-01
Low energy ions were produced by N 2 glow-discharge. The positive ones were accelerated into ethanol solution with D 2 O as solvent to induce chemical reactions. GC-MS analysis showed that DCH 2 CH 2 OH, HOCH 2 CH 2 OD were produced by such kind of implantation. Thus, it was proved that the reaction was mainly caused by radicals generated by decomposition of water molecules, D . and . OD played an important role in the process. Meanwhile, CH 3 COOD and HOCH 2 CH 2 ND 2 were also found in the products, so it was concluded that the reaction was carried out under an oxidative atmosphere, which was thought to be probably related to . OD radicals, too. The capture of D from D 2 O by N + to form . ND 2 radicals was not only an initial step to produce HOCH 2 CH 2 ND 2 but also served as a probable pattern for 'nitrogen deposition'. All these were helpful to reveal the mechanism of the reaction induced by low energy N + implanting into solution samples
Information report about the energy; Rapport d'information sur l'energie
Energy Technology Data Exchange (ETDEWEB)
NONE
2001-01-01
In the context of the the International Conference on the climatic changes at La Haye, the projects of the nuclear industry reorganizing and the network energies market deregulation, the french government organized some discussions on the energy. Four subjects have been chosen to answer to the following four questions: What about the energy supply and demand in the future? How take up the environmental challenges of the energy? What is the future of the electro- nuclear industry? Towards which new economic organization of network energies will emerge the deregulation of the electric power and gas market? This document presents the conclusions of these four thematic meetings. (A.L.B.)
Solvent recyclability in a multistep direct liquefaction process
Energy Technology Data Exchange (ETDEWEB)
Hetland, M.D.; Rindt, J.R. [Univ. of North Dakota, Grand Forks, ND (United States)
1995-12-31
Direct liquefaction research at the Energy & Environmental Research Center (EERC) has, for a number of years, concentrated on developing a direct liquefaction process specifically for low-rank coals (LRCs) through the use of hydrogen-donating solvents and solvents similar to coal-derived liquids, the water/gas shift reaction, and lower-severity reaction conditions. The underlying assumption of all of the research was that advantage could be taken of the reactivity and specific qualities of LRCs to produce a tetrahydrofuran (THF)-soluble material that might be easier to upgrade than the soluble residuum produced during direct liquefaction of high-rank coals. A multistep approach was taken to produce the THF-soluble material, consisting of (1) preconversion treatment to prepare the coal for solubilization, (2) solubilization of the coal in the solvent, and (3) polishing to complete solubilization of the remaining material. The product of these three steps can then be upgraded during a traditional hydrotreatment step. The results of the EERC`s research indicated that additional studies to develop this process more fully were justified. Two areas were targeted for further research: (1) determination of the recyclability of the solvent used during solubilization and (2) determination of the minimum severity required for hydrotreatment of the liquid product. The current project was funded to investigate these two areas.
Rey, J; Bley, M; Dufrêche, J-F; Gourdin, S; Pellet-Rostaing, S; Zemb, T; Dourdain, S
2017-11-21
In the second part of this study, we analyze the free energy of transfer in the case of synergistic solvent extraction. This free energy of the transfer of an ion in dynamic equilibrium between two coexisting phases is decomposed into four driving forces combining long-range interactions with the classical complexation free energy associated with the nearest neighbors. We demonstrate how the organometallic complexation is counterbalanced by the cost in free energy related to structural change on the colloidal scale in the solvent phase. These molecular forces of synergistic extraction are driven not only by the entropic term associated with the tight packing of electrolytes in the solvent and by the free energy cost of coextracting water toward the hydrophilic core of the reverse aggregates present but also by the entropic costs in the formation of the reverse aggregate and by the interfacial bending energy of the extractant molecules packed around the extracted species. Considering the sum of the terms, we can rationalize the synergy observed, which cannot be explained by classical extraction modeling. We show an industrial synergistic mixture combining an amide and a phosphate complexing site, where the most efficient/selective mixture is observed for a minimal bending energy and maximal complexation energy.
Highly efficient secondary dewatering of dewatered sewage sludge using low boiling point solvents.
He, Chao; Chena, Chia-Lung; Xu, Zhirong; Wang, Jing-Yuan
2014-01-01
Secondary dewatering of dewatered sludge is imperative to make conventional drying and incineration of sludge more economically feasible. In this study, a secondary dewatering of dewatered sludge with selected solvents (i.e. acetone and ethanol) followed by vacuum filtration and nature drying was investigated to achieve in-depth dewatering. After the entire secondary dewatering process, the sludge was shown to be odourless and the organic matter content was greatly retained. Increased mean particle size of sludge after solvent contact improved solid-liquid separation. With an acetone/sludge ratio of 3:1 (mL:g) in solvent contact and subsequent nature drying at ambient temperature after 24 h, the moisture content of sludge can be reduced to a level less than 20%. It is found that the polysaccharides were mainly precipitated by acetone, whereas the release ratios of protein and DNA were increased significantly as the added acetone volumes were elevated. During nature drying, accumulated evaporation rates of the sludge after solvent contact were 5-6 times higher than original dewatered sludge. Furthermore, sludge after acetone contact had better nature drying performance than ethanol. The two-stage dewatering involves solvent contact dewatering and solvent enhanced evaporation dewatering. Through selecting an appropriate solvent/sludge ratio as well as economical solvents and minimizing the solvent loss in a closed-pilot system, this dewatering process can be competitive in industrial applications. Therefore, this solvent-aided secondary dewatering is an energy-saving technology for effective in-depth dewatering of dewatered sludge and subsequent sludge utilization.
Energy Technology Data Exchange (ETDEWEB)
NONE
2010-07-01
Climate protection and high energy costs require a reduction of the energy consumption in new buildings and in existing buildings. In 1995, the city Bad Homburg v.d. Hoehe (Federal Republic of Germany) let draw up an energy concept in order to uncover the potentials to effective climate protection. The brochure under consideration is addressed to house owners which would like to reorganize their buildings professionally and energy-saving and to receive a ''first aid'' with this brochure. This brochure consists of the following contributions: (a) Energy-saving construction and reorganization - an investment into the future; (b) Measures of reorganization and saving potentials; (c) Renewable energies in the house; (d) Electricity: The energy in the background; (e) Financial incentives in the overview. (orig./GL)
Brown, Justin L; Nair, Lakshmi S; Laurencin, Cato T
2008-08-01
Solvent/non-solvent sintering creates porous polymeric microsphere scaffolds suitable for tissue engineering purposes with control over the resulting porosity, average pore diameter, and mechanical properties. Five different biodegradable biocompatible polyphosphazenes exhibiting glass transition temperatures from -8 to 41 degrees C and poly (lactide-co-glycolide), (PLAGA) a degradable polymer used in a number of biomedical settings, were examined to study the versatility of the process and benchmark the process to heat sintering. Parameters such as: solvent/non-solvent sintering solution composition and submersion time effect the sintering process. PLAGA microsphere scaffolds fabricated with solvent/non-solvent sintering exhibited an interconnected porosity and pore size of 31.9% and 179.1 mum, respectively which was analogous to that of conventional heat sintered PLAGA microsphere scaffolds. Biodegradable polyphosphazene microsphere scaffolds exhibited a maximum interconnected porosity of 37.6% and a maximum compressive modulus of 94.3 MPa. Solvent/non-solvent sintering is an effective strategy for sintering polymeric microspheres, with a broad spectrum of glass transition temperatures, under ambient conditions making it an excellent fabrication route for developing tissue engineering scaffolds and drug delivery vehicles. (c) 2007 Wiley Periodicals, Inc.
International Nuclear Information System (INIS)
Wang, Jinxiu; Xie, Chuang; Yin, Qiuxiang; Tao, Linggang; Lv, Jun; Wang, Yongli; He, Fang; Hao, Hongxun
2016-01-01
Highlights: • Solubility of cefmenoxime hydrochloride in pure and binary solvents was determined. • The experimental solubility data were correlated by thermodynamic models. • A model was employed to calculate the melting temperature of cefmenoxime hydrochloride. • Mixing thermodynamic properties of cefmenoxime hydrochloride were calculated. - Abstract: The solubility of cefmenoxime hydrochloride in pure solvents and binary solvent mixtures was measured at temperatures from (283.15 to 313.15) K by using the UV spectroscopic method. The results reveal that the solubility of cefmenoxime hydrochloride increases with increasing temperature in all solvent selected. The solubility of cefmenoxime hydrochloride reaches its maximum value when the mole fraction of isopropanol is 0.2 in the binary solvent mixtures of (isopropanol + water). The modified Apelblat equation and the NRTL model were successfully used to correlate the experimental solubility in pure solvents while the modified Apelblat equation, the CNIBS/R–K model and the Jouyban–Acree model were applied to correlate the solubility in binary solvent mixtures. In addition, the mixing thermodynamic properties of cefmenoxime hydrochloride in different solvents were also calculated based on the NRTL model and experimental solubility data.
A Combustion Chemistry Analysis of Carbonate Solvents in Li-Ion Batteries
Energy Technology Data Exchange (ETDEWEB)
Harris, S J; Timmons, A; Pitz, W J
2008-11-13
Under abusive conditions Li-ion batteries can rupture, ejecting electrolyte and other flammable gases. In this paper we consider some of the thermochemical properties of these gases that will determine whether they ignite and how energetically they burn. We show that flames of carbonate solvents are fundamentally less energetic than those of conventional hydrocarbons. An example of this difference is given using a recently developed mechanism for dimethyl carbonate (DMC) combustion, where we show that a diffusion flame burning DMC has only half the peak energy release rate of an analogous propane flame. We find a significant variation among the carbonate solvents in the factors that are important to determining flammability, such as combustion enthalpy and vaporization enthalpy. This result suggests that thermochemical and kinetic factors might well be considered when choosing solvent mixtures.
International Nuclear Information System (INIS)
Xiao, Yan; Wang, Jingkang; Wang, Ting; Ouyang, Jinbo; Huang, Xin; Hao, Hongxun; Bao, Ying; Fang, Wen; Yin, Qiuxiang
2016-01-01
Highlights: • Solubility of DEM Form II in mono-solvents and binary solvent mixtures was measured. • Regressed UNIFAC model was used to predict the solubility in solvent mixtures. • The experimental solubility data were correlated by different models. - Abstract: UV spectrometer method was used to measure the solubility data of dabigatran etexilate mesylate (DEM) Form II in five mono-solvents (methanol, ethanol, ethane-1,2-diol, DMF, DMAC) and binary solvent mixtures of methanol and ethanol in the temperature range from 287.37 K to 323.39 K. The experimental solubility data in mono-solvents were correlated with modified Apelblat equation, van’t Hoff equation and λh equation. GSM model and Modified Jouyban-Acree model were employed to correlate the solubility data in mixed solvent systems. And Regressed UNIFAC model was used to predict the solubility of DEM Form II in the binary solvent mixtures. Results showed that the predicted data were consistent with the experimental data.
Tekin, Nalan; Pir, Hacer; Sagdinc, Seda
2012-12-01
The effects of 15 solvents on the C=O stretching vibrational frequency of flurbiprofen (FBF) were determined to investigate solvent-solute interactions. Solvent effects on the geometry and C=O stretching vibrational frequency, ν(C=O), of FBF were studied theoretically at the DFT/B3LYP and HF level in combination with the polarizable continuum model and experimentally using attenuated total reflection infrared spectroscopy (ATR-IR). The calculated C=O stretching frequencies in the liquid phase are in agreement with experimental values. Moreover, the wavenumbers of ν(C=O) of FBF in different solvents have been obtained and correlated with the Kirkwood-Bauer-Magat equation (KBM), the solvent acceptor numbers (ANs), and the linear solvation energy relationships (LSERs). The solvent-induced stretching vibrational frequency shifts displayed a better correlation with the LSERs than with the ANs and KBM.
Reactivity of solvent alcohol on degradation of CFC113
International Nuclear Information System (INIS)
Nakagawa, Seiko
2003-01-01
1,1,2-Trichloro-trifluoroethane (CFC113) was dissolved in alkaline 1-butanol, 2-butanol, iso-butyl alcohol, and phenyl ethyl alcohol and irradiated with 60 Co gamma rays after purged with pure nitrogen gas. In all these solvents, the concentration of CFC113 and hydroxide ion decreased and that of chloride ion increased with a dose observed in 2-propanol solution. The reaction efficiency increases in order of 1-butanol< iso-butyl alcohol< phenyl ethyl alcohol<2-butanol<2-propanol. The solvent effect will depend on the binding energy of the αC-H of the alcohol molecule and electron affinity and dipole moment of the ketones or aldehydes produced from the alcohols
International Nuclear Information System (INIS)
Gavrilov, V.I.; Gumerov, N.S.; Rakhmatullin, R.R.
1990-01-01
Effect of solvent nature on nucleophilic capacity of three-coordinated arsenic and the equilibrium state of 10-phenylphenoxarsine (PA) reaction with methyl iodide are studied. Kinetic investigations are carried out by the conductometry at 24,35,45 deg C. It is established that quaternization of PA with methyl iodide when substituting a solvent (ketone for alcohol) increases 3-14 times with simultaneous growth of the activation energy value. When transforming from aprotic solvents to protic ones PA interaction equilibrium with methyl iodide shifts to the side of arsonic salt formation
Anthropogenic Reorganization of Critical Zone in Intensively Managed Landscapes
Kumar, P.; Anders, A. M.; Bettis, E. A., III; Blair, N. E.; Filley, T. R.; Grimley, D. A.; Le, P. V.; Lin, H.; Lin, Y. F. F.; Keefer, D. A.; Keefer, L. L.; Muste, M.; Packman, A. I.; Papanicolaou, T.; Rhoads, B. L.; Richardson, M.; Schnoebelen, D. J.; Stumpf, A.; Ward, A. S.; Wilson, C. G.; Woo, D.; Yan, Q.; Goodwell, A. E.
2016-12-01
Intensification of industrial agricultural practices has resulted in some of the most profound global impacts in the Anthropocene. These include eutrophication of lakes, rivers, and oceans from nutrient loading, degradation of arable land from the loss of fertile organic soils through erosion, and loss and degradation of soil organic matter from mechanical impacts on the soil, among others. As we prepare to feed additional 2 billion people by 2050 along with the emerging practices of farming for bioenergy production, these practices will intensify further whose goal is to overcome bio-geo-physical rate limitations and rate limiting states to enhance agricultural productivity. These rate-enhancing efforts generally target the fast response production processes, creating an imbalance with the slower assimilative processes in the Critical Zone that cascade through complex inter-dependencies across carbon, soil, water, nutrient and ecological systems. These imbalances modify stores and create gradients for flux, which over time reorganize the landscape, both in structure and function. In this presentation we show how these reorganizations are occurring in the Critical Zone of intensively managed landscapes, and argue that an integrated understanding of such profound changes are necessary for developing sustainable solutions for maintaining agricultural productivity and mitigating agriculture based environmental impacts.
Emergent reorganization of an evolving experimental landscape under changing climatic forcing
Singh, A.; Tejedor, A.; Zaliapin, I. V.; Reinhardt, L.; Foufoula-Georgiou, E.
2014-12-01
Understanding landscape re-organization under changing climatic forcing is fundamental to advancing our understanding of geomorphic transport laws under transient conditions, developing predictive models of landscape response to external perturbations, and interpreting the stratigraphic record for past climates by incorporating possible regime shifts. Real landscape observations for long-term analysis are limited and to this end a high resolution controlled laboratory experiment was conducted at the St. Anthony Falls laboratory at the University of Minnesota. Elevation data were collected at temporal resolution of 5 mins and spatial resolution of 0.5 mm as the landscape approached steady state (for a constant uplift and precipitation rate) and in the transient state (under the same uplift and 5x precipitation). The results reveal rapid topographic re-organization under a five-fold precipitation increase with the fluvial regime expanding into previously debris dominated regime, accelerated erosion happening at hillslope scales, and rivers shifting from an erosion-limited to a transport-limited regime. By studying the space-time structure of the individual erosional and depositional events in terms of their size, location, clustering, and total volume we report complex space-time patterns of change which are scale-dependent and bounded by the river network topology. At the same time, the river network topology itself adjusts at smaller scales, with new channels added to accommodate increased hillslope erosional transport, further adjusting the landscape. Some new ideas related to landscape variability and entropy evolution at different scales during steady and transient states and the possibility of analyzing the self-organization with Optimal Mass Transport (OMT) metrics to infer possible underlying "optimality" principles governing the re-organization will also be presented.
Cesium Concentration in MCU Solvent
International Nuclear Information System (INIS)
Walker, D
2006-01-01
During Modular Caustic-Side Solvent Extraction (CSSX) Unit (MCU) operations, Cs-137 concentrations in product streams will vary depending on the location in the process and on the recent process conditions. Calculations of cesium concentrations under a variety of operating conditions reveal the following: (1) Under nominal operations with salt solution feed containing 1.1 Ci Cs-137 per gallon, the maximum Cs-137 concentration in the process will occur in the strip effluent (SE) and equal 15-16.5 Ci/gal. (2) Under these conditions, the majority of the solvent will contain 0.005 to 0.01 Ci/gal, with a limited portion of the solvent in the contactor stages containing ∼4 Ci/gal. (3) When operating conditions yield product near 0.1 Ci Cs-137/gal in the decontaminated salt solution (DSS), the SE cesium concentration will be the same or lower than in nominal operations, but majority of the stripped solvent will increase to ∼2-3 Ci/gal. (4) Deviations in strip and waste stream flow rates cause the largest variations in cesium content: (a) If strip flow rates deviate by -30% of nominal, the SE will contain ∼23 Ci/gal, although the cesium content of the solvent will increase to only 0.03 Ci/gal; (b) If strip flow rate deviates by -77% (i.e., 23% of nominal), the SE will contain 54 Ci/gal and solvent will contain 1.65 Ci/gal. At this point, the product DSS will just reach the limit of 0.1 Ci/gal, causing the DSS gamma monitors to alarm; and (c) Moderate (+10 to +30%) deviations in waste flow rate cause approximately proportional increases in the SE and solvent cesium concentrations. Recovery from a process failure due to poor cesium stripping can achieve any low cesium concentration required. Passing the solvent back through the contactors while recycling DSS product will produce a ∼70% reduction during one pass through the contactors (assuming the stripping D value is no worse than 0.36). If the solvent is returned to the solvent hold tank (containing additional
Determination of solvent concentration-dependent dispersion in the vapor extraction (VAPEX) process
Energy Technology Data Exchange (ETDEWEB)
Abukhalifeh, H.; Lohi, A.; Upreti, S. [Ryerson Polytechnic Univ., Toronto, ON (Canada)
2008-07-01
This paper presented the results of a computational algorithm that revealed the optimal conditions required for vapor extraction (VAPEX) for a solvent gas-heavy oil system. VAPEX is a promising recovery process because it requires low energy use and emits fewer greenhouse gases to the atmosphere compared to other enhanced oil recovery methods. The process is governed by the dispersion of solvent gases into heavy oil and bitumen. As such, it is essential to accurately determine solvent dispersion in VAPEX in order to effectively predict the amount and time scale of oil recovery, and to optimize field operations. VAPEX experiments were conducted in this study to determined the dispersion coefficient of a solvent as a function of its concentration in heavy oil and bitumen. The principles of variational calculus were used together with a mass transfer model of the experimental process. It was concluded that the oil production determined by the model should agree with its experimental counterpart, given the optimal gas dispersion versus concentration function.
Iodine removing method in organic solvent
International Nuclear Information System (INIS)
Suzuki, Takeo; Sakurai, Manabu
1988-01-01
Purpose: To effectively remove iodine in an organic solvent to thereby remove iodine in the solvent that can be re-used or put to purning treatment. Method: Organic solvent formed from wastes of nuclear facilities is mixed with basic lead acetate, or silica gel or activated carbon incorporated with such a compound to adsorb iodine in the organic solvent to the basic lead acetate. Then, iodine in the organic solvent is removed by separating to eliminate the basic lead acetate adsorbing iodine from the organic solvent or by passing the organic solvent through a tower or column charged or pre-coated with silica gel or activated carbon incorporated with lead acetate. By using basic lead acetate as the adsorbents, iodine can effective by adsorbed and eliminated. Thus, the possibility of circumstantial release of iodine can be reduced upon reusing or burning treatment of the organic solvent. (Kamimura, M.)
AMP-activated protein kinase induces actin cytoskeleton reorganization in epithelial cells
International Nuclear Information System (INIS)
Miranda, Lisa; Carpentier, Sarah; Platek, Anna; Hussain, Nusrat; Gueuning, Marie-Agnes; Vertommen, Didier; Ozkan, Yurda; Sid, Brice; Hue, Louis; Courtoy, Pierre J.; Rider, Mark H.; Horman, Sandrine
2010-01-01
AMP-activated protein kinase (AMPK), a known regulator of cellular and systemic energy balance, is now recognized to control cell division, cell polarity and cell migration, all of which depend on the actin cytoskeleton. Here we report the effects of A769662, a pharmacological activator of AMPK, on cytoskeletal organization and signalling in epithelial Madin-Darby canine kidney (MDCK) cells. We show that AMPK activation induced shortening or radiation of stress fibers, uncoupling from paxillin and predominance of cortical F-actin. In parallel, Rho-kinase downstream targets, namely myosin regulatory light chain and cofilin, were phosphorylated. These effects resembled the morphological changes in MDCK cells exposed to hyperosmotic shock, which led to Ca 2+ -dependent AMPK activation via calmodulin-dependent protein kinase kinase-β(CaMKKβ), a known upstream kinase of AMPK. Indeed, hypertonicity-induced AMPK activation was markedly reduced by the STO-609 CaMKKβ inhibitor, as was the increase in MLC and cofilin phosphorylation. We suggest that AMPK links osmotic stress to the reorganization of the actin cytoskeleton.
Directory of Open Access Journals (Sweden)
Ana Carolina de Souza Chagas
2003-02-01
Full Text Available Os experimentos envolvendo o uso de acaricidas sintéticos ou naturais, geralmente necessitam da utilização de um solvente. Com a finalidade de verificar a sensibilidade do carrapato bovino Boophilus microplus a diferentes solventes, larvas e fêmeas ingurgitadas deste ectoparasito foram expostas a sete solventes em cinco diferentes concentrações, na ausência e presença de azeite de oliva. Os resultados mostraram que a utilização do azeite de oliva não produz resultados diferentes estatisticamente em testes de larvas com papel impregnado, fato não verificado em testes de imersão de adultos com compostos hidrofílicos. A mortalidade média causada pelos solventes foi menor nos testes com papel impregnado, aumentando nos testes de imersão de larvas e de adultos. Solventes de baixo peso molecular e pouca viscosidade como o álcool metílico e o álcool etílico, não interferiram na mortalidade média em testes biológicos de B. microplus, principalmente em concentrações inferiores a 76%.Experiments carried out with synthetic or natural acaricides usually use a solvent. To investigate the sensitivity of Boophilus microplus cattle tick to different solvents, larvae and engorged female were subjected to seven solvents in five different concentrations. It was done in the presence and absence of olive oil. The results showed that the utilization of olive oil doesn't produce different statistical results in impregnated paper larvae test. It did not happen in adults immersion test with hydrophilic compounds. The mean mortality caused by solvents was small in impregnated paper larvae test, increasing in immersion tests of larvae and adults. Solvents with low molecular weight and viscosity like ethyl alcohol and methyl alcohol did not cause interference in the mortality of B. microplus in biological tests, mainly in concentrations below 76%.
DEFF Research Database (Denmark)
Nagy, Gergely; Kovacs, Laszlo; Unnep, Renata
2013-01-01
and in unicellular organisms, we discuss the advantages and technical and methodological limitations of timeresolved SANS. We present a detailed and more systematical investigation of the kinetics of light-induced structural reorganizations in isolated spinach thylakoid membranes, which show how changes...
Technology of extraction by solvent in pulsed columns
International Nuclear Information System (INIS)
Ros, P.
1992-01-01
Since its creation, the CEA (Commissariat a l'energie atomique) has produced several separation processes for natural or enriched uranium treatment and the treatment of spent fuels coming from nuclear reactors. Among these technologies, extraction by solvent is broadly used for separation and purification of nuclear matters. This technology can be used for other applications as hydrometallurgy, chemistry, pharmaceutics, depollution, agro-industry
Selection and design of solvents
DEFF Research Database (Denmark)
Gani, Rafiqul
and design of solvents will be presented together with application examples. The selection problem is defined as finding known chemicals that match the desired functions of a solvent for a specified set of applications. The design problem is defined as finding the molecular structure (or mixture of molecules....... With increasing interest on issues such as waste, sustainability, environmental impact and green chemistry, the selection and design of solvents have become important problems that need to be addressed during chemical product-process design and development. Systematic methods and tools suitable for selection......) that match the desired functions of a solvent for a specified set of applications. Use of organic chemicals and ionic liquids as solvents will be covered....
Mirror therapy in lower limb amputees. A look beyond primary motor cortex reorganization
Energy Technology Data Exchange (ETDEWEB)
Seidel, S.; Essmeister, M.; Sycha, T.; Auff, E. [Vienna Medical Univ. (Austria). Dept. of Neurology; Kasprian, G.; Furtner, J.; Schoepf, V.; Prayer, D. [Vienna Medical Univ. (Austria). Dept. of Neuroradiology
2011-11-15
Phantom pain in upper limb amputees is associated with the extent of reorganization in the primary sensorimotor cortex. Mirror visual feedback therapy has been shown to improve phantom pain. We investigated the extent of cortical reorganization in lower limb amputees and changes in neural activity induced by mirror therapy. Eight lower limb amputees underwent 12 sessions of MVFT and functional magnetic resonance imaging (fMRI) of the brain before the first and after the last MVFT session. FMRI sessions consisted of two runs in which subjects were instructed to perform repetitive movement of the healthy and phantom ankle. Before MVFT, the mean phantom pain intensity was 4.6 {+-} 3.1 on a visual analog scale and decreased to 1.8 {+-} 1.7 (p = 0.04). We did not observe a consistent pattern of cortical activation in primary sensorimotor areas during phantom limb movements. Following MVFT, increased activity was obtained in the right orbitofrontal cortex during phantom ankle movements. Comparison of cortical activity during movements of the phantom ankle and the intact ankle showed significantly higher activity in the left inferior frontal cortex (pars triangularis). These results question the known association between phantom pain and primary sensorimotor reorganization and propose reorganizational changes involving multiple cortical areas in lower limb amputees. Finally, reduction of phantom pain after mirror visual feedback therapy was associated with increased prefrontal cortical activity during phantom ankle movements. (orig.)
International Nuclear Information System (INIS)
1999-11-01
The liberalization of energy markets offers new opportunities to the actors of this sector. Input regulatory barriers are going to be suppressed and generate a competition between actors from various origins (petroleum, natural gas, electric power industries, etc..). The economical model based on a vertically-integrated mono-energy activity is progressively replaced by a multi-energy model. This study analyzes the strategic behaviour and the financial performances of more than 20 major actors of the energy sector and tries to answer the following questions: which market segments will be the most concerned by competition? Which actors will win this new challenge? What are the perspectives of reorganization of the energy sector? (J.S.)
Juenger, Hendrik; Koerte, Inga K; Muehlmann, Marc; Mayinger, Michael; Mall, Volker; Krägeloh-Mann, Ingeborg; Shenton, Martha E; Berweck, Steffen; Staudt, Martin; Heinen, Florian
2014-11-01
Early unilateral brain lesions can lead to different types of corticospinal (re-)organization of motor networks. In one group of patients, the contralesional hemisphere exerts motor control not only over the contralateral non-paretic hand but also over the (ipsilateral) paretic hand, as the primary motor cortex is (re-)organized in the contralesional hemisphere. Another group of patients with early unilateral lesions shows "normal" contralateral motor projections starting in the lesioned hemisphere. We investigated how these different patterns of cortical (re-)organization affect interhemispheric transcallosal connectivity in patients with congenital hemiparesis. Eight patients with ipsilateral motor projections (group IPSI) versus 7 patients with contralateral motor projections (group CONTRA) underwent magnetic resonance diffusion tensor imaging (DTI). The corpus callosum (CC) was subdivided in 5 areas (I-V) in the mid-sagittal slice and volumetric information. The following diffusion parameters were calculated: fractional anisotropy (FA), trace, radial diffusivity (RD), and axial diffusivity (AD). DTI revealed significantly lower FA, increased trace and RD for group IPSI compared to group CONTRA in area III of the corpus callosum, where transcallosal motor fibers cross the CC. In the directly neighboring area IV, where transcallosal somatosensory fibers cross the CC, no differences were found for these DTI parameters between IPSI and CONTRA. Volume of callosal subsections showed significant differences for area II (connecting premotor cortices) and III, where group IPSI had lower volume. The results of this study demonstrate that the callosal microstructure in patients with congenital hemiparesis reflects the type of cortical (re-)organization. Early lesions disrupting corticospinal motor projections to the paretic hand consecutively affect the development or maintenance of transcallosal motor fibers. Copyright © 2014 European Paediatric Neurology Society
A Sustainable Redox-Flow Battery with an Aluminum-Based, Deep-Eutectic-Solvent Anolyte.
Zhang, Changkun; Ding, Yu; Zhang, Leyuan; Wang, Xuelan; Zhao, Yu; Zhang, Xiaohong; Yu, Guihua
2017-06-19
Nonaqueous redox-flow batteries are an emerging energy storage technology for grid storage systems, but the development of anolytes has lagged far behind that of catholytes due to the major limitations of the redox species, which exhibit relatively low solubility and inadequate redox potentials. Herein, an aluminum-based deep-eutectic-solvent is investigated as an anolyte for redox-flow batteries. The aluminum-based deep-eutectic solvent demonstrated a significantly enhanced concentration of circa 3.2 m in the anolyte and a relatively low redox potential of 2.2 V vs. Li + /Li. The electrochemical measurements highlight that a reversible volumetric capacity of 145 Ah L -1 and an energy density of 189 Wh L -1 or 165 Wh kg -1 have been achieved when coupled with a I 3 - /I - catholyte. The prototype cell has also been extended to the use of a Br 2 -based catholyte, exhibiting a higher cell voltage with a theoretical energy density of over 200 Wh L -1 . The synergy of highly abundant, dendrite-free, multi-electron-reaction aluminum anodes and environmentally benign deep-eutectic-solvent anolytes reveals great potential towards cost-effective, sustainable redox-flow batteries. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Reorganization at Oryx Energy focuses on teamwork, technology
International Nuclear Information System (INIS)
Box, J.W.
1993-01-01
As one of the largest independent oil and gas companies in the world, Oryx Energy Co. has become a strong international player, In an increasingly global business, they are competing with some very tough international companies. This competition calls for their continued focus on technology and innovative ways of conducting business, not only on the international scene but also in the U.S. Here the author focuses on ways his company is approaching U.S. activities, both onshore and in the Gulf of Mexico
Energy Technology Data Exchange (ETDEWEB)
Hofstetter, T.B.
2002-07-01
This final report for the Swiss Federal Office of Energy (SFOE) presents the results of a project in which two methods of dealing with solvent wastes were compared - distillation or incineration. The results of an analysis made of two case studies, a waste-solvent incineration plant and a batch distillation column, are presented. These were used to develop a simplified evaluation model for the two methods. The three methods used for the analysis of environmental impact are described - Eco-Indicator 99, ecological scarcity and primary energy demand. The authors note that the distillation model cannot be generally applied as the process is very dependent on the particular mixture of solvents being distilled and that the energy assessment method is dependent on the particular form of energy substituted by the energy produced in the incineration system. The evaluation model developed was used for 5 different mixtures of solvents. The results of the project show that apart from the availability of an accurate evaluation model, the life-cycle inventories for petrochemical production of solvents are limited and may compromise the applicability of the model to other mixtures of solvents.
Hazardous solvent substitution
International Nuclear Information System (INIS)
Twitchell, K.E.
1995-01-01
This article is an overview of efforts at INEL to reduce the generation of hazardous wastes through the elimination of hazardous solvents. To aid in their efforts, a number of databases have been developed and will become a part of an Integrated Solvent Substitution Data System. This latter data system will be accessible through Internet
Helping Teams Work: Lessons Learned from the University of Arizona Library Reorganization.
Diaz, Joseph R.; Pintozzi, Chestalene
1999-01-01
Describes library reorganization at the University of Arizona resulting from fiscal challenges and the need for current technology. Highlights include: the restructuring process and customer focus; team functioning and the learning organization, including training issues, communication, empowerment, and evaluation/assessment; current challenges,…
Organic Solvent Tropical Report
International Nuclear Information System (INIS)
COWLEY, W.L.
2000-01-01
This report provides the basis for closing the organic solvent safety issue. Sufficient information is presented to conclude that risk posed by an unmitigated organic solvent fire is within risk evaluation guidelines
Energy Technology Data Exchange (ETDEWEB)
Moyon, N. Shaemningwar; Gashnga, Pynsakhiat Miki; Phukan, Smritakshi; Mitra, Sivaprasad, E-mail: smitra@nehu.ac.in
2013-06-27
Highlights: • Correlation of lumazine photophysics with multiparametric Kamlet–Taft equation. • Solvent basicity (β) contributes maximum towards the hydrogen bonding (HB) effect. • HB interaction occurs at N1 and N3 proton in S{sub 0} and S{sub 1} state, respectively. • IRC calculation for different tautomerization processes both in S{sub 0} and S{sub 1} states. • Process related to riboflavin biosynthesis is thermodynamically feasible. - Abstract: The photophysical properties and tautomerization behavior of neutral lumazine were studied by fluorescence spectroscopy and density functional theory calculation. A quantitative estimation of the contributions from different solvatochromic parameters, like solvent polarizibility (π{sup ∗}), hydrogen bond donation (α) and hydrogen bond accepting (β) ability of the solvent, was made using linear free energy relationships based on the Kamlet–Taft equation. The analysis reveals that the hydrogen bond acceptance ability of the solvent is the most important parameter characterizing the excited state behavior of lumazine. Theoretical calculations result predict an extensive charge redistribution of lumazine upon excitation corresponding to the N3 and N1 proton dissociation sites by solvents in the ground and excited states, respectively. Comparison of S{sub 0} and S{sub 1} state potential energy curves constructed for several water mediated tautomerization processes by intrinsic reaction coordinate analysis of lumazine-H{sub 2}O cluster shows that (3,2) and (1,8) hydrogen migrations are the most favorable processes upon excitation.
Solid–liquid phase equilibrium and dissolution properties of ethyl vanillin in pure solvents
International Nuclear Information System (INIS)
Wu, Hao; Wang, Jingkang; Zhou, Yanan; Guo, Nannan; Liu, Qi; Zong, Shuyi; Bao, Ying; Hao, Hongxun
2017-01-01
Highlights: • Solubility of ethyl vanillin in eight pure solvents were determined by a static analytical method. • The experimental solubility data of ethyl vanillin were correlated and analyzed by four thermodynamic models. • Dissolution thermodynamic properties of ethyl vanillin were calculated and discussed. - Abstract: The solubility of ethyl vanillin (EVA) in eight pure solvents were determined in different temperature ranges from (273.15 to 318.15) K by a static analytical method. In the temperature ranges investigated, it was found that the solubility of EVA in all the selected solvents increased with the rising of temperature. Furthermore, four thermodynamic models were used to correlate the experimental solubility data and the calculation results showed that selected models can be used to correlate the solubility data with satisfactory accuracy. Finally, the dissolution thermodynamic properties, including dissolution Gibbs energy, dissolution enthalpy and dissolution entropy of EVA in the eight selected solvents were calculated.
Ren, Biye; Gao, Feng; Tong, Zhen; Yan, Yu
1999-06-01
A copolymerizable fluorescent monomer N-[2-[[[5-(N,N-dimethylamino)-1-naphthalenyl]sulfonyl]-amino]ethyl]-2-propenamide (DANSAEP) was synthesized, which exhibits dual fluorescence due to the twisted intramolecular charge transfer in the excited state. The emission maximum λem shifts from 463.3 nm in n-hexane to 530.0 nm in water, showing solvent polarity dependence. The relations between λem and the conventional solvent polarity parameters ET(30) or Z are linear, dividing solvents into protic and aprotic groups. Kamlet's linear solvation energy relationship gives a good description for λem as a solvent polarity scale. The increment of dipole moment Δ μ at the excited state was estimated as 5.09 D with the solvatochromic analysis.
Langhals, Heinz; Braun, Patricia; Dietl, Christian; Mayer, Peter
2013-09-27
The extension of the solvent influence of the shell into the volume of a polar medium was examined by means of anti-collinear dipoles on the basis of the E(T)(30) solvent polarity scale (i.e., the molar energy of excitation of a pyridinium-N-phenolatebetaine dye; generally: E(T) =28,591 nm kcal mol(-1)/λmax) where no compensation effects were found. As a consequence, solvent polarity effects are concentrated to a very thin layer of a few thousand picometres around the solute where extensions into the bulk solvent become unimportant. A parallelism to the thin surface layer of water to the gas phase is discussed. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
International Nuclear Information System (INIS)
Sakane, Shinichi; Yezdimer, Eric M.; Liu, Wenbin; Barriocanal, Jose A.; Doren, Douglas J.; Wood, Robert H.
2000-01-01
The ab initio/classical free energy perturbation (ABC-FEP) method proposed previously by Wood et al. [J. Chem. Phys. 110, 1329 (1999)] uses classical simulations to calculate solvation free energies within an empirical potential model, then applies free energy perturbation theory to determine the effect of changing the empirical solute-solvent interactions to corresponding interactions calculated from ab initio methods. This approach allows accurate calculation of solvation free energies using an atomistic description of the solvent and solute, with interactions calculated from first principles. Results can be obtained at a feasible computational cost without making use of approximations such as a continuum solvent or an empirical cavity formation energy. As such, the method can be used far from ambient conditions, where the empirical parameters needed for approximate theories of solvation may not be available. The sources of error in the ABC-FEP method are the approximations in the ab initio method, the finite sample of configurations, and the classical solvent model. This article explores the accuracy of various approximations used in the ABC-FEP method by comparing to the experimentally well-known free energy of hydration of water at two state points (ambient conditions, and 973.15 K and 600 kg/m3). The TIP4P-FQ model [J. Chem. Phys. 101, 6141 (1994)] is found to be a reliable solvent model for use with this method, even at supercritical conditions. Results depend strongly on the ab initio method used: a gradient-corrected density functional theory is not adequate, but a localized MP2 method yields excellent agreement with experiment. Computational costs are reduced by using a cluster approximation, in which ab initio pair interaction energies are calculated between the solute and up to 60 solvent molecules, while multi-body interactions are calculated with only a small cluster (5 to 12 solvent molecules). Sampling errors for the ab initio contribution to
Information report about the energy; Rapport d'information sur l'energie
Energy Technology Data Exchange (ETDEWEB)
NONE
2001-01-01
In the context of the the International Conference on the climatic changes at La Haye, the projects of the nuclear industry reorganizing and the network energies market deregulation, the french government organized some discussions on the energy. Four subjects have been chosen to answer to the following four questions: What about the energy supply and demand in the future? How take up the environmental challenges of the energy? What is the future of the electro- nuclear industry? Towards which new economic organization of network energies will emerge the deregulation of the electric power and gas market? This document presents the conclusions of these four thematic meetings. (A.L.B.)
Roumeliotis, Nadia; Parisien, Geneviève; Charette, Sylvie; Arpin, Elizabeth; Brunet, Fabrice; Jouvet, Philippe
2018-04-01
To assess caregivers' patient care time before and after the implementation of a reorganization of care plan with electronic medical records. A prospective, observational, time-motion study. A level 3 PICU. Nurses and orderlies caring for intubated patients during an 8-hour work shift before (2008-2009) and after (2016) implementation of reorganization of care in 2013. The reorganization plan included improved telecommunication for healthcare workers, increased tasks delegated to orderlies, and an ICU-specific electronic medical record (Intellispace Critical Care and Anesthesia information system, Philips Healthcare). Time spent completing various work tasks was recorded by direct observation, and proportion of time in tasks was compared for each study period. A total of 153.7 hours was observed from 22 nurses and 14 orderlies. There was no significant difference in the proportion of nursing patient care time before (68.8% [interquartile range, 48-72%]) and after (55% [interquartile range, 51-57%]) (p = 0.11) the reorganization with electronic medical record. Direct patient care task time for nurses was increased from 27.0% (interquartile range, 30-37%) before to 34.7% (interquartile range, 33-75%) (p = 0.336) after, and indirect patient care tasks decreased from 33.6% (interquartile range, 23-41%) to 18.6% (interquartile range, 16-22%) (p = 0.036). Documentation time significantly increased from 14.5% (interquartile range, 12-22%) to 26.2% (interquartile range, 23-28%) (p = 0.032). Nursing productivity ratio improved from 28.3 to 26.0. A survey revealed that nursing staff was satisfied with the electronic medical record, although there was a concern for the maintenance of oral communication in the unit. The reorganization of care with the implementation of an ICU-specific electronic medical record in the PICU did not change total patient care provided but improved nursing productivity, resulting in improved efficiency. Documentation time was significantly
Energy Technology Data Exchange (ETDEWEB)
Batigoec, Cigdem [Department of Chemistry, Faculty of Sciences, Trakya University, 22030 Edirne (Turkey); Akbas, Halide, E-mail: hakbas34@yahoo.com [Department of Chemistry, Faculty of Sciences, Trakya University, 22030 Edirne (Turkey); Boz, Mesut [Department of Chemistry, Faculty of Sciences, Trakya University, 22030 Edirne (Turkey)
2011-09-15
Highlights: > The cmc and {alpha} values of surfactant increased with increasing solvent content and temperature. > The values of ({Delta}G{sub m}{sup 0}) are negative in all cases for the micelle formation becomes less favourable. > The values of negative enthalpy indicate importance of the London dispersion forces for the micellization. > The positive entropy is due to a contribution supplied from the solvent. - Abstract: The effect of organic solvents on micellization behaviour and thermodynamic parameters of a cationic gemini (dimeric) surfactant, C{sub 12}H{sub 25}(CH{sub 3}){sub 2}N{sup +}-(CH{sub 2}){sub 2}-N{sup +}(CH{sub 3}){sub 2}C{sub 12}H{sub 25}.2Br{sup -}, (12-2-12) was studied in aqueous solutions over the range of T = (293.15 to 323.15) K using the conductometric technique. Ethylene glycol (EG), dimethylsulfoxide (DMSO) and 1,4-dioxan (DO) were used as organic solvents with three different contents. The critical micelle concentration (cmc) and the degree of counter ion dissociation ({alpha}) of micelles in the water and in the (water + organic solvent) mixtures including 10%, 20%, and 30% solvent contents were determined. The standard Gibbs free energy ({Delta}G{sub m}{sup 0}), enthalpy ({Delta}H{sub m}{sup 0}) and entropy ({Delta}S{sub m}{sup 0}) of micellization were estimated from the temperature dependence of the cmc values. It was observed that the critical micelle concentration of the gemini surfactant and the degree of counter ion dissociation of the micelle increased as the volume percentage of organic solvent, and temperature increased. The standard Gibbs free energy of micellization was found to be less negative with the increase in the organic solvent content and temperature.
Design and construction of an interceptor system for radioactively contaminated solvent
International Nuclear Information System (INIS)
Weiss, T.G. Jr.; Blickwedehl, R.R.
1991-01-01
During the conduct of fuel reprocessing operations at the Western New York Nuclear Service Center from 1966 to 1972, the site operator disposed of spent solvent by shallow land burial in the area used for disposal of solid radioactive waste. The spent solvent was placed in twenty-two 3785 liter (1000-gallon) steel tanks which were then placed in eight 6-meter-deep burial holes. With the passage of time groundwater entered the tanks displacing the solvent (a mixture of tributyl phosphate and n-dodecane) and allowing it to enter the surrounding groundwater system. The solvent, which is lighter than water, floated to the surface of the groundwater within the burial holes and began to migrate laterally through cracks caused by weathering. In 1983, after the US Department of Energy (DOE) initiated efforts for the West Valley Demonstration Project (WVDP), trace amounts of solvent were encountered in a monitoring well near the perimeter of the burial area. Since the initial discovery, extensive studies and continued monitoring have been conducted of the solvent migration. In the fall of 1989, this monitoring showed evidence of further on-site migration of the solvent within the disposal area. In response, the DOE authorized West Valley Nuclear Services Company, Inc. (WVNS) to proceed with the design and construction of a trench system to intercept the flow of solvent and prevent it from discharging to nearby streams. Since the solvent and the contaminated groundwater samples taken in the area exhibited high levels of Iodine-129 in an organic complex, it was necessary to construct a pretreatment facility. An important aspect of the trench construction was the management of contaminated soil and construction water. Contaminated soils were placed into storage containers and held for future treatment and disposal. All water pumped from the trench during construction was stored in large bladder tanks, analyzed for hazardous constituents, and upon finding none, was discharged
Conceptual study of hydrogen donor solvent in the NEDOL coal liquefaction process
Energy Technology Data Exchange (ETDEWEB)
Kouzu, M.; Onozaki, M.; Oi, S. [Mitsui SRC Co Ltd, Tokyo (Japan)
2002-03-01
A 150 ton/day coal liquefaction pilot plant (PP) of the NEDOL process, supported by New Energy and Industrial Technology Development Organization (NEDO), was operated successfully for a total of 269 days at Kashima, Japan. With a great number of data obtained through the operation, the design procedure for the NEDOL process was studied. Middle and heavy oils from the coal employed were recycled as a hydrogen-donor solvent after hydrotreatment over Ni Mo/gamma-Al2O{sub 3} in a trickle bed reactor. The hydrogen donating ability of the solvent was high enough to obtain higher oil yield (50-58 wt%) at the aromaticity of ca. 0.45. Life expectancy of solvent hydrotreatment catalyst, requisite to the hydrotreater design, was estimated under PP operating conditions. In addition, physical properties of the solvent required for process design were determined, and hydrodynamics in the liquefaction bubble column reactors were examined. Taking the obtained hydrodynamics and thermal behavior into consideration, a design procedure of the liquefaction bubble column reactors was establsihed using a process simulator (CARD) validated by the product yields of PP. The simulation including distillation and solvent hydrotreatment showed that the content of heavy oil fraction (b.p. 350 - 538{degree} C) in the solvent was a determinant factor in the design of a large scale plant based on the NEDOL process.
Directory of Open Access Journals (Sweden)
Sobol' Il'ya Stanislavovich
2012-10-01
Full Text Available Presently, effective regulations employed in the Russian Federation recommend the use of the methods developed by E.G. Kachuchin, G.S. Zolotarev, I.A. Pecherkin, etc. for the projection of patterns of reorganization of coastlines of water reservoirs. One of these methods, developed by E.G. Kachugin, belongs to the group of power methods based on the hypothesis that the amplitudes of destruction of the coast are proportionate to the total wave energy alongside the coastline. The Kachugin method was reworked into a computer-based two-dimensional engineering model of reorganization of the abrasion shore. The model generates alternative projections. It simulates the processes of washout and accumulation of soil in the coastal area and solves the problem of predicting the potential profile of the shore within a pre-set time period or until the abrasion is smoothed away in the course of formation of coastal shallows. The model testing has proven its efficiency in solving the engineering problems of projecting the line of reservoir abrasion shores with a high degree of reliability.
International Nuclear Information System (INIS)
Bahramzadeh, Saeid; Abdizadeh, Hossein; Golobostanfard, Mohammad Reza
2015-01-01
Highlights: • CZTS nanoparticles are fabricated by solvothermal method with different solvents. • Different morphologies are achieved by EDA, TETA, EG, and OA solvents. • Property and chelating ability of the solvents have a key role on nanoparticles formation. • TETA and OA are strongly recommended for solar cell applications. - Abstract: The copper–zinc–tin sulfide Cu 2 ZnSnS 4 (CZTS) semiconductors are recently considered as one of the favorable materials for application as absorber layers in solar cells due to their appropriate direct band gap energy and high optical absorption coefficient. In this study, the effect of solvent type on properties of solvothermal synthesized CZTS nanoparticles has been investigated. Ethylenediamine (EDA), triethylenetetramine (TETA), ethylene glycol (EG), and oleic acid (OA) have been used as the solvent. X-ray diffraction technique and Raman spectroscopy confirmed the formation of crystalline CZTS nanoparticles with kesterite crystal structure in these solvents with the exception of EDA, which forms wurtzite crystal structure. Morphological characterizations show that several distinct morphologies including spherical (70–160 nm), nanoplates (∼45 nm thickness and more than 1 μm length), peculiar flower-like particles (with diameter of ∼0.4–1.5 μm), truncated hexagonal disks, irregular particles, and hexagonal microdisks are obtained by varying the solvent type. Optical studies revealed broad absorption of the CZTS particles in the visible region. Compared with other solvents, OA synthesized CZTS particles show higher absorption in the visible region. However, CZTS nanoparticles synthesized by TETA solvent show the most appropriate properties for application as an absorber materials in solar cells due to high crystallinity, low impurity phases, suitable size, and proper band gap energy
Ganzer, Patrick D; Manohar, Anitha; Shumsky, Jed S; Moxon, Karen A
2016-05-01
Reorganization of the somatosensory system and its relationship to functional recovery after spinal cord injury (SCI) has been well studied. However, little is known about the impact of SCI on organization of the motor system. Recent studies suggest that step-training paradigms in combination with spinal stimulation, either electrically or through pharmacology, are more effective than step training alone at inducing recovery and that reorganization of descending corticospinal circuits is necessary. However, simpler, passive exercise combined with pharmacotherapy has also shown functional improvement after SCI and reorganization of, at least, the sensory cortex. In this study we assessed the effect of passive exercise and serotonergic (5-HT) pharmacological therapies on behavioral recovery and organization of the motor cortex. We compared the effects of passive hindlimb bike exercise to bike exercise combined with daily injections of 5-HT agonists in a rat model of complete mid-thoracic transection. 5-HT pharmacotherapy combined with bike exercise allowed the animals to achieve unassisted weight support in the open field. This combination of therapies also produced extensive expansion of the axial trunk motor cortex into the deafferented hindlimb motor cortex and, surprisingly, reorganization within the caudal and even the rostral forelimb motor cortex areas. The extent of the axial trunk expansion was correlated to improvement in behavioral recovery of hindlimbs during open field locomotion, including weight support. From a translational perspective, these data suggest a rationale for developing and optimizing cost-effective, non-invasive, pharmacological and passive exercise regimes to promote plasticity that supports restoration of movement after spinal cord injury. Copyright © 2016. Published by Elsevier Inc.
78 FR 73438 - Reorganization of Sector Baltimore and Hampton Roads; Conforming Amendments
2013-12-06
...-0251] RIN 1625-ZA32 Reorganization of Sector Baltimore and Hampton Roads; Conforming Amendments AGENCY... Roads' Marine Inspection Zone and Captain of the Port Zones. These conforming amendments are necessary... lines separating Sector Baltimore and Sector Hampton Roads. See Operating Facility Change Order (OFCO...
Reorganization in Secondary Somatosensory Cortex in Chronic Low Back Pain Patients.
Hotz-Boendermaker, Sabina; Marcar, Valentine L; Meier, Michael L; Boendermaker, Bart; Humphreys, Barry K
2016-06-01
A cross-sectional comparative study between chronic low back pain (CLBP) patients and healthy control subjects. The aim of this study was to investigate reorganization in the sensory cortex by comparing cortical activity due to mechanosensory stimulation of the lumbar spine in CLBP patients versus a control group by using functional magnetic resonance imaging (fMRI). LBP is now the number 1 condition across the world in terms of years living with a disability. There is growing evidence that maladaptive changes in the processing of sensory input by the central nervous system are central to understanding chronic (back) pain. Nonpainful, posterior-anterior (PA) movement pressure was applied manually to lumbar vertebrae at L1, L3, and L5 in 13 healthy subjects and 13 CLBP patients. The manual pressure (30 N) was monitored and controlled using sensors. A randomized stimulation protocol was used consisting of 51 pressure stimuli of 5 seconds duration. fMRI data analysis was performed for the group activation within the primary and secondary sensory cortices (S1 and S2, respectively) and the representation of the individual vertebrae was extracted and statistically analyzed. Nonpainful PA pressure revealed no cortical reorganization in S1. In contrast, the extent of S2 activation in the CLBP group was significantly reduced in both hemispheres. In the control group, a somatotopy was identified for the lumbar vertebrae between L1 and L3, respectively, and L5 in S2 of the right hemisphere. Most importantly, a blurring of the somatotopic representation of the lumbar spine in S2 was observed in the patient group. Together, these maladaptive changes suggest a reorganization of higher-order processing for sensory information in CLBP patients that might have implications for a decreased sensory acuity, also related to body perception and subsequent altered functioning of the lumbar spine. 2.
Chen, Ling-Chia; Sandmann, Pascale; Thorne, Jeremy D; Bleichner, Martin G; Debener, Stefan
2016-01-01
Cochlear implant (CI) users show higher auditory-evoked activations in visual cortex and higher visual-evoked activation in auditory cortex compared to normal hearing (NH) controls, reflecting functional reorganization of both visual and auditory modalities. Visual-evoked activation in auditory cortex is a maladaptive functional reorganization whereas auditory-evoked activation in visual cortex is beneficial for speech recognition in CI users. We investigated their joint influence on CI users' speech recognition, by testing 20 postlingually deafened CI users and 20 NH controls with functional near-infrared spectroscopy (fNIRS). Optodes were placed over occipital and temporal areas to measure visual and auditory responses when presenting visual checkerboard and auditory word stimuli. Higher cross-modal activations were confirmed in both auditory and visual cortex for CI users compared to NH controls, demonstrating that functional reorganization of both auditory and visual cortex can be identified with fNIRS. Additionally, the combined reorganization of auditory and visual cortex was found to be associated with speech recognition performance. Speech performance was good as long as the beneficial auditory-evoked activation in visual cortex was higher than the visual-evoked activation in the auditory cortex. These results indicate the importance of considering cross-modal activations in both visual and auditory cortex for potential clinical outcome estimation.
Directory of Open Access Journals (Sweden)
Ling-Chia Chen
2016-01-01
Full Text Available Cochlear implant (CI users show higher auditory-evoked activations in visual cortex and higher visual-evoked activation in auditory cortex compared to normal hearing (NH controls, reflecting functional reorganization of both visual and auditory modalities. Visual-evoked activation in auditory cortex is a maladaptive functional reorganization whereas auditory-evoked activation in visual cortex is beneficial for speech recognition in CI users. We investigated their joint influence on CI users’ speech recognition, by testing 20 postlingually deafened CI users and 20 NH controls with functional near-infrared spectroscopy (fNIRS. Optodes were placed over occipital and temporal areas to measure visual and auditory responses when presenting visual checkerboard and auditory word stimuli. Higher cross-modal activations were confirmed in both auditory and visual cortex for CI users compared to NH controls, demonstrating that functional reorganization of both auditory and visual cortex can be identified with fNIRS. Additionally, the combined reorganization of auditory and visual cortex was found to be associated with speech recognition performance. Speech performance was good as long as the beneficial auditory-evoked activation in visual cortex was higher than the visual-evoked activation in the auditory cortex. These results indicate the importance of considering cross-modal activations in both visual and auditory cortex for potential clinical outcome estimation.
Directory of Open Access Journals (Sweden)
M. Naziruddin Khan
2014-01-01
Full Text Available Luminescent porous silicon (Psi fabricated by simple chemical etching technique in different organic solvents was studied. By quantifying the silicon wafer piece, optical properties of the Psi in solutions were investigated. Observation shows that no photoluminescence light of Psi in all solvents is emitted. Morphology of Psi in different solvents indicates that the structure and distribution of Psi are differently observed. Particles are uniformly dispersive with the sizes around more or less 5–8 nm. The crystallographic plane and high crystalline nature of Psi is observed by selected area diffraction (SED and XRD. Electronic properties of Psi in solutions are influenced due to the variation of quantity of wafer and nature of solvent. Influence in band gaps of Psi calculated by Tauc’s method is obtained due to change of absorption edge of Psi in solvents. PL intensities are observed to be depending on quantity of silicon wafer, etched cross-section area on wafer surface. Effects on emission peaks and bands of Psi under temperature annealing are observed. The spontaneous signals of Psi measured under high power Pico second laser 355 nm source are significant, influenced by the nature of solvent, pumped energy, and quantity of Si wafer piece used in etching process.
Photovoltaic industry, towards a reorganization
International Nuclear Information System (INIS)
Houot, G.
2011-01-01
During the first semester 2011 the sales of photovoltaic equipment have dropped unexpectedly, certainly due to the harsh winter in Europe and the reduction of the policy of financial incentives in some countries. This drop in demand has triggered such a drop in prices that some manufacturers face financial difficulties, for instance the American Evergreen Solar was declared bankrupt in mid august 2011. Today the production of solar panels exceeds the demand. The third term of 2011 shows an improvement but the sector will not escape a reorganization: there are too many manufacturers, some will disappear, other will merge, the biggest will stay. Some economists see the future market divided into 2 sectors: one sector dedicated to the mass production of classical solar panels at very low cost, this sector will be occupied mainly by Chinese companies and another sector demanding a more specialized know-how will be driven by American, Japanese and European companies. (A.C.)
Energy Technology Data Exchange (ETDEWEB)
Lee, Anita S; Eslick, John C; Miller, David C; Kitchin, John R
2013-10-01
Amine solvents are of great interest for post-combustion CO{sub 2} capture applications. Although the development of new solvents is predominantly conducted at the laboratory scale, the ability to assess the performance of newly developed solvents at the process scale is crucial to identifying the best solvents for CO{sub 2} capture. In this work we present a methodology to evaluate and objectively compare the process performance of different solvents. We use Aspen Plus, with the electrolyte-NRTL thermodynamic model for the solvent CO{sub 2} interactions, coupled with a multi-objective genetic algorithm optimization to determine the best process design and operating conditions for each solvent. This ensures that the processes utilized for the comparison are those which are best suited for the specific solvent. We evaluate and compare the process performance of monoethanolamine (MEA), diethanolamine (DEA), and 2-amino-2-methyl-1-propanol (AMP) in a 90% CO{sub 2} capture process from a 550 MW coal fired power plant. From our analysis the best process specifications are amine specific and with those specific, optimized specifications DEA has the potential to be a better performing solvent than MEA, with a lower energy penalty and lower capital cost investment.
Aging causes a reorganization of cortical and spinal control of posture
Directory of Open Access Journals (Sweden)
Selma ePapegaaij
2014-03-01
Full Text Available Classical studies in animal preparations suggest a strong role for spinal control of posture. In young adults it is now established that the cerebral cortex contributes to postural control of unperturbed and perturbed standing. The age-related degeneration and accompanying functional changes in the brain, reported so far mainly in conjunction with simple manual motor tasks, may also affect the mechanisms that control complex motor tasks involving posture. This review outlines the age-related structural and functional changes at spinal and cortical levels and provides a mechanistic analysis of how such changes may be linked to the behaviorally manifest postural deficits in old adults. The emerging picture is that the age-related reorganization in motor control during voluntary tasks, characterized by differential modulation of spinal reflexes, greater cortical activation and cortical disinhibition, is also present during postural tasks. We discuss the possibility that this reorganization underlies the increased coactivation and dual task interference reported in elderly. Finally, we propose a model for future studies to unravel the structure-function-behavior relations in postural control and aging.
International Nuclear Information System (INIS)
Markovic, Nov; Dutta, Naba K.
2005-01-01
A series of hydrocarbon gels (based on leaded petrol and decalin) using physically crosslinked networks have been prepared using Al-salt of fatty acid as the physical gelling agent. The effects of gel network scaffolding on the mechanism and kinetics of evaporation of the solvents from the gels were investigated using conventional, isothermal and modulated thermogravimetric analysis. It has been clearly observed that the evaporation of solvent from gels followed a complex evaporation pattern compared to the pure solvent. It appears that with increase in network scaffolding the maximum rate of evaporation of the solvent decreases and its distribution become broader. The activation energy of evaporation for these solvents was found not to be dramatically dependent on the concentration of the gelator and tightness of the network scaffolding. Amongst different methods employed, isothermal measurements provided reliable information about the mechanism of evaporation. Modulated thermogravimetric analysis proved to be an efficient method to achieve kinetic parameters of evaporation from a single dynamic experiment. Scanning electron microscopy was used to probe for both dry gelator and gel network after evaporation of the solvents for evaluation of their surface morphology
Insecticide solvents: interference with insecticidal action.
Brattsten, L B; Wilkinson, C F
1977-06-10
Several commercial solvent mixtures commonly used as insecticide carriers in spray formulations increase by more than threefold the microsomal N-demethylation of p-chloro N-methylaniline in midgut preparations of southern army-worm (Spodoptera eridania) larvae exposed orally to the test solvents. Under laboratory conditions, the same solvent mixtures exhibit a protective action against the in vivo toxicity of the insecticide carbaryl to the larvae. The data are discussed with respect to possible solvent-insecticide interactions occurring under field conditions and, more broadly, to potential toxicological hazards of these solvents to humans.
International Nuclear Information System (INIS)
Afanassiev, A.M.; Okazaki, K.; Freeman, G.R.
1979-01-01
The rate constants K 1 for the reaction of solvated electrons with allyl alcohol in a number of hydroxylic solvents differ by up to two orders of magnitude and decrease in the order tert-butyl alcohol > 2-propanol > l-propanol approximately ethanol > methanol approximately ethylene glycol > water. In methanol and ethylene glycol the rate constants (7 x 10 7 M -1 s -1 at 298 K) and activation energies (16 kJ/mol) are equal, in spite of a 32-fold difference in solvent viscosity (0.54 and 17.3 cP, respectively) and 3-fold difference in its activation energy (11 and 32 kJ/mol, respectively). The reaction in tert-butyl alcohol is nearly diffusion controlled and has a high activation energy that is characteristic of transport in that liquid (E 1 = 31 kJ/mol, E sub(eta) = 39 kJ/mol). The activation energies in the other alcohols are all 16 kJ/mol, and it is 14 kJ/mol in water. They do not correlate with transport properties. The solvent effect is connected primarily with the entropy of activation. The rate constants correlate with the solvated electron trap depth. When the electron affinity of the scavenger is small, a favorable configuration of solvent molecules about the electron/scavenger encounter pair is required for the electron jump to take place. The behavior of the rate parameters for propargyl alcohol is similar to that for allyl alcohol, but k 1 , A 1 , and E 1 are larger for the former. The ratio k(propargyl)/k(allyl) at 298 K equals 10.5 in water and decreases through the series, reaching 1.3 in tert-butyl alcohol. Rate parameters for several other scavengers are also reported. (author)
Mirror therapy in lower limb amputees. A look beyond primary motor cortex reorganization
International Nuclear Information System (INIS)
Seidel, S.; Essmeister, M.; Sycha, T.; Auff, E.; Kasprian, G.; Furtner, J.; Schoepf, V.; Prayer, D.
2011-01-01
Phantom pain in upper limb amputees is associated with the extent of reorganization in the primary sensorimotor cortex. Mirror visual feedback therapy has been shown to improve phantom pain. We investigated the extent of cortical reorganization in lower limb amputees and changes in neural activity induced by mirror therapy. Eight lower limb amputees underwent 12 sessions of MVFT and functional magnetic resonance imaging (fMRI) of the brain before the first and after the last MVFT session. FMRI sessions consisted of two runs in which subjects were instructed to perform repetitive movement of the healthy and phantom ankle. Before MVFT, the mean phantom pain intensity was 4.6 ± 3.1 on a visual analog scale and decreased to 1.8 ± 1.7 (p = 0.04). We did not observe a consistent pattern of cortical activation in primary sensorimotor areas during phantom limb movements. Following MVFT, increased activity was obtained in the right orbitofrontal cortex during phantom ankle movements. Comparison of cortical activity during movements of the phantom ankle and the intact ankle showed significantly higher activity in the left inferior frontal cortex (pars triangularis). These results question the known association between phantom pain and primary sensorimotor reorganization and propose reorganizational changes involving multiple cortical areas in lower limb amputees. Finally, reduction of phantom pain after mirror visual feedback therapy was associated with increased prefrontal cortical activity during phantom ankle movements. (orig.)
Singh, Arvind; Tejedor, Alejandro; Zaliapin, Ilya; Reinhardt, Liam; Foufoula-Georgiou, Efi
2015-04-01
The aim of this study is to better understand the dynamic re-organization of an evolving landscape under a scenario of changing climatic forcing for improving our knowledge of geomorphic transport laws under transient conditions and developing predictive models of landscape response to external perturbations. Real landscape observations for long-term analysis are limited and to this end a high resolution controlled laboratory experiment was conducted at the St. Anthony Falls laboratory at the University of Minnesota. Elevation data were collected at temporal resolution of 5 mins and spatial resolution of 0.5 mm as the landscape approached steady state (constant uplift and precipitation rate) and in the transient state (under the same uplift and 5x precipitation). The results reveal rapid topographic re-organization under a five-fold precipitation increase with the fluvial regime expanding into the previously debris dominated regime, accelerated erosion happening at hillslope scales, and rivers shifting from an erosion-limited to a transport-limited regime. From a connectivity and clustering analysis of the erosional and depositional events, we demonstrate the strikingly different spatial patterns of landscape evolution under steady-state (SS) and transient-state (TS), even when the time under SS is "stretched" compared to that under TS such as to match the total volume and PDF of erosional and depositional amounts. We quantify the spatial coupling of hillslopes and channels and demonstrate that hillslopes lead and channels follow in re-organizing the whole landscape under such an amplified precipitation regime.
CD82 endocytosis and cholesterol-dependent reorganization of tetraspanin webs and lipid rafts
Xu, Congfeng; Zhang, Yanhui H.; Thangavel, Muthusamy; Richardson, Mekel M.; Liu, Li; Zhou, Bin; Zheng, Yi; Ostrom, Rennolds S.; Zhang, Xin A.
2009-01-01
Tetraspanin CD82 suppresses cell migration, tumor invasion, and tumor metastasis. To determine the mechanism by which CD82 inhibits motility, most studies have focused on the cell surface CD82, which forms tetraspanin-enriched microdomains (TEMs) with other transmembrane proteins, such as integrins. In this study, we found that CD82 undergoes endocytosis and traffics to endosomes and lysosomes. To determine the endocytic mechanism of CD82, we demonstrated that dynamin and clathrin are not essential for CD82 internalization. Depletion or sequestration of sterol in the plasma membrane markedly inhibited the endocytosis of CD82. Despite the demand on Cdc42 activity, CD82 endocytosis is distinct from macropinocytosis and the documented dynamin-independent pinocytosis. As a TEM component, CD82 reorganizes TEMs and lipid rafts by redistributing cholesterol into these membrane microdomains. CD82-containing TEMs are characterized by the cholesterol-containing microdomains in the extreme light- and intermediate-density fractions. Moreover, the endocytosis of CD82 appears to alleviate CD82-mediated inhibition of cell migration. Taken together, our studies demonstrate that lipid-dependent endocytosis drives CD82 trafficking to late endosomes and lysosomes, and CD82 reorganizes TEMs and lipid rafts through redistribution of cholesterol.—Xu, C., Zhang, Y. H., Thangavel, M., Richardson, M. M., Liu, L., Zhou, B., Zheng, Y., Ostrom, R. S., Zhang, X. A. CD82 endocytosis and cholesterol-dependent reorganization of tetraspanin webs and lipid rafts. PMID:19497983
26 CFR 1.358-6 - Stock basis in certain triangular reorganizations.
2010-04-01
... corporation on the exchange of property for the assets or stock of a target corporation in a reorganization... percentage of T stock not acquired in the transaction is determined by taking into account the fair market... aggregate basis of $60 and fair market value of $100 and no liabilities. Pursuant to a plan, P forms S with...
Sio, Antonietta De; Madena, Thomas; Huber, Ralph; Deschler, Felix; Como, Enrico Da; Esposito, Salvatore; Hauff, Elizabeth Von
2011-01-01
We use solvent additives as a simple method to tune the photovoltaic performance of poly-3-hexylthiophene (P3HT) and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) bulk heterojuncton solar cells. 1,2-dichlorobenzene (oDCB) was used as the reference solvent; chlorobenzene (CB) and 1,2,3,4-
Influence of polar solvents on photovoltaic performance of Monascusred dye-sensitized solar cell
Lee, Jae Wook; Kim, Tae Young; Ko, Hyun Seok; Han, Shin; Lee, Suk-Ho; Park, Kyung Hee
Dye-sensitized solar cells (DSSCs) were assembled using natural dyes extracted from Monascus red pigment as a sensitizer. In this work, we studied the adsorption characteristics for harvesting sunlight and the electrochemical behavior for electron transfer in Monascus red DSSC using different solvents. The effect of polar aprotic and protic solvents including water, ethanol, and dimethylsulfoxide (DMSO) used in the sensitization process was investigated for the improvement in conversion efficiency of a cell. As for the Monascus red dye-sensitized electrode in DMSO solvent, the solar cell yields a short-circuit current density (Jsc) of 1.23 mA/cm2, a photovoltage (Voc) of 0.75 V, and a fill factor of 0.72, corresponding to an energy conversion efficiency (η) of 0.66%.
Yu, Xue-Fang; Yamazaki, Shohei; Taketsugu, Tetsuya
2017-08-30
Solvent effects on the excited-state double proton transfer (ESDPT) mechanism in the 7-azaindole (7AI) dimer were investigated using the time-dependent density functional theory (TDDFT) method. Excited-state potential energy profiles along the reaction paths in a locally excited (LE) state and a charge transfer (CT) state were calculated using the polarizable continuum model (PCM) to include the solvent effect. A series of non-polar and polar solvents with different dielectric constants were used to examine the polarity effect on the ESDPT mechanism. The present results suggest that in a non-polar solvent and a polar solvent with a small dielectric constant, ESDPT follows a concerted mechanism, similar to the case in the gas phase. In a polar solvent with a relatively large dielectric constant, however, ESDPT is likely to follow a stepwise mechanism via a stable zwitterionic intermediate in the LE state on the adiabatic potential energy surface, although inclusion of zero-point vibrational energy (ZPE) corrections again suggests the concerted mechanism. In the meantime, the stepwise reaction path involving the CT state with neutral intermediates is also examined, and is found to be less competitive than the concerted or stepwise path in the LE state in both non-polar and polar solvents. The present study provides a new insight into the experimental controversy of the ESDPT mechanism of the 7AI dimer in a solution.
Computer Aided Solvent Selection and Design Framework
DEFF Research Database (Denmark)
Mitrofanov, Igor; Conte, Elisa; Abildskov, Jens
and computer-aided tools and methods for property prediction and computer-aided molecular design (CAMD) principles. This framework is applicable for solvent selection and design in product design as well as process design. The first module of the framework is dedicated to the solvent selection and design...... in terms of: physical and chemical properties (solvent-pure properties); Environment, Health and Safety (EHS) characteristic (solvent-EHS properties); operational properties (solvent–solute properties). 3. Performing the search. The search step consists of two stages. The first is a generation and property...... identification of solvent candidates using special software ProCAMD and ProPred, which are the implementations of computer-aided molecular techniques. The second consists of assigning the RS-indices following the reaction–solvent and then consulting the known solvent database and identifying the set of solvents...
Directory of Open Access Journals (Sweden)
Sorinel Capusneanu
2007-04-01
Full Text Available This article describes the factors and the principles of transversal reorganization of the enterprises from the Romanian textile industry by adapting the Activity-Based Costing method (ABC to its specific. There are presented and analyzed the real possibilities of reorganization of the enterprises in Romania by elaboration of methodological phases that will be covered until the implementation of their transversal organization. Are we ready to adapt the Activity-Based Costing method to the specific of the Romanian textile industry and not only? Here is the question whose response we will find in this article.
Kristo, Gert; Raemaekers, Mathijs; Rutten, Geert-Jan; de Gelder, Beatrice; Ramsey, Nick F.
Despite many claims of functional reorganization following tumour surgery, empirical studies that investigate changes in functional activation patterns are rare. This study investigates whether functional recovery following surgical treatment in patients with a low-grade glioma in the left
Kristo, Gert; Raemaekers, Mathijs; Rutten, Geert Jan; de Gelder, Beatrice; Ramsey, Nick F.
2015-01-01
Despite many claims of functional reorganization following tumour surgery, empirical studies that investigate changes in functional activation patterns are rare. This study investigates whether functional recovery following surgical treatment in patients with a low-grade glioma in the left
Improvements in solvent extraction columns
International Nuclear Information System (INIS)
Aughwane, K.R.
1987-01-01
Solvent extraction columns are used in the reprocessing of irradiated nuclear fuel. For an effective reprocessing operation a solvent extraction column is required which is capable of distributing the feed over most of the column. The patent describes improvements in solvent extractions columns which allows the feed to be distributed over an increased length of column than was previously possible. (U.K.)
Sleep EEG Changes during Adolescence: An Index of a Fundamental Brain Reorganization
Feinberg, Irwin; Campbell, Ian G.
2010-01-01
Delta (1-4 Hz) EEG power in non-rapid eye movement (NREM) sleep declines massively during adolescence. This observation stimulated the hypothesis that during adolescence the human brain undergoes an extensive reorganization driven by synaptic elimination. The parallel declines in synaptic density, delta wave amplitude and cortical metabolic rate…
Gas separation by composite solvent-swollen membranes
Matson, Stephen L.; Lee, Eric K. L.; Friesen, Dwayne T.; Kelly, Donald J.
1989-01-01
There is disclosed a composite immobulized liquid membrane of a solvent-swollen polymer and a microporous organic or inorganic support, the solvent being at least one highly polar solvent containing at least one nitrogen, oxygen, phosphorous or sulfur atom, and having a boiling point of at least 100.degree. C. and a specified solubility parameter. The solvent or solvent mixture is homogeneously distributed through the solvent-swollen polymer from 20% to 95% by weight. The membrane is suitable for acid gas scrubbing and oxygen/nitrogen separation.
Gas separation by composite solvent-swollen membranes
Matson, S.L.; Lee, E.K.L.; Friesen, D.T.; Kelly, D.J.
1989-04-25
There is disclosed a composite immobilized liquid membrane of a solvent-swollen polymer and a microporous organic or inorganic support, the solvent being at least one highly polar solvent containing at least one nitrogen, oxygen, phosphorus or sulfur atom, and having a boiling point of at least 100 C and a specified solubility parameter. The solvent or solvent mixture is homogeneously distributed through the solvent-swollen polymer from 20% to 95% by weight. The membrane is suitable for acid gas scrubbing and oxygen/nitrogen separation. 3 figs.
Decontamination of process equipment using recyclable chelating solvent
Energy Technology Data Exchange (ETDEWEB)
Jevec, J.; Lenore, C.; Ulbricht, S. [Babcock & Wilcox, Co., R& DD, Alliance, OH (United States)
1995-10-01
The Department of Energy (DOE) is now faced with the task of meeting decontamination and decommissioning obligations at numerous facilities by the year 2019. Due to the tremendous volume of material involved, innovative decontamination technologies are being sought that can reduce the volumes of contaminated waste materials and secondary wastes requiring disposal. This report describes the results of the performance testing of chelates and solvents for the dissolution of uranium.
Hosoda, Chihiro; Tanaka, Kanji; Nariai, Tadashi; Honda, Manabu; Hanakawa, Takashi
2013-08-21
It remains unsettled whether human language relies exclusively on innately privileged brain structure in the left hemisphere or is more flexibly shaped through experiences, which induce neuroplastic changes in potentially relevant neural circuits. Here we show that learning of second language (L2) vocabulary and its cessation can induce bidirectional changes in the mirror-reverse of the traditional language areas. A cross-sectional study identified that gray matter volume in the inferior frontal gyrus pars opercularis (IFGop) and connectivity of the IFGop with the caudate nucleus and the superior temporal gyrus/supramarginal (STG/SMG), predominantly in the right hemisphere, were positively correlated with L2 vocabulary competence. We then implemented a cohort study involving 16 weeks of L2 training in university students. Brain structure before training did not predict the later gain in L2 ability. However, training intervention did increase IFGop volume and reorganization of white matter including the IFGop-caudate and IFGop-STG/SMG pathways in the right hemisphere. These "positive" plastic changes were correlated with the gain in L2 ability in the trained group but were not observed in the control group. We propose that the right hemispheric network can be reorganized into language-related areas through use-dependent plasticity in young adults, reflecting a repertoire of flexible reorganization of the neural substrates responding to linguistic experiences.
Processing of polymers using reactive solvents
Lemstra, P.J.; Kurja, J.; Meijer, H.E.H.; Meijer, H.E.H.
1997-01-01
A review with many refs. on processing of polymers using reactive solvents including classification of synthetic polymers, guidelines for the selection of reactive solvents, basic aspects of processing, examples of intractable and tractable polymer/reactive solvent system
2010-07-01
... 40 Protection of Environment 12 2010-07-01 2010-07-01 true Default Organic HAP Mass Fraction for... 63—Default Organic HAP Mass Fraction for Solvents and Solvent Blends You may use the mass fraction... formulation data. Solvent/solvent blend CAS. No. Averageorganic HAP mass fraction Typical organic HAP, percent...
Experiment on the treatment of waste extraction solvent from the molybdenum-99 process
Energy Technology Data Exchange (ETDEWEB)
Hsien-Ming Hsiao; Chang-Liang Hu; Kuang-Li Chien; Wen-Cheng Lee; Tsong-Yang Wei [Division of Chemical Engineering, Institute of Nuclear Energy Research, P.O. Box 3-7, Longtan 32546 Taiwan (China)
2013-07-01
In the Mo-99 (Molybdenum-99) isotope extraction test process for radiopharmaceutical applications, organic solvent is used to extract Mo-99 from an irradiated UO{sub 2} dissolution. The extraction solvent was stored when the test work was stopped. A total of about 120 liters of waste solvent was stored at INER (Institute of Nuclear Energy Research, Taiwan). The extraction solvent consisted of 5% di-(2-ethylhexyl)-phosphoric acid (D2EHPA) and kerosene. The radionuclides found in the waste solvent include Cs-137, Am-241, Tc-99, and Sr-90, which give off gross alpha and beta radioactivity of 1898 and 471 Bq/ml, respectively. This study aims to remove radionuclides from the waste solvent using sodium carbonate and sodium hydroxide solutions in different concentrations. After mixing the waste solvent with the alkaline solution followed by settling, a third phase other than organic and aqueous phase appeared which is expected due to the saponification reaction. The experimental results showed that increasing the number of washing and the alkaline solution concentration could enhance the radionuclides removal rate. An optimal removal method was proposed using 2 M Na{sub 2}CO{sub 3} solution twice followed by 1 M NaOH solution one time for the third phase generated early in the mixing stages. The remaining gross alpha and beta radioactivity of the treated organic solvent was 2 and 3 Bq/ml, respectively. The treated solvent could be stabilized by ashing at 500 deg. C and then immobilized. The alkaline solution would be neutralized by hydrochloric or nitric acid and then treated using a variety of adsorbents or bone char via adsorption to remove nuclides to meet the wastewater discharge limitation. (authors)
Information report about the energy
International Nuclear Information System (INIS)
2001-01-01
In the context of the the International Conference on the climatic changes at La Haye, the projects of the nuclear industry reorganizing and the network energies market deregulation, the french government organized some discussions on the energy. Four subjects have been chosen to answer to the following four questions: What about the energy supply and demand in the future? How take up the environmental challenges of the energy? What is the future of the electro- nuclear industry? Towards which new economic organization of network energies will emerge the deregulation of the electric power and gas market? This document presents the conclusions of these four thematic meetings. (A.L.B.)
2010-07-01
... 40 Protection of Environment 12 2010-07-01 2010-07-01 true Default Organic HAP Mass Fraction for... Organic HAP Mass Fraction for Solvents and Solvent Blends You may use the mass fraction values in the... Solvent/solvent blend CAS. No. Averageorganic HAP mass fraction Typical organic HAP, percent by mass 1...
2010-07-01
... 40 Protection of Environment 12 2010-07-01 2010-07-01 true Default Organic HAP Mass Fraction for... HAP Mass Fraction for Solvents and Solvent Blends You may use the mass fraction values in the.... Solvent/solvent blend CAS. No. Average organic HAP mass fraction Typical organic HAP, percent by mass 1...
Meier, Timothy B; Desphande, Alok S; Vergun, Svyatoslav; Nair, Veena A; Song, Jie; Biswal, Bharat B; Meyerand, Mary E; Birn, Rasmus M; Prabhakaran, Vivek
2012-03-01
Most of what is known about the reorganization of functional brain networks that accompanies normal aging is based on neuroimaging studies in which participants perform specific tasks. In these studies, reorganization is defined by the differences in task activation between young and old adults. However, task activation differences could be the result of differences in task performance, strategy, or motivation, and not necessarily reflect reorganization. Resting-state fMRI provides a method of investigating functional brain networks without such confounds. Here, a support vector machine (SVM) classifier was used in an attempt to differentiate older adults from younger adults based on their resting-state functional connectivity. In addition, the information used by the SVM was investigated to see what functional connections best differentiated younger adult brains from older adult brains. Three separate resting-state scans from 26 younger adults (18-35 yrs) and 26 older adults (55-85) were obtained from the International Consortium for Brain Mapping (ICBM) dataset made publically available in the 1000 Functional Connectomes project www.nitrc.org/projects/fcon_1000. 100 seed-regions from four functional networks with 5mm(3) radius were defined based on a recent study using machine learning classifiers on adolescent brains. Time-series for every seed-region were averaged and three matrices of z-transformed correlation coefficients were created for each subject corresponding to each individual's three resting-state scans. SVM was then applied using leave-one-out cross-validation. The SVM classifier was 84% accurate in classifying older and younger adult brains. The majority of the connections used by the classifier to distinguish subjects by age came from seed-regions belonging to the sensorimotor and cingulo-opercular networks. These results suggest that age-related decreases in positive correlations within the cingulo-opercular and default networks, and decreases in
Homotopic Language Reorganization in the Right Hemisphere after Early Left Hemisphere Injury
Tivarus, Madalina E.; Starling, Sarah J.; Newport, Elissa L.; Langfitt, John T.
2012-01-01
To determine the areas involved in reorganization of language to the right hemisphere after early left hemisphere injury, we compared fMRI activation patterns during four production and comprehension tasks in post-surgical epilepsy patients with either left (LH) or right hemisphere (RH) speech dominance (determined by Wada testing) and healthy…
76 FR 16525 - Reorganization of Regulations on Control of Employment of Aliens
2011-03-24
.... 3260-2011] RIN 1125-AA64 Reorganization of Regulations on Control of Employment of Aliens AGENCY... Aliens, 74 FR 2337 (Jan. 15, 2009). The Homeland Security Act of 2002, as amended, transferred the... about employment of aliens in the United States and did not discuss EOIR's interim rule. As neither...
solvent effect on 14n nmr shielding of glycine, serine, leucine
African Journals Online (AJOL)
a
... provide detailed salvation structure enabling one to elucidate specific roles ... from measurements in the liquid phase differ as molecular interactions ... with molecular dynamics or Monte Carlo free-energy simulations would be .... reaction of proteins with other molecules in certain type of solvent, hydrolysis of protein, etc.
Solubility of daidzin in different organic solvents and (ethyl alcohol + water) mixed solvents
International Nuclear Information System (INIS)
Fan, Jie-Ping; Yang, Dan; Xu, Xiao-Kang; Guo, Xiao-Jie; Zhang, Xue-Hong
2015-01-01
Highlights: • The solubilities of daidzin were measured in various solvents. • The solubility data were correlated by three models. • The thermodynamic properties of the dissolution process were also determined. - Abstract: The solubility of daidzin in different organic solvents and (ethyl alcohol + water) mixed solvents was measured by high performance liquid chromatography (HPLC) analysis method from T = (283.2 to 323.2) K at atmosphere pressure. The results show that at higher temperature more daidzin dissolves, and moreover, the solubility increases with the ethyl alcohol mole fraction increase in the (ethyl alcohol + water) mixed solvents. The experimental solubility values were correlated by a simplified thermodynamic equation, λh equation and modified Apelblat equation. Based on the solubility of daidzin, the enthalpy and entropy of solution were also evaluated by van’t Hoff equation. The results illustrated that the dissolution process of daidzin is endothermic and entropy driven
Brkić, Dominik R.; Božić, Aleksandra R.; Marinković, Aleksandar D.; Milčić, Miloš K.; Prlainović, Nevena Ž.; Assaleh, Fathi H.; Cvijetić, Ilija N.; Nikolić, Jasmina B.; Drmanić, Saša Ž.
2018-05-01
The ratios of E/Z isomers of sixteen synthesized 1,3-dihydro-3-(substituted phenylimino)-2H-indol-2-one were studied using experimental and theoretical methodology. Linear solvation energy relationships (LSER) rationalized solvent influence of the solvent-solute interactions on the UV-Vis absorption maxima shifts (νmax) of both geometrical isomers using the Kamlet-Taft equation. Linear free energy relationships (LFER) in the form of single substituent parameter equation (SSP) was used to analyze substituent effect on pKa, NMR chemical shifts and νmax values. Electron charge density was obtained by the use of Quantum Theory of Atoms in Molecules, i.e. Bader's analysis. The substituent and solvent effect on intramolecular charge transfer (ICT) were interpreted with the aid of time-dependent density functional (TD-DFT) method. Additionally, the results of TD-DFT calculations quantified the efficiency of ICT from the calculated charge-transfer distance (DCT) and amount of transferred charge (QCT). The antimicrobial activity was evaluated using broth microdilution method. 3D QSAR modeling was used to demonstrate the influence of substituents effect as well as molecule geometry on antimicrobial activity.
SOLUTION THERMODYNAMICS OF TRICLOSAN AND TRICLOCARBAN IN SOME VOLATILE ORGANIC SOLVENTS
DELGADO, Daniel R.; R. HOLGUIN, Andres; MARTÍNEZ, Fleming
2012-01-01
Thermodynamic functions of Gibbs energy, enthalpy, and entropy for the solution processes of the antimicrobial drugs Triclosan and Triclocarban in five volatile organic solvents were calculated from solubility values at temperatures from 293.15 to 313.15 K. Triclosan and Triclocarban solubility was determined in acetone, acetonitrile (AcCN), ethyl acetate (AcOEt), methanol (MetOH), and cyclohexane (CH). The excess of Gibbs energy and the activity coefficients of the solutes were also calculat...
13 CFR 107.470 - SBA approval of merger, consolidation, or reorganization of Licensee.
2010-01-01
... BUSINESS ADMINISTRATION SMALL BUSINESS INVESTMENT COMPANIES Changes in Ownership, Control, or Structure of Licensee; Transfer of License Change in Structure of Licensee § 107.470 SBA approval of merger..., change form of organization (corporation or partnership) or reorganize without SBA's prior written...
Photo-dynamics of roseoflavin and riboflavin in aqueous and organic solvents
International Nuclear Information System (INIS)
Zirak, P.; Penzkofer, A.; Mathes, T.; Hegemann, P.
2009-01-01
Roseoflavin (8-dimethylamino-8-demethyl-D-riboflavin) and riboflavin in aqueous and organic solvents are studied by optical absorption spectroscopy, fluorescence spectroscopy, and fluorescence decay kinetics. Solvent polarity dependent absorption shifts are observed. The fluorescence quantum yields are solvent dependent. For roseoflavin the fluorescence decay shows a bi-exponential dependence (ps to sub-ps time constant, and 100 ps to a few ns time constant). The roseoflavin photo-dynamics is explained in terms of fast intra-molecular charge transfer (diabatic electron transfer) from the dimethylamino electron donor group to the pteridin carbonyl electron acceptor followed by intra-molecular charge recombination. The fast fluorescence component is due to direct locally-excited-state emission, and the slow fluorescence component is due to delayed locally-excited-state emission and charge transfer state emission. The fluorescence decay of riboflavin is mono-exponential. The S 1 -state potential energy surface is determined by vibronic relaxation and solvation dynamics due to excited-state dipole moment changes (adiabatic optical electron transfer).
Photo-dynamics of roseoflavin and riboflavin in aqueous and organic solvents
Zirak, P.; Penzkofer, A.; Mathes, T.; Hegemann, P.
2009-03-01
Roseoflavin (8-dimethylamino-8-demethyl- D-riboflavin) and riboflavin in aqueous and organic solvents are studied by optical absorption spectroscopy, fluorescence spectroscopy, and fluorescence decay kinetics. Solvent polarity dependent absorption shifts are observed. The fluorescence quantum yields are solvent dependent. For roseoflavin the fluorescence decay shows a bi-exponential dependence (ps to sub-ps time constant, and 100 ps to a few ns time constant). The roseoflavin photo-dynamics is explained in terms of fast intra-molecular charge transfer (diabatic electron transfer) from the dimethylamino electron donor group to the pteridin carbonyl electron acceptor followed by intra-molecular charge recombination. The fast fluorescence component is due to direct locally-excited-state emission, and the slow fluorescence component is due to delayed locally-excited-state emission and charge transfer state emission. The fluorescence decay of riboflavin is mono-exponential. The S 1-state potential energy surface is determined by vibronic relaxation and solvation dynamics due to excited-state dipole moment changes (adiabatic optical electron transfer).
Photo-dynamics of roseoflavin and riboflavin in aqueous and organic solvents
Energy Technology Data Exchange (ETDEWEB)
Zirak, P. [Institut II - Experimentelle und Angewandte Physik, Universitaet Regensburg, Universitaetstrasse 31, D-93053 Regensburg (Germany); Penzkofer, A., E-mail: alfons.penzkofer@physik.uni-regensburg.de [Institut II - Experimentelle und Angewandte Physik, Universitaet Regensburg, Universitaetstrasse 31, D-93053 Regensburg (Germany); Mathes, T.; Hegemann, P. [Institut fuer Biologie/Experimentelle Biophysik, Humboldt Universitaet zu Berlin, Invalidenstrasse 42, D-10115 Berlin (Germany)
2009-03-30
Roseoflavin (8-dimethylamino-8-demethyl-D-riboflavin) and riboflavin in aqueous and organic solvents are studied by optical absorption spectroscopy, fluorescence spectroscopy, and fluorescence decay kinetics. Solvent polarity dependent absorption shifts are observed. The fluorescence quantum yields are solvent dependent. For roseoflavin the fluorescence decay shows a bi-exponential dependence (ps to sub-ps time constant, and 100 ps to a few ns time constant). The roseoflavin photo-dynamics is explained in terms of fast intra-molecular charge transfer (diabatic electron transfer) from the dimethylamino electron donor group to the pteridin carbonyl electron acceptor followed by intra-molecular charge recombination. The fast fluorescence component is due to direct locally-excited-state emission, and the slow fluorescence component is due to delayed locally-excited-state emission and charge transfer state emission. The fluorescence decay of riboflavin is mono-exponential. The S{sub 1}-state potential energy surface is determined by vibronic relaxation and solvation dynamics due to excited-state dipole moment changes (adiabatic optical electron transfer).
Yepes, Diana; Martínez-Araya, Jorge I; Jaque, Pablo
2017-12-29
In this work, we computationally evaluated the influence of six different molecular solvents, described as a polarizable continuum model at the M06-2X/6-31+G(d,p) level, on the activation barrier/reaction rate, overall energy change, TS geometry, and degree of (a)synchronicity of two concerted Diels-Alder cycloadditions of acrolein (R1) and its complex with Lewis acid acrolein···BH 3 (R2) to cyclopentadiene. In gas-phase, we found that both exothermicity and activation barrier are only reduced by about 2.0 kcal mol -1 , and the asynchronicity character of the mechanism is accentuated when BH 3 is included. An increment in the solvent's polarity lowers the activation energy of R1 by 1.3 kcal mol -1 , while for R2 the reaction rate is enhanced by more than 2000 times at room temperature (i.e., the activation energy decreases by 4.5 kcal mol -1 ) if the highest polar media is employed. Therefore, a synergistic effect is achieved when both external agents, i.e., Lewis acid catalyst and polar solvent, are included together. This effect was ascribed to the ability of the solvent to favor the encounter between cyclopentadiene and acrolein···BH 3 . This was validated by the asymmetry of the TS which becomes highly pronounced when either both or just BH 3 is considered or the solvent's polarity is increased. Finally, the reaction force constant κ(ξ) reveals that an increment in the solvent's polarity is able to turn a moderate asynchronous mechanism of the formation of the new C-C σ-bonds into a highly asynchronous one. Graphical abstract A synergistic effect is achieved when both external agents, i.e., Lewis acid catalyst and polar solvent, are included together: lowered energy barriers and increased asynchronicities.
Morphological control in polymer solar cells using low-boiling-point solvent additives
Mahadevapuram, Rakesh C.
In the global search for clean, renewable energy sources, organic photovoltaics (OPVs) have recently been given much attention. Popular modern-day OPVs are made from solution-processible, carbon-based polymers (e.g. the model poly(3-hexylthiophene) that are intimately blended with fullerene derivatives (e.g. [6,6]-phenyl-C71-butyric acid methyl ester) to form what is known as the dispersed bulk-heterojunction (BHJ). This BHJ architecture has produced some of the most efficient OPVs to date, with reports closing in on 10% power conversion efficiency. To push efficiencies further into double digits, many groups have identified the BHJ nanomorphology---that is, the phase separations and grain sizes within the polymer: fullerene composite---as a key aspect in need of control and improvement. As a result, many methods, including thermal annealing, slow-drying (solvent) annealing, vapor annealing, and solvent additives, have been developed and studied to promote BHJ self-organization. Processing organic photovoltaic (OPV) blend solutions with high-boiling-point solvent additives has recently been used for morphological control in BHJ OPV cells. Here we show that even low-boiling-point solvents can be effective additives. When P3HT:PCBM OPV cells were processed with a low-boiling-point solvent tetrahydrafuran as an additive in parent solvent o-dichlorobenzene, charge extraction increased leading to fill factors as high as 69.5%, without low work-function cathodes, electrode buffer layers or thermal treatment. This was attributed to PCBM demixing from P3HT domains and better vertical phase separation, as indicated by photoluminescence lifetimes, hole mobilities, and shunt leakage currents. Dependence on solvent parameters and applicability beyond P3HT system was also investigated.
International Nuclear Information System (INIS)
Anon.
1976-01-01
The hearing of July 28, 1976 on S. 1439, a bill to reorganize certain export functions of the Federal government, included statements from the following: Sen. John O. Pastore, Chairman, JCAE; Sen. Abraham Ribicoff; Sen. Charles H. Percy; Myron B. Kratzer, Deputy Ass't. Secy. for Nuclear Energy and Energy Technology, Dept. of State; Charles W. Robinson, Deputy Secy. of State; Dr. Robert W. Fri, Deputy Administrator, ERDA; Marcus A. Rowden, Chairman, NRC, accompanied by Commissioners Kennedy and Gilinsky; and the joint prepared statement of Senators Glenn, Percy, and Ribicoff. S. 1439 was unanimously rejected by the Joint Committee in open meeting on Aug. 26, 1976. Then on Aug. 31, 1976, the Joint Committee met to receive testimony on the Nuclear Explosive Proliferation Control Act of 1976, S. 3770 and H.R. 15273, the proposed substitute for S. 1439. The Aug. 31 hearing included statements by Rep. Melvin Price, Vice Chairman, JCAE, and Fri, Rowden, and Kratzer. Further background information, mainly letters, is included under ''Additional Materials'' and in three appendixes
Adaptive Resolution Simulation of MARTINI Solvents
Zavadlav, Julija; Melo, Manuel N.; Cunha, Ana V.; de Vries, Alex H.; Marrink, Siewert J.; Praprotnik, Matej
We present adaptive resolution dynamics simulations of aqueous and apolar solvents coarse-grained molecular models that are compatible with the MARTINI force field. As representatives of both classes solvents we have chosen liquid water and butane, respectively, at ambient temperature. The solvent
Calvo-Flores, Francisco G; Monteagudo-Arrebola, María José; Dobado, José A; Isac-García, Joaquín
2018-04-24
Chemical reactions and many of the procedures of separation and purification employed in industry, research or chemistry teaching utilize solvents massively. In the last decades, with the birth of Green Chemistry, concerns about the employment of solvents and the effects on human health, as well as its environmental impacts and its dependence on non-renewable raw materials for manufacturing most of them, has drawn the attention of the scientific community. In this work, we review the concept of green solvent and the properties and characteristics to be considered green. Additionally, we discuss the different possible routes to prepare many solvents from biomass, as an alternative way to those methods currently applied in the petrochemical industry.
Influence of polar solvents on photovoltaic performance of Monascusred dye-sensitized solar cell.
Lee, Jae Wook; Kim, Tae Young; Ko, Hyun Seok; Han, Shin; Lee, Suk-Ho; Park, Kyung Hee
2014-05-21
Dye-sensitized solar cells (DSSCs) were assembled using natural dyes extracted from Monascus red pigment as a sensitizer. In this work, we studied the adsorption characteristics for harvesting sunlight and the electrochemical behavior for electron transfer in Monascus red DSSC using different solvents. The effect of polar aprotic and protic solvents including water, ethanol, and dimethylsulfoxide (DMSO) used in the sensitization process was investigated for the improvement in conversion efficiency of a cell. As for the Monascus red dye-sensitized electrode in DMSO solvent, the solar cell yields a short-circuit current density (Jsc) of 1.23mA/cm(2), a photovoltage (Voc) of 0.75V, and a fill factor of 0.72, corresponding to an energy conversion efficiency (η) of 0.66%. Copyright © 2014 Elsevier B.V. All rights reserved.
A BCM theory of meta-plasticity for online self-reorganizing fuzzy-associative learning.
Tan, Javan; Quek, Chai
2010-06-01
Self-organizing neurofuzzy approaches have matured in their online learning of fuzzy-associative structures under time-invariant conditions. To maximize their operative value for online reasoning, these self-sustaining mechanisms must also be able to reorganize fuzzy-associative knowledge in real-time dynamic environments. Hence, it is critical to recognize that they would require self-reorganizational skills to rebuild fluid associative structures when their existing organizations fail to respond well to changing circumstances. In this light, while Hebbian theory (Hebb, 1949) is the basic computational framework for associative learning, it is less attractive for time-variant online learning because it suffers from stability limitations that impedes unlearning. Instead, this paper adopts the Bienenstock-Cooper-Munro (BCM) theory of neurological learning via meta-plasticity principles (Bienenstock et al., 1982) that provides for both online associative and dissociative learning. For almost three decades, BCM theory has been shown to effectively brace physiological evidence of synaptic potentiation (association) and depression (dissociation) into a sound mathematical framework for computational learning. This paper proposes an interpretation of the BCM theory of meta-plasticity for an online self-reorganizing fuzzy-associative learning system to realize online-reasoning capabilities. Experimental findings are twofold: 1) the analysis using S&P-500 stock index illustrated that the self-reorganizing approach could follow the trajectory shifts in the time-variant S&P-500 index for about 60 years, and 2) the benchmark profiles showed that the fuzzy-associative approach yielded comparable results with other fuzzy-precision models with similar online objectives.
da Silva, João Bosco P.; Hallwass, Fernando; da Silva, Aluizio G.; Moreira, Diogo Rodrigo; Ramos, Mozart N.; Espíndola, José Wanderlan P.; de Oliveira, Ana Daura T.; Brondani, Dalci José; Leite, Ana Cristina L.; Merz, Kenneth M.
2015-08-01
DFT calculations were used to access information about structure, energy and electronic properties of series of phenyl- and phenoxymethyl-(thio)semicarbazone derivatives with demonstrated activity against the larvae of Aedes aegypti in stage L4. The way as the thiosemicarbazone derivatives can interact with solvents like DMSO and water were analyzed from the comparison between calculated and experimental 1H NMR chemical shifts. The evidences of thiosemicarbazone derivatives making H-bond interaction to solvent have provide us insights on how they can interact with a potential A. aegypti's biological target, the Sterol Carrier Protein-2.
Cyclopropyl conjugation and ketyl anions: when do things begin to fall apart?
Tanko, J M; Li, Xiangzhong; Chahma, M'hamed; Jackson, Woodward F; Spencer, Jared N
2007-04-11
Results pertaining to the electrochemical reduction of 1,2-diacetylcyclopropane (5), 1-acetyl-2-phenylcyclopropane (6), 1-acetyl-2-benzoylcyclopropane (7), and 1,2-dibenzoylcyclopropane (8) are reported. While 6*- exists as a discrete species, the barrier to ring opening is very small (10(7) s(-1). For 7 and 8, the additional resonance stabilization afforded by the benzoyl moieties results in significantly lower rate constants for ring opening, on the order of 10(5)-10(6) s(-1). Electron transfer to 8 serves to initiate an unexpected vinylcyclopropane --> cyclopentene type rearrangement, which occurs via a radical ion chain mechanism. The results for reduction of 5 are less clear-cut: The experimental results suggest that the reduction is unexceptional, with a symmetry coefficient alpha = 0.5, and reorganization energy consistent with a simple electron-transfer process (one electron reduction, followed by ring opening). In contrast, molecular orbital calculations suggest that 5*- has no apparent lifetime and that reduction of 5 may occur by a concerted dissociative electron transfer (DET) mechanism (i.e., electron transfer and ring opening occur simultaneously). These seemingly contradictory results can be reconciled if the increase in the internal reorganization energy associated with the onset of concerted DET is offset by a lowering of the solvent reorganization energy associated with electron transfer to a more highly delocalized LUMO.
Wang, Hanyu; Zheng, Yifan; Qin, Ruiheng; Yu, Junsheng
2018-03-01
A panchromatic ternary polymer photodetector (PPD) with broadband response from 300 to 1000 nm is fabricated via incorporating poly({4,8-bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-bʹ]dithiophene-2,6-diyl}{3-fluoro-2-[(2-ethylhexyl)carbonyl]thieno[3,4-b]thiophenediyl}) (PTB7) as the third component in poly(diketopyrrolopyrrole-terthiophene) (PDPP3T) [6]:-phenyl-C71-butyric acid methyl ester (PC71BM), revealing a high detectivity (D *) of 7.02 × 1011 Jones at 850 nm. Through the analysis of photoluminescence and external quantum efficiency spectroscopy, we find that PTB7 can not only improve the absorption between 500-750 nm to induce more excitons, but also provide non-radiative transfer energy to PDPP3T via Förster resonance energy transfer (FRET). Moreover, we employ post solvent treatment (PST) to rectify the morphology of ternary blends, thus reducing charge recombination, suppressing dark current, and boosting the D * to 1.57 × 1012 Jones at 850 nm, which is 2.34 folds higher than that of the untreated PPDs. This work indicates that the incorporation of FRET donor and PST in ternary blends is an effective way to develop highly sensitive panchromatic PPDs.
Morphological transformations of diblock copolymers in binary solvents: A simulation study
Wang, Zheng; Yin, Yuhua; Jiang, Run; Li, Baohui
2017-12-01
Morphological transformations of amphiphilic AB diblock copolymers in mixtures of a common solvent (S1) and a selective solvent (S2) for the B block are studied using the simulated annealing method. We focus on the morphological transformation depending on the fraction of the selective solvent C S2, the concentration of the polymer C p , and the polymer-solvent interactions ɛ ij ( i = A, B; j = S1, S2). Morphology diagrams are constructed as functions of C p , C S2, and/or ɛ AS2. The copolymer morphological sequence from dissolved → sphere → rod → ring/cage → vesicle is obtained upon increasing C S2 at a fixed C p . This morphology sequence is consistent with previous experimental observations. It is found that the selectivity of the selective solvent affects the self-assembled microstructure significantly. In particular, when the interaction ɛ BS2 is negative, aggregates of stacked lamellae dominate the diagram. The mechanisms of aggregate transformation and the formation of stacked lamellar aggregates are discussed by analyzing variations of the average contact numbers of the A or B monomers with monomers and with molecules of the two types of solvent, as well as the mean square end-to-end distances of chains. It is found that the basic morphological sequence of spheres to rods to vesicles and the stacked lamellar aggregates result from competition between the interfacial energy and the chain conformational entropy. Analysis of the vesicle structure reveals that the vesicle size increases with increasing C p or with decreasing C S2, but remains almost unchanged with variations in ɛ AS2.
Biodiesel production from ethanolysis of palm oil using deep eutectic solvent (DES) as co-solvent
Manurung, R.; Winarta, A.; Taslim; Indra, L.
2017-06-01
Biodiesel produced from ethanolysis is more renewable and have better properties (higher oxidation stability, lower cloud and pour point) compared to methanolysis, but it has a disadvantage such as complicated purification. To improve ethanolysis process, deep eutectic solvent (DES) can be prepared from choline chloride and glycerol and used as co-solvent in ethanolysis. The deep eutectic solvent is formed from a quaternary ammonium salt (choline chloride) and a hydrogen bond donor (Glycerol), it is a non-toxic, biodegradable solvent compared to a conventional volatile organic solvent such as hexane. The deep eutectic solvent is prepared by mixing choline chloride and glycerol with molar ratio 1:2 at temperature 80 °C, stirring speed 300 rpm for 1 hour. The DES is characterized by its density and viscosity. The ethanolysis is performed at a reaction temperature of 70 °C, ethanol to oil molar ratio of 9:1, potassium hydroxide as catalyst concentration of 1.2 wt. DES as co-solvent with concentration 0.5 to 3 wt. stirring speed 400 rpm, and a reaction time 1 hour. The obtained biodiesel is then characterized by its density, viscosity, and ester content. The oil - ethanol phase condition is observed in the reaction tube. The oil - ethanol phase with DES tends to form meniscus compared to without DES, showed that oil and ethanol become more slightly miscible, which favors the reaction. Using DES as co-solvent in ethanolysis showed increasing in yield and easier purification. The esters properties meet the international standards ASTM D6751, with the highest yield achieved 83,67 with 99,77 conversion at DES concentration 2 . Increasing DES concentration above 2 in ethanolysis decrease the conversion and yield, because of the excessive glycerol in the systems makes the reaction equilibrium moves to the reactant side.
Organic Solvent Tolerant Lipases and Applications
Directory of Open Access Journals (Sweden)
Shivika Sharma
2014-01-01
Full Text Available Lipases are a group of enzymes naturally endowed with the property of performing reactions in aqueous as well as organic solvents. The esterification reactions using lipase(s could be performed in water-restricted organic media as organic solvent(s not only improve(s the solubility of substrate and reactant in reaction mixture but also permit(s the reaction in the reverse direction, and often it is easy to recover the product in organic phase in two-phase equilibrium systems. The use of organic solvent tolerant lipase in organic media has exhibited many advantages: increased activity and stability, regiospecificity and stereoselectivity, higher solubility of substrate, ease of products recovery, and ability to shift the reaction equilibrium toward synthetic direction. Therefore the search for organic solvent tolerant enzymes has been an extensive area of research. A variety of fatty acid esters are now being produced commercially using immobilized lipase in nonaqueous solvents. This review describes the organic tolerance and industrial application of lipases. The main emphasis is to study the nature of organic solvent tolerant lipases. Also, the potential industrial applications that make lipases the biocatalysts of choice for the present and future have been presented.
Energy Technology Data Exchange (ETDEWEB)
Rocklin, Gabriel J. [Department of Pharmaceutical Chemistry, University of California San Francisco, 1700 4th St., San Francisco, California 94143-2550, USA and Biophysics Graduate Program, University of California San Francisco, 1700 4th St., San Francisco, California 94143-2550 (United States); Mobley, David L. [Departments of Pharmaceutical Sciences and Chemistry, University of California Irvine, 147 Bison Modular, Building 515, Irvine, California 92697-0001, USA and Department of Chemistry, University of New Orleans, 2000 Lakeshore Drive, New Orleans, Louisiana 70148 (United States); Dill, Ken A. [Laufer Center for Physical and Quantitative Biology, 5252 Stony Brook University, Stony Brook, New York 11794-0001 (United States); Hünenberger, Philippe H., E-mail: phil@igc.phys.chem.ethz.ch [Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Zürich (Switzerland)
2013-11-14
-periodic PB calculations for a given system, its dependence on the box size being analytical. The latter scheme also provides insight into the physical origin of the finite-size effects. These two schemes also encompass a correction for discrete solvent effects that persists even in the limit of infinite box sizes. Application of either scheme essentially eliminates the size dependence of the corrected charging free energies (maximal deviation of 1.5 kJ mol{sup −1}). Because it is simple to apply, the analytical correction scheme offers a general solution to the problem of finite-size effects in free-energy calculations involving charged solutes, as encountered in calculations concerning, e.g., protein-ligand binding, biomolecular association, residue mutation, pK{sub a} and redox potential estimation, substrate transformation, solvation, and solvent-solvent partitioning.
Rocklin, Gabriel J.; Mobley, David L.; Dill, Ken A.; Hünenberger, Philippe H.
2013-11-01
calculations for a given system, its dependence on the box size being analytical. The latter scheme also provides insight into the physical origin of the finite-size effects. These two schemes also encompass a correction for discrete solvent effects that persists even in the limit of infinite box sizes. Application of either scheme essentially eliminates the size dependence of the corrected charging free energies (maximal deviation of 1.5 kJ mol-1). Because it is simple to apply, the analytical correction scheme offers a general solution to the problem of finite-size effects in free-energy calculations involving charged solutes, as encountered in calculations concerning, e.g., protein-ligand binding, biomolecular association, residue mutation, pKa and redox potential estimation, substrate transformation, solvation, and solvent-solvent partitioning.
Rocklin, Gabriel J; Mobley, David L; Dill, Ken A; Hünenberger, Philippe H
2013-11-14
calculations for a given system, its dependence on the box size being analytical. The latter scheme also provides insight into the physical origin of the finite-size effects. These two schemes also encompass a correction for discrete solvent effects that persists even in the limit of infinite box sizes. Application of either scheme essentially eliminates the size dependence of the corrected charging free energies (maximal deviation of 1.5 kJ mol(-1)). Because it is simple to apply, the analytical correction scheme offers a general solution to the problem of finite-size effects in free-energy calculations involving charged solutes, as encountered in calculations concerning, e.g., protein-ligand binding, biomolecular association, residue mutation, pKa and redox potential estimation, substrate transformation, solvation, and solvent-solvent partitioning.
Acetone-based cellulose solvent.
Kostag, Marc; Liebert, Tim; Heinze, Thomas
2014-08-01
Acetone containing tetraalkylammonium chloride is found to be an efficient solvent for cellulose. The addition of an amount of 10 mol% (based on acetone) of well-soluble salt triethyloctylammonium chloride (Et3 OctN Cl) adjusts the solvent's properties (increases the polarity) to promote cellulose dissolution. Cellulose solutions in acetone/Et3 OctN Cl have the lowest viscosity reported for comparable aprotic solutions making it a promising system for shaping processes and homogeneous chemical modification of the biopolymer. Recovery of the polymer and recycling of the solvent components can be easily achieved. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Thermodynamics of solvent interaction with the metal-organic framework MOF-5.
Akimbekov, Zamirbek; Wu, Di; Brozek, Carl K; Dincă, Mircea; Navrotsky, Alexandra
2016-01-14
The inclusion of solvent in metal-organic framework (MOF) materials is a highly specific form of guest-host interaction. In this work, the energetics of solvent MOF-5 interactions has been investigated by solution calorimetry in 5 M sodium hydroxide (NaOH) at room temperature. Solution calorimetric measurement of enthalpy of formation (ΔH(f)) of Zn4O(C8H4O4)3·C3H7NO (MOF-5·DMF) and Zn4O(C8H4O4)3·0.60C5H11NO (MOF-5·0.60DEF) from the dense components zinc oxide (ZnO), 1,4-benzenedicarboxylic acid (H2BDC), N,N-dimethylformamide (DMF) and N,N-diethylformamide (DEF) gives values of 16.69 ± 1.21 and 45.90 ± 1.46 kJ (mol Zn4O)(-1), respectively. The enthalpies of interaction (ΔH(int)) for DMF and DEF with MOF-5 are -82.78 ± 4.84 kJ (mol DMF)(-1) and -89.28 ± 3.05 kJ (mol DEF)(-1), respectively. These exothermic interaction energies suggest that, at low guest loading, Lewis base solvents interact more strongly with electron accepting Zn4O clusters in the MOF than at high solvent loading. These data provide a quantitative thermodynamic basis to investigate transmetallation and solvent assisted linker exchange (SALE) methods and to synthesize new MOFs.
International Nuclear Information System (INIS)
Hatcher, Elizabeth; Soudackov, Alexander; Hammes-Schiffer, Sharon
2005-01-01
The dynamical aspects of a model proton-coupled electron transfer (PCET) reaction in solution are analyzed with molecular dynamics simulations. The rate for nonadiabatic PCET is expressed in terms of a time-dependent probability flux correlation function. The impact of the proton donor-acceptor and solvent dynamics on the probability flux is examined. The dynamical behavior of the probability flux correlation function is dominated by a solvent damping term that depends on the energy gap correlation function. The proton donor-acceptor motion does not impact the dynamical behavior of the probability flux correlation function but does influence the magnitude of the rate. The approximations previously invoked for the calculation of PCET rates are tested. The effects of solvent damping on the proton donor-acceptor vibrational motion are found to be negligible, and the short-time solvent approximation, in which only equilibrium fluctuations of the solvent are considered, is determined to be valid for these types of reactions. The analysis of PCET reactions is compared to previous analyses of single electron and proton transfer reactions. The dynamical behavior is qualitatively similar for all three types of reactions, but the time scale of the decay of the probability flux correlation function is significantly longer for single proton transfer than for PCET and single electron transfer due to a smaller solvent reorganization energy for proton transfer
Computer-aided tool for solvent selection in pharmaceutical processes: Solvent swap
DEFF Research Database (Denmark)
Papadakis, Emmanouil; K. Tula, Anjan; Gernaey, Krist V.
-liquid equilibria). The application of the developed model-based framework is highlighted through several cases studies published in the literature. In the current state, the framework is suitable for problems where the original solvent is exchanged by distillation. A solvent selection guide for fast of suitable......-aided framework with the objective to assist the pharmaceutical industry in gaining better process understanding. A software interface to improve the usability of the tool has been created also....
Soto-Delgado, Jorge; Tapia, Ricardo A; Torras, Juan
2016-10-11
Thermodynamics and the solvent role in the acceleration of the Diels-Alder reaction between cyclopentadiene (CPD) and methyl vinyl ketone (MVK) have been revisited. In this work we use an ab initio hybrid QM/MM-MD scheme combined with multiple steered molecular dynamics to extract the free energy pofile in water and methanol using the bidirectional Minh-Adib estimator. We obtain 18.7 kcal mol -1 and 20.8 kcal mol -1 free energy barrier for the reaction in water and methanol, respectively. This methodology reproduces experimental values with an absolute error of about 0.8 kcal mol -1 . The experimental difference between the activation free-energy barriers of water and methanol is also reproduced with an absolute error of about 0.1 kcal mol -1 . We explore the charge transfer evolution along reaction coordinates to characterize the electronic behavior for this reaction. It is shown that the solvent molecules around the reaction system produce a global polarization along the reaction coordinate which is consistent with the solvent polarity. The results highlight the role of hydrogen bonding formed in the transition state to stabilize the system charge reorganization in the reaction process.
Atomic energy law in Indonesia Perundang-undangan tenaga atom di Indonesia/
International Nuclear Information System (INIS)
Poernomo, Moendi.
1980-01-01
Levels of the development of the National Atomic Energy Agency of Indonesia covering the reorganization and the president's decree concerning the agency since 1958 are presented. The National Atomic Energy Agency BATAN is responsible for application of radioactive materials over the country and the protection of the general public against radioactive hazards. BATAN's missions are embodied with the atomic energy law. (SMN)
Ranganathan, Rajiv
2017-09-11
Impairment of hand and finger function after stroke is common and affects the ability to perform activities of daily living. Even though many of these coordination deficits such as finger individuation have been well characterized, it is critical to understand how stroke survivors learn to explore and reorganize their finger coordination patterns for optimizing rehabilitation. In this study, I examine the use of a body-machine interface to assess how participants explore their movement repertoire, and how this changes with continued practice. Ten participants with chronic stroke wore a data glove and the finger joint angles were mapped on to the position of a cursor on a screen. The task of the participants was to move the cursor back and forth between two specified targets on a screen. Critically, the map between the finger movements and cursor motion was altered so that participants sometimes had to generate coordination patterns that required finger individuation. There were two phases to the experiment - an initial assessment phase on day 1, followed by a learning phase (days 2-5) where participants trained to reorganize their coordination patterns. Participants showed difficulty in performing tasks which had maps that required finger individuation, and the degree to which they explored their movement repertoire was directly related to clinical tests of hand function. However, over four sessions of practice, participants were able to learn to reorganize their finger movement coordination pattern and improve their performance. Moreover, training also resulted in improvements in movement repertoire outside of the context of the specific task during free exploration. Stroke survivors show deficits in movement repertoire in their paretic hand, but facilitating movement exploration during training can increase the movement repertoire. This suggests that exploration may be an important element of rehabilitation to regain optimal function.
Purcell, Jeremy J.; Rapp, Brenda
2013-01-01
Previous research has shown that damage to the neural substrates of orthographic processing can lead to functional reorganization during reading (Tsapkini et al., 2011); in this research we ask if the same is true for spelling. To examine the functional reorganization of spelling networks we present a novel three-stage Individual Peak Probability Comparison (IPPC) analysis approach for comparing the activation patterns obtained during fMRI of spelling in a single brain-damaged individual with dysgraphia to those obtained in a set of non-impaired control participants. The first analysis stage characterizes the convergence in activations across non-impaired control participants by applying a technique typically used for characterizing activations across studies: Activation Likelihood Estimate (ALE) (Turkeltaub et al., 2002). This method was used to identify locations that have a high likelihood of yielding activation peaks in the non-impaired participants. The second stage provides a characterization of the degree to which the brain-damaged individual's activations correspond to the group pattern identified in Stage 1. This involves performing a Mahalanobis distance statistics analysis (Tsapkini et al., 2011) that compares each of a control group's peak activation locations to the nearest peak generated by the brain-damaged individual. The third stage evaluates the extent to which the brain-damaged individual's peaks are atypical relative to the range of individual variation among the control participants. This IPPC analysis allows for a quantifiable, statistically sound method for comparing an individual's activation pattern to the patterns observed in a control group and, thus, provides a valuable tool for identifying functional reorganization in a brain-damaged individual with impaired spelling. Furthermore, this approach can be applied more generally to compare any individual's activation pattern with that of a set of other individuals. PMID:24399981
Reorganization of the human central nervous system.
Schalow, G; Zäch, G A
2000-10-01
The key strategies on which the discovery of the functional organization of the central nervous system (CNS) under physiologic and pathophysiologic conditions have been based included (1) our measurements of phase and frequency coordination between the firings of alpha- and gamma-motoneurons and secondary muscle spindle afferents in the human spinal cord, (2) knowledge on CNS reorganization derived upon the improvement of the functions of the lesioned CNS in our patients in the short-term memory and the long-term memory (reorganization), and (3) the dynamic pattern approach for re-learning rhythmic coordinated behavior. The theory of self-organization and pattern formation in nonequilibrium systems is explicitly related to our measurements of the natural firing patterns of sets of identified single neurons in the human spinal premotor network and re-learned coordinated movements following spinal cord and brain lesions. Therapy induced cell proliferation, and maybe, neurogenesis seem to contribute to the host of structural changes during the process of re-learning of the lesioned CNS. So far, coordinated functions like movements could substantially be improved in every of the more than 100 patients with a CNS lesion by applying coordination dynamic therapy. As suggested by the data of our patients on re-learning, the human CNS seems to have a second integrative strategy for learning, re-learning, storing and recalling, which makes an essential contribution of the functional plasticity following a CNS lesion. A method has been developed by us for the simultaneous recording with wire electrodes of extracellular action potentials from single human afferent and efferent nerve fibres of undamaged sacral nerve roots. A classification scheme of the nerve fibres in the human peripheral nervous system (PNS) could be set up in which the individual classes of nerve fibres are characterized by group conduction velocities and group nerve fibre diameters. Natural impulse patterns
International Nuclear Information System (INIS)
Mezhov, Eh.A.; Khananashvili, N.L.; Shmidt, V.S.
1988-01-01
Presence of linear correlation between water solubility in nonmiscible with it organic solvents, interfacial tension of water-solvent interface, on the one hand, and solvent effect scale parameters and these solvents π* - on the other hand, is established. It allows, using certain tabular parameters of solvent effect or each solvent π*, to predict values of interfacial tension and water solubility for corresponding systems. It is shown, that solvent effect scale allows to predict values more accurately, than other known solvent scales, as it in contrast to other scales characterizes solvents, which are in equilibrium with water
The reorganization of the nuclear sector in France
International Nuclear Information System (INIS)
2001-05-01
In November 2000, the French ministry of economy, finances and industry presented a project of reorganization of the overall French nuclear sector which aims at grouping together the activities of CEA-Industrie, Cogema and Framatome in a single huge industrial group. This group will comprise two main poles, a purely nuclear one around Cogema and Framatome, and a pole devoted to new technologies with the connector activities of Framatome and the shares of CEA-Industrie in STMicroelectronics. This new group should make a funded turnover of 10 billions of euros with a net result (share of the group) of 500 millions of euros. It will employ 45000 people. (J.S.)
International Nuclear Information System (INIS)
Mezhov, E.A.; Khananashvili, N.L.; Shmidt, V.S.
1988-01-01
A linear correlation has been established between the solubility of water in water-immiscible organic solvents and the interfacial tension at the water-solvent interface on the one hand and the parameters of the SE* and π* scales for these solvents on the other hand. This allows us, using the known tabulated SE* or π* parameters for each solvent, to predict the values of the interfacial tension and the solubility of water for the corresponding systems. We have shown that the SE* scale allows us to predict these values more accurately than other known solvent scales, since in contrast to other scales it characterizes solvents found in equilibrium with water
Pathrose, Bini; Nampoori, V P N; Radhakrishnan, P; Sahira, H; Mujeeb, A
2015-05-01
In the present work dual beam thermal lens technique is used for studying the solvent dependency on the quantum efficiency of a novel dye used for biomedical applications. The role of solvent in the absolute fluorescence quantum yield of 4-[(4-Aminophenyl)-(4-imino-1-cyclohexa-2, 5- dienylidene) methyl] aniline hydrochloride is studied using thermal lens technique. It is observed that the variation in solvents and its concentration results considerable variations in the fluorescence quantum yield. These variations are due to the non-radiative relaxation of the absorbed energy and because of the different solvent properties. The highest quantum yield of the dye is observed in the polar protic solvent-water.
Choice between hierarchy and market: Case of Central Electricity Generating Board's reorganization
International Nuclear Information System (INIS)
Caroli, M.
1992-01-01
Through the use of the 'Organization and Market' theoretical approach, this article outlines CEGB's reorganization to evaluate this experience under the strategic planning and operating effectiveness perspectives. The first part synthesizes the basic points of the 1990 reform which divided CEGB into three different companies and separated the control of the generation of electric power from its transport. The second part summarizes the main considerations about conditions of efficiency of vertical integration and disintegration, according to the 'Organization and Market' approach. By utilizing the conclusions highlighted in the first two parts of this article, the third one studies the effects of CEGB's vertical disintegration on the level of competition in power generation market; on CEGB's strategic effectiveness and operative efficiency; and on transactional costs in the electric power industry. CEGB's reorganization does not seem to have had a relevantly positive effect on competition, while it has caused a strategic burden and a significant increase of transactional costs in the exchange of electricity between the generator and the transmitter
Solubilities of benzoic acid in binary (benzyl alcohol + benzaldehyde) solvent mixtures
International Nuclear Information System (INIS)
Wang, Hui; Wang, Qinbo; Xiong, Zhenhua; Chen, Chuxiong; Shen, Binwei
2015-01-01
Highlights: • Solubilities of benzoic acid in (benzyl alcohol + benzaldehyde) mixtures were measured at 1 atm. • The experimental temperature ranges at (298.35 to 355.65) K. • Effects of benzyl alcohol mass concentration at (0.00 to 1.00) on the solubilities of benzoic acid were studied. • The experimental data were correlated with NRTL model. • Thermodynamic functions of dissolution of benzoic acid in (benzyl alcohol + benzaldehyde) mixtures were discussed. - Abstract: The solubility of benzoic acid in binary (benzyl alcohol + benzaldehyde) solvent mixtures was measured at temperature from (298.35 to 355.65) K and atmospheric pressure. The measured solubility increases with the increasing temperature at constant solvent composition. The effects of mass fraction benzaldehyde in the solvent mixtures at (0.0 to 1.00) on the solubility were studied. The measured solubility decreases with the increasing mass fraction of benzaldehyde. The experimental results were correlated with the non-random two-liquid (NRTL) equations, and good agreement between the correlated and the experimental values was obtained. Thermodynamic functions for the solution of benzoic acid in binary (benzyl alcohol + benzaldehyde) solvent mixtures were calculated with the van’t Hoff plot. The apparent dissolution Gibbs free energy change was also calculated
29 CFR 1915.32 - Toxic cleaning solvents.
2010-07-01
... 29 Labor 7 2010-07-01 2010-07-01 false Toxic cleaning solvents. 1915.32 Section 1915.32 Labor... Preservation § 1915.32 Toxic cleaning solvents. (a) When toxic solvents are used, the employer shall employ one or more of the following measures to safeguard the health of employees exposed to these solvents. (1...
Gaddy, James L.; Clausen, Edgar C.; Ko, Ching-Whan; Wade, Leslie E.; Wikstrom, Carl V.
2002-01-01
A modified water-immiscible solvent useful in the extraction of acetic acid from aqueous streams is a substantially pure mixture of isomers of highly branched di-alkyl amines. This solvent is substantially devoid of mono-alkyl amines and alcohols. Solvent mixtures formed of such a modified solvent with a desired cosolvent, preferably a low boiling hydrocarbon which forms an azeotrope with water are useful in the extraction of acetic acid from aqueous gaseous streams. An anaerobic microbial fermentation process for the production of acetic acid employs such solvents, under conditions which limit amide formation by the solvent and thus increase the efficiency of acetic acid recovery. Methods for the direct extraction of acetic acid and the extractive fermentation of acetic acid also employ the modified solvents and increase efficiency of acetic acid production. Such increases in efficiency are also obtained where the energy source for the microbial fermentation contains carbon dioxide and the method includes a carbon dioxide stripping step prior to extraction of acetic acid in solvent.
Energy Technology Data Exchange (ETDEWEB)
Li, W.Y.; Feng, J.; Xie, K.C.; Kandiyoti, R. [Taiyuan University of Technology, Taiyuan (China)
2005-08-01
Point of Ayr coal has been extracted using three solvents: tetralin, quinoline and 1-methyl-2-pyrrolidinone (NMP); at two temperatures: 350 {sup o}C and 450{sup o}C, corresponding approximately to before and after the onset of massive covalent bond scission by pyrolysis. These solvents differ in solvent power and the ability to donate hydrogen atoms to stabilize free radicals produced by pyrolysis of the coal. Analysis of the fresh solvents and recovered solvents from coal liquefaction was achieved by size exclusion chromatography and UV-fluorescence spectroscopy. In the blank run, it was testified that the filling material sand and the steel powder did not react with solvent with increasing reaction temperature. The role of hydrogen donation in the tetralin extracts was to increase the proportion of large molecules with increasing extraction temperature. Quinoline and NMP both have the powerful extracting capability to get more materials out of coal with increasing extraction temperature.
Energy Technology Data Exchange (ETDEWEB)
Wen-Ying Li; Jie Feng; Ke-Chang Xie; R. Kandiyoti [Taiyuan University of Technology, Taiyuan (China). Key Laboratory of Coal Science and Technology for Ministry of Education and Shanxi Province
2005-08-01
Point of Ayr coal has been extracted using three solvents: tetralin, quinoline and 1-methyl-2-pyrrolidinone (NMP); at two temperatures: 350{sup o}C and 450{sup o}C, corresponding approximately to before and after the onset of massive covalent bond scission by pyrolysis. These solvents differ in solvent power and the ability to donate hydrogen atoms to stabilize free radicals produced by pyrolysis of the coal. Analysis of the fresh solvents and recovered solvents from coal liquefaction was achieved by size exclusion chromatography and UV-fluorescence spectroscopy. In the blank run, it was testified that the filling material sand and the steel powder did not react with solvent with increasing reaction temperature. The role of hydrogen donation in the tetralin extracts was to increase the proportion of large molecules with increasing extraction temperature. Quinoline and NMP both have the powerful extracting capability to get more materials out of coal with increasing extraction temperature.
International Nuclear Information System (INIS)
Hafiz, A; Indhar, B.; Khanzada, A.W.K.
2000-01-01
The ionization constant pKa and Gibbs's free energy DG of 6-methylquinoline are determined in aqueous solution at different temperatures and in three mixed organic-water solvent systems at 25 deg. C. It is observed that dissociation constant of 6-methylquinoline in aqueous system decreases with the increase of temperature. The curve is a parabolic. It is noted that pKa values of this compound are higher than those of quinoline and 8-methylquinoline. In case of mixed organic-water solvent systems, the influence of these solvents on the ionization equilibria of NH/sub 2/ group has been observed. The pK M/A and pK T/A values versus percent composition decrease gradually with increase in percent of organic solvents The curve of the pK/sub a/ versus percent composition is a distorted parabola. The data have been obtained potentiometrically by titrating 6-methylquinoline solutions with HCl. The values of dissociation constant were obtained from these data by a computer program written in GW-BASIC. From pKa values Gibbs's free energies DG for the respective pKa values have also been calculated. (author)
The origin of Mauna Loa's Nīnole Hills: Evidence of rift zone reorganization
Zurek, Jeffrey; Williams-Jones, Glyn; Trusdell, Frank A.; Martin, Simon
2015-01-01
In order to identify the origin of Mauna Loa volcano's Nīnole Hills, Bouguer gravity was used to delineate density contrasts within the edifice. Our survey identified two residual anomalies beneath the Southwest Rift Zone (SWRZ) and the Nīnole Hills. The Nīnole Hills anomaly is elongated, striking northeast, and in inversions both anomalies merge at approximately −7 km above sea level. The positive anomaly, modeled as a rock volume of ~1200 km3 beneath the Nīnole Hills, is associated with old eruptive vents. Based on the geologic and geophysical data, we propose that the gravity anomaly under the Nīnole Hills records an early SWRZ orientation, now abandoned due to geologically rapid rift-zone reorganization. Catastrophic submarine landslides from Mauna Loa's western flank are the most likely cause for the concurrent abandonment of the Nīnole Hills section of the SWRZ. Rift zone reorganization induced by mass wasting is likely more common than currently recognized.
Two-Dimensional Free Energy Surfaces for Electron Transfer Reactions in Solution
Directory of Open Access Journals (Sweden)
Shigeo Murata
2008-01-01
Full Text Available Change in intermolecular distance between electron donor (D and acceptor (A can induce intermolecular electron transfer (ET even in nonpolar solvent, where solvent orientational polarization is absent. This was shown by making simple calculations of the energies of the initial and final states of ET. In the case of polar solvent, the free energies are functions of both D-A distance and solvent orientational polarization. On the basis of 2-dimensional free energy surfaces, the relation of Marcus ET and exciplex formation is discussed. The transient effect in fluorescence quenching was measured for several D-A pairs in a nonpolar solvent. The results were analyzed by assuming a distance dependence of the ET rate that is consistent with the above model.
Czech Academy of Sciences Publication Activity Database
Chocholoušová, Jana; Feig, M.
2006-01-01
Roč. 110, č. 34 (2006), s. 17240-17251 ISSN 1520-6106 Keywords : implicit solvent * explicit solvent * protein DNA complex Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.115, year: 2006
Lipid reorganization induced by Shiga toxin clustering on planar membranes.
Directory of Open Access Journals (Sweden)
Barbara Windschiegl
Full Text Available The homopentameric B-subunit of bacterial protein Shiga toxin (STxB binds to the glycolipid Gb(3 in plasma membranes, which is the initial step for entering cells by a clathrin-independent mechanism. It has been suggested that protein clustering and lipid reorganization determine toxin uptake into cells. Here, we elucidated the molecular requirements for STxB induced Gb(3 clustering and for the proposed lipid reorganization in planar membranes. The influence of binding site III of the B-subunit as well as the Gb(3 lipid structure was investigated by means of high resolution methods such as fluorescence and scanning force microscopy. STxB was found to form protein clusters on homogenous 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC/cholesterol/Gb(3 (65:30:5 bilayers. In contrast, membranes composed of DOPC/cholesterol/sphingomyelin/Gb(3 (40:35:20:5 phase separate into a liquid ordered and liquid disordered phase. Dependent on the fatty acid composition of Gb(3, STxB-Gb(3 complexes organize within the liquid ordered phase upon protein binding. Our findings suggest that STxB is capable of forming a new membrane phase that is characterized by lipid compaction. The significance of this finding is discussed in the context of Shiga toxin-induced formation of endocytic membrane invaginations.
Melting temperature evolution of non-reorganized crystals. Poly(3-hydroxybutyrate)
International Nuclear Information System (INIS)
Righetti, Maria Cristina; Di Lorenzo, Maria Laura
2011-01-01
In the present study the correlation between the melting behaviour of poly(3-hydroxybutyrate) (PHB) original, non-reorganized crystals and the crystallinity increase during isothermal crystallization is presented and discussed. Since the reorganization processes modify the melting curve of original crystals, it is necessary to prevent and hinder all the processes that influence and increase the lamellar thickness. PHB exhibits melting/recrystallization on heating, the occurring of lamellar thickening in the solid state being excluded. The first step of the study was the identification of the scanning rate which inhibits PHB recrystallization at sufficiently high T c . For the extrapolated onset and peak temperatures of the main melting endotherm, which is connected to fusion of dominant lamellae, a double dependence on the crystallization time was found. The crystallization time at which T onset and T peak change their trends was found to correspond to the spherulite impingement time, so that the two different dependencies were put in relation with primary and secondary crystallizations respectively. The increase of both T onset and T peak at high crystallization times after spherulite impingement was considered an effect due to crystal superheating and an indication of a stabilization process of the crystalline phase. Such stabilization, which produces an increase of the melting temperature, is probably connected with the volume filling that occurs after spherulite impingement.
Biomolecular-solvent stereodynamic coupling probed by deuteration
International Nuclear Information System (INIS)
Fornili, S.L.; Leone, M.; Madonia, F.; Migliore, M.; Palma-Vittorelli, M.B.; Palma, M.U.; San Biagio, P.L.
1983-01-01
Thermodynamic interpretation of experiments with isotopically perturbed solvent supports the view that solvent stereodynamics is directly relevant to thermodynamic stability of biomolecules. According with the current understanding of the structure of the aqueous solvent, in any stereodynamic configuration of the latter, connectivity pathways are identifiable for their topologic and order properties. Perturbing the solvent by isotopic substitution or, e.g., by addition of co-solvents, can therefore be viewed as reinforcing or otherwise perturbing these topologic structures. This microscopic model readily visualizes thermodynamic interpretation. In conclusion, the topologic stereodynamic structures of connectivity pathways in the solvent, as modified by interaction with solutes, acquire a specific thermodynamic and biological significance, and the problem of thermodynamic and functional stability of biomolecules is seen in its full pertinent phase space
International Nuclear Information System (INIS)
Anon.
1991-01-01
This bill would maintain a competitive, financially strong, and secure uranium enrichment capability in the US by reorganizing the uranium enrichment enterprise. The bill amends the Atomic Energy Act of 1954 by establishing the United States Uranium Enrichment Corporation. This bill describes general provisions; the establishment of the corporation; powers and duties of the corporation; organization, finance, and management; licensing, taxation, and miscellaneous provisions; decontamination, decommissioning, and remedial action
26 CFR 1.368-1 - Purpose and scope of exception of reorganization exchanges.
2010-04-01
... target corporation's (T's) historic business or use a significant portion of T's historic business assets.... However, all other facts and circumstances, such as the net fair market value of those assets, will be... interests in the target corporation be preserved in the reorganization. A proprietary interest in the target...
International Nuclear Information System (INIS)
AL-Aqmar, Dalal M.; Abdelkader, H.I.; Abou Kana, Maram T.H.
2015-01-01
Laser dye pyrromethene-597 was dissolved with different concentrations in three types of ionic liquids (ILs): 1-Butyl-3-methylimidazolium chloride (BMIM Cl), 1-butyl-3-methylimidazolium tetrachloroaluminate (BMIM AlCl 4 ) and 1-butyl-3-methylimidazolium tetrafluoro-borate (BMIM BF 4 ) in addition to ethanol as reference solvent. This paper investigates optical spectra and some photo-physical parameters of PM-597 in BMIM Cl, BMIM AlCl 4 , BMIM BF 4 and ethanol. These parameters are absorption and emission cross sections, fluorescence lifetime and quantum yield. The amplified spontaneous emission (ASE) was studied using the second harmonic Nd-YAG laser of 532 nm. Also, the gain and energy conversion efficiencies were investigated. Relatively high efficiency was obtained with good photostability in case of PM-597 in BMIM BF 4 that was a decrease to ~90% of the initial amplified spontaneous emission. This output energy was observed after pumping by 75,000 shots at a relatively high repetition rate of 10 Hz and pumping energy of 37 mJ. The composition and properties of the matrix of ILs were found to lead to optimize the laser performance and photostability of the investigated laser dye. In this study, we considered ionic liquids as the environmentally benign green solvents in place of volatile toxic organic solvents. - Highlights: • Pyrromethen-597 as laser dye was dissolved in three types of ionic liquids (ILs): BMIM Cl, BMIM AlCl 4 and BMIM BF 4 as benign green-solvent in addition to ethanol as reference solvent. • Important spectroscopic properties of PM-597 dye such as quantum yield, fluorescence lifetime, radiative and nonradiative rate, transition dipole moment, attenuation length and oscillator strength were affected by changing the host material. • The dye laser gain, quantum yield, peak intensity of ASE and photostability were found to be better in BMIM BF 4 than in BMIM Cl and in ethanol. • ILs may be used as ideal hosts for dye laser systems to
International Nuclear Information System (INIS)
Kireev, A.A.; Pak, T.G.; Bezuglyj, V.D.
1998-01-01
The KClO 4 , RbClO 4 , CsClO 4 , (CH 3 ) 4 NClO 4 , (C 2 H 5 ) 4 NClO 4 solubility in water and water-acetone, water-methylethylketone mixtures is determined through the method of isothermal saturation at 298.15 K. Dissociation constants of alkali metals perchlorates in acetone and its 90% mixtures (by volume) are determined conductometrically. Solubility products and standard energies of the Gibbs transfer of the studied electrolytes from water into water-acetone and water-methylethylketone solvents. It is established that the Gibbs standard energies of Na + , K + , Rb + and Cs + cations transfer from water to water-ketone solvents are close to each other. It is shown that the effect of acetone and methylethylketone on solvation of the studied electrolytes is practically similar
Structural transition of a homopolymer in solvents mixture
International Nuclear Information System (INIS)
Guettari, Moez; Aschi, Adel; Gomati, Riadh; Gharbi, Abdelhafidh
2008-01-01
The present work is aimed at studying the thermodynamic behaviour of a polymer in solvents mixture. Dynamic light scattering is used to measure the hydrodynamic radius of polyvinylpyrrolidone (M w = 360,000 g/mol), in water/methanol solvents mixture, versus the mixed solvents composition at 25 deg. C. Then, we show that the polymer conformation adopts the Coil-Globule-Coil structure when the methanol molar fraction X A is varied. This transition is attributed to solvent quality change which result from water and methanol complex formation. The polymer contraction rate calculated for each composition takes its maximum value at X A = 0.17. Hildebrand theory assuming the solvents mixture as an equivalent solvent was used to analyze the change in mixed solvents quality. These changes can be attributed to dispersive forces in solvents mixture
Detection of Brain Reorganization in Pediatric Multiple Sclerosis Using Functional MRI
2015-10-01
including the Wechsler Intelligence Scale for Children (WISC-IV) for verbal and non-verbal intelligence; the Boston Naming Test , which evaluates a...demonstrated congruency between fMRI mappings and patient performance; 2) testing of the fMRI methods we developed for use in POMS patients was carried out...adaptive functional reorganization as a way to explain how some early-stage MS patients are able to perform well in clinical cognitive testing
PC-SAFT modeling of CO2 solubilities in hydrophobic deep eutectic solvents
Dietz, C.H.J.T.; van Osch, D.J.G.P.; Kroon, M.C.; Sadowski, G.; van Sint Annaland, M.; Gallucci, F.; Zubeir, L.F.; Held, C.
2017-01-01
The PC-SAFT 'pseudo-pure' approach was used for the modeling of CO2 solubilities in various hydrophobic deep eutectic solvents (DESs) for the first time. Only liquid density data were used to obtain the segment number, the temperature-independent segment diameter and the dispersion-energy parameter,
Demonstration of advanced APBS solvent at TNO's CO2 capture pilot plant
Bumb, P.; Kumar, R.; Khakharia, P.M.; Goetheer, E.L.V.
2014-01-01
The company Carbon Clean Solutions (CCS) has developed a variety of energy efficient solvents and processes such as PCCMax, which aim to reduce the overall operating and capital cost of CO2 capture. Highly successful R&D in collaboration with TNO, considering aspects from fundamental properties such
Ministry of Industry and Energy - Regulatory Decree No. 7/93 of 19 March
International Nuclear Information System (INIS)
1993-01-01
This Decree reorganizes the General Directorate for Energy within the Ministry of Industry and Energy. Its services include a Nuclear Energy Division which is responsible for keeping under review the technical and economic tendencies in the development of fuel and equipment for nuclear power plants and the problems in the field of radioactive waste management. (NEA)
Stability studies of colloidal silica dispersions in binary solvent mixtures
International Nuclear Information System (INIS)
Bean, Keith Howard
1997-01-01
A series of monodispersed colloidal silica dispersions, of varying radii, has been prepared. These particles are hydrophilic in nature due to the presence of surface silanol groups. Some of the particles have been rendered hydrophobic by terminally grafting n-alkyl (C 18 ) chains to the surface. The stability of dispersions of these various particles has been studied in binary mixtures of liquids, namely (i) ethanol and cyclohexane, and (ii) benzene and n-heptane. The ethanol - cyclohexane systems have been studied using a variety of techniques. Adsorption excess isotherms have been established and electrophoretic mobility measurements have been made. The predicted stability of the dispersions from D.V.L.O. calculations is compared to the observed stability. The hydrophilic silica particles behave as predicted by the calculations, with the zeta potential decreasing and the van der Waals attraction increasing with increasing cyclohexane concentration. The hydrophobic particles behave differently than expected, and the stability as a function of solvent mixture composition does not show a uniform trend. The effect of varying the coverage of C 18 chains on the surface and the effect of trace water in the systems has also been investigated. Organophilic silica dispersions in benzene - n-heptane solvent mixtures show weak aggregation and phase separation into a diffuse 'gas-like' phase and a more concentrated 'liquid-like' phase, analogous to molecular condensation processes. Calculations of the van der Waals potential as a function of solvent mixture composition show good agreement with the observed stability. Determination of the number of particles in each phase at equilibrium allows the energy of flocculation to be determined using a simple thermodynamic relationship. Finally, the addition of an AB block copolymer to organophilic silica particles in benzene n-heptane solvent mixtures has been shown to have a marked effect on the dispersion stability. This stability
Aminosilicone solvent recovery methods and systems
Spiry, Irina Pavlovna; Perry, Robert James; Wood, Benjamin Rue; Singh, Surinder Prabhjot; Farnum, Rachel Lizabeth; Genovese, Sarah Elizabeth
2018-02-13
The present invention is directed to aminosilicone solvent recovery methods and systems. The methods and systems disclosed herein may be used to recover aminosilicone solvent from a carbon dioxide containing vapor stream, for example, a vapor stream that leaves an aminosilicone solvent desorber apparatus. The methods and systems of the invention utilize a first condensation process at a temperature from about 80.degree. C. to about 150.degree. C. and a second condensation process at a temperature from about 5.degree. C. to about 75.degree. C. The first condensation process yields recovered aminosilicone solvent. The second condensation process yields water.
Current trend of atomic energy development in Japan - 2
International Nuclear Information System (INIS)
Cho, M.; Yang, M. H.; Yun, S. W.
1999-01-01
The atomic energy power generation is recognized to be important to solve the problems of the competitive relations among the Asian developing countries due to the increasing dependency on the crude oil produced in the Middle East and the insecurity of transport route of the oil. The reorganization and inauguration of JNC(former PNC) has been carried out for the development of liquid metal reactor and related fuel cycle technology as the national development project to prevent the global green house effect and to continue the economic development. The construction of light water reactor, the utilization of plutonium in light water reactor and the enrichment and reprocessing of spent fuel of light water reactor are classified as proven technologies which will be covered by the industry. The government will lead to the environment favorable for introduction of the atomic energy and will monitor the situation. The specifics of atomic energy development project and the development system for the 21th century will be contained in the long term atomic energy development plan which will be completed by 2000 and the reorganization operation has been initiated. (author). 41 refs., 5 tabs., 30 figs
Efficient Regeneration of Physical and Chemical Solvents for CO2 Capture
Energy Technology Data Exchange (ETDEWEB)
Tande, Brian [Univ. of North Dakota, Grand Forks, ND (United States); Seames, Wayne [Univ. of North Dakota, Grand Forks, ND (United States); Benson, Steve [Univ. of North Dakota, Grand Forks, ND (United States)
2013-12-01
The objective of this project was to evaluate the use of composite polymer membranes and porous membrane contactors to regenerate physical and chemical solvents for capture of carbon dioxide (CO2) from synthesis gas or flue gas, with the goal of improving the energy efficiency of carbon capture. Both a chemical solvent (typical for a post-combustion capture of CO2 from flue gas) and a physical solvent (typical for pre- combustion capture of CO2 from syngas) were evaluated using two bench-scale test systems constructed for this project. For chemical solvents, polytetrafluoroethylene and polypropylene membranes were found to be able to strip CO2 from a monoethanolamine (MEA) solution with high selectivity without significant degradation of the material. As expected, the regeneration temperature was the most significant parameter affecting the CO2 flux through the membrane. Pore size was also found to be important, as pores larger than 5 microns lead to excessive pore wetting. For physical solvents, polydimethyl-siloxane (PDMS)-based membranes were found to have a higher CO2 permeability than polyvinylalcohol (PVOH) based membranes, while also minimizing solvent loss. Overall, however, the recovery of CO2 in these systems is low – less than 2% for both chemical and physical solvents – primarily due to the small surface area of the membrane test apparatus. To obtain the higher regeneration rates needed for this application, a much larger surface area would be needed. Further experiments using, for example, a hollow fiber membrane module could determine if this process could be commercially viable.
Work ability score of solvent-exposed workers.
Furu, Heidi; Sainio, Markku; Hyvärinen, Hanna-Kaisa; Kaukiainen, Ari
2018-03-28
Occupational chronic solvent encephalopathy (CSE), characterized by neurocognitive dysfunction, often leads to early retirement. However, only the more severe cases are diagnosed with CSE, and little is known about the work ability of solvent-exposed workers in general. The aim was to study memory and concentration symptoms, work ability and the effect of both solvent-related and non-occupational factors on work ability, in an actively working solvent-exposed population. A questionnaire on exposure and health was sent to 3640 workers in four solvent-exposed fields, i.e. painters and floor-layers, boat builders, printers, and metal workers. The total number of responses was 1730. We determined the work ability score (WAS), a single question item of the Work Ability Index, and studied solvent exposure, demographic factors, Euroquest memory and concentration symptoms, chronic diseases, and employment status using univariate and multivariate analyses. The findings were compared to those of a corresponding national blue-collar reference population (n = 221), and a small cohort of workers with CSE (n = 18). The proportion of workers with memory and concentration symptoms was significantly associated with solvent exposure. The WAS of solvent-exposed workers was lower than that of the national blue-collar reference group, and the difference was significant in the oldest age group (those aged over 60). Solvent-exposed worker's WAS were higher than those of workers diagnosed with CSE. The WAS were lowest among painters and floor-layers, followed by metal workers and printers, and highest among boat builders. The strongest explanatory factors for poor work ability were the number of chronic diseases, age and employment status. Solvent exposure was a weak independent risk factor for reduced WAS, comparable to a level of high alcohol consumption. Even if memory and concentration symptoms were associated with higher solvent exposure, the effect of solvents on self
Energies and raw material. Annual report; Energies et matieres premieres. Rapport annuel
Energy Technology Data Exchange (ETDEWEB)
NONE
1999-07-01
The annual report of the french General Direction of the Energy and the Raw Material (DGEMP) deals with the energy policy. The following subjects are analysed: the french program of fight against the global warming; the biogas; the radioactive wastes management program; the french nuclear industry re-organization; Tchernobyl; the electric power and gas public service; the risk prevention concerning the electric power production; the international Gaz De France protocol; the closing of the Ales mine; the cooperation ELF and TOTAL; the french para-petroleum industry; the raw material prices; the french mining situation; the french energy policy audit by the AIE; the energy accidents of december. The DGEMP organization chart with contacts and the publications are also included. (A.L.B.)
Large-Scale Functional Brain Network Reorganization During Taoist Meditation.
Jao, Tun; Li, Chia-Wei; Vértes, Petra E; Wu, Changwei Wesley; Achard, Sophie; Hsieh, Chao-Hsien; Liou, Chien-Hui; Chen, Jyh-Horng; Bullmore, Edward T
2016-02-01
Meditation induces a distinct and reversible mental state that provides insights into brain correlates of consciousness. We explored brain network changes related to meditation by graph theoretical analysis of resting-state functional magnetic resonance imaging data. Eighteen Taoist meditators with varying levels of expertise were scanned using a within-subjects counterbalanced design during resting and meditation states. State-related differences in network topology were measured globally and at the level of individual nodes and edges. Although measures of global network topology, such as small-worldness, were unchanged, meditation was characterized by an extensive and expertise-dependent reorganization of the hubs (highly connected nodes) and edges (functional connections). Areas of sensory cortex, especially the bilateral primary visual and auditory cortices, and the bilateral temporopolar areas, which had the highest degree (or connectivity) during the resting state, showed the biggest decrease during meditation. Conversely, bilateral thalamus and components of the default mode network, mainly the bilateral precuneus and posterior cingulate cortex, had low degree in the resting state but increased degree during meditation. Additionally, these changes in nodal degree were accompanied by reorganization of anatomical orientation of the edges. During meditation, long-distance longitudinal (antero-posterior) edges increased proportionally, whereas orthogonal long-distance transverse (right-left) edges connecting bilaterally homologous cortices decreased. Our findings suggest that transient changes in consciousness associated with meditation introduce convergent changes in the topological and spatial properties of brain functional networks, and the anatomical pattern of integration might be as important as the global level of integration when considering the network basis for human consciousness.
Structural transition of a homopolymer in solvents mixture
Energy Technology Data Exchange (ETDEWEB)
Guettari, Moez [Laboratoire de Physique de la Matiere Molle, Faculte des Sciences de Tunis, Campus Universitaire, 2092 Tunisia (Tunisia)], E-mail: gtarimoez@yahoo.fr; Aschi, Adel; Gomati, Riadh; Gharbi, Abdelhafidh [Laboratoire de Physique de la Matiere Molle, Faculte des Sciences de Tunis, Campus Universitaire, 2092 Tunisia (Tunisia)
2008-07-01
The present work is aimed at studying the thermodynamic behaviour of a polymer in solvents mixture. Dynamic light scattering is used to measure the hydrodynamic radius of polyvinylpyrrolidone (M{sub w} = 360,000 g/mol), in water/methanol solvents mixture, versus the mixed solvents composition at 25 deg. C. Then, we show that the polymer conformation adopts the Coil-Globule-Coil structure when the methanol molar fraction X{sub A} is varied. This transition is attributed to solvent quality change which result from water and methanol complex formation. The polymer contraction rate calculated for each composition takes its maximum value at X{sub A} = 0.17. Hildebrand theory assuming the solvents mixture as an equivalent solvent was used to analyze the change in mixed solvents quality. These changes can be attributed to dispersive forces in solvents mixture.
Stowe, LA; Go, KG; Pruim, J; den Dunnen, W; Meiners, LC; Paans, AMJ
2000-01-01
We investigated whether left-hemisphere arachnoid cysts lead to reorganization of the language function using PET. A group analysis demonstrated that patients showed no more right-hemisphere activation than a matched control group. Several patients had clear language localizations in the left
Yepes, Diana; Seidel, Robert; Winter, Bernd; Blumberger, Jochen; Jaque, Pablo
2014-06-19
Photoelectron spectroscopy measurements and density functional calculations are combined to determine the lowest electron binding energies of first-row transition-metal aqua ions, titanium through copper, with 3d(1) through 3d(9) electronic configurations, in their most common oxidation states. Vertical ionization energies are found to oscillate considerably between 6.76 and 9.65 eV for the dications and between 7.05 and 10.28 eV for the respective trivalent cations. The metal cations are modeled as [M(H2O)n](q+) clusters (q = 2, 3, and 4; n = 6 and 18) surrounded by continuum solvent. The performance of 10 exchange-correlation functionals, two GGAs, three MGGAs, two HGGAs and three HMGGAs, combined with the MDF10(ECP)/6-31+G(d,p) basis set is assessed for 11 M-O bond distances, 10 vertical ionization energies, 6 adiabatic ionization energies, and the associated reorganization free energies. We find that for divalent cations the HGGA and HMGGA functionals in combination with the 18 water model show the best agreement with experimental vertical ionization energies and geometries; for trivalent ions, the MGGA functionals perform best. The corresponding reorganization free energies (λo) of the oxidized ions are significantly underestimated with all DFT functionals and cluster models. This indicates that the structural reorganization of the solvation shell upon ionization is not adequately accounted for by the simple solvation models used, emphasizing the importance of extended sampling of thermally accessible solvation structures for an accurate computation of this quantity. The photoelectron spectroscopy measurements reported herein provide a comprehensive set of transition-metal redox energetic quantities for future electronic structure benchmarks.
Pappas, S. P.; Hsiao, Y. C.; Hill, L. W.
1973-01-01
Spore recovery form cured silicone potting compounds using amine solvents to degrade the cured polymers was investigated. A complete list of solvents and a description of the effect of each on two different silicone polymers is provided.
Solvent-vapor-assisted imprint lithography
Voicu, Nicoleta E.; Ludwigs, Sabine; Crossland, Edward J. W.; Andrew, Piers; Steiner, Ullrich
2007-01-01
Sub-micrometer features are replicated into high-molecular-weight polymer resists by using solvent-assisted nanoimprint lithography (see figure). By swelling the polymer in a controlled solvent-vapor atmosphere, millibar pressures and ambient temperatures are sufficient to achieve high-fidelity
International Nuclear Information System (INIS)
Loefstroem-Engdahl, Elin; Aneheim, Emma; Ekberg, Christian; Foreman, Mark; Skarnemark, Gunnar
2010-01-01
The fact that the choice of organic diluent is important for a solvent extraction process goes without saying. Several factors, such as e.g. price, flash point, viscosity, polarity etc. each have their place in the planning of a solvent extraction system. This high number of variables makes the lack of compilations concerning diluent effects to an interesting topic. Often the interest for the research concerning a specific extraction system focuses on the extractant used and the complexes built up during an extraction. The diluents used are often classical ones, even if it has been shown that choice of diluent can affect extraction as well as separation in an extraction system. An attempt to point out important steps in the understanding of diluent effects in solvent extraction is here presented. This large field is, of course, not summarized in this article, but an attempt is made to present important steps in the understanding of diluents effects in solvent extraction. Trying to make the information concerning diluent effects and applications more easily accessible this review offers a selected summarizing of literature concerning diluents effects in solvent extraction. (authors)
Butler, Corwin R; Boychuk, Jeffery A; Smith, Bret N
2017-01-01
Following traumatic brain injury (TBI), treatment with rapamycin suppresses mammalian (mechanistic) target of rapamycin (mTOR) activity and specific components of hippocampal synaptic reorganization associated with altered cortical excitability and seizure susceptibility. Reemergence of seizures after cessation of rapamycin treatment suggests, however, an incomplete suppression of epileptogenesis. Hilar inhibitory interneurons regulate dentate granule cell (DGC) activity, and de novo synaptic input from both DGCs and CA3 pyramidal cells after TBI increases their excitability but effects of rapamycin treatment on the injury-induced plasticity of interneurons is only partially described. Using transgenic mice in which enhanced green fluorescent protein (eGFP) is expressed in the somatostatinergic subset of hilar inhibitory interneurons, we tested the effect of daily systemic rapamycin treatment (3 mg/kg) on the excitability of hilar inhibitory interneurons after controlled cortical impact (CCI)-induced focal brain injury. Rapamycin treatment reduced, but did not normalize, the injury-induced increase in excitability of surviving eGFP+ hilar interneurons. The injury-induced increase in response to selective glutamate photostimulation of DGCs was reduced to normal levels after mTOR inhibition, but the postinjury increase in synaptic excitation arising from CA3 pyramidal cell activity was unaffected by rapamycin treatment. The incomplete suppression of synaptic reorganization in inhibitory circuits after brain injury could contribute to hippocampal hyperexcitability and the eventual reemergence of the epileptogenic process upon cessation of mTOR inhibition. Further, the cell-selective effect of mTOR inhibition on synaptic reorganization after CCI suggests possible mechanisms by which rapamycin treatment modifies epileptogenesis in some models but not others.
Solvent extraction studies of RERTR silicide fuels
International Nuclear Information System (INIS)
Gouge, Anthony P.
1983-01-01
Uranium silicide fuels, which are candidate RERTR fuel compositions, may require special considerations in solvent extraction reprocessing. Since Savannah River Plant may be reprocessing RERTR fuels as early as 1985, studies have been conducted at Savannah River Laboratory to demonstrate the solvent extraction behavior of this fuel. Results of solvent extraction studies with both unirradiated and irradiated fuel are presented along with the preliminary RERTR solvent extraction reprocessing flow sheet for Savannah River Plant. (author)
Canyon solvent cleaning with activated alumina
International Nuclear Information System (INIS)
Reif, D.J.
1987-01-01
This paper presents recent work at SRL concerning the cleaning of solvent extraction solvent used at SRP. The paper explains why we undertook the work, and some laboratory studies on two approaches to solvent cleaning, namely extended carbonate washing and use of solid adsorbents. The paper then discusses scale-up of the preferred method and the results of the full-scale cleaning. 19 figs
Energy Technology Data Exchange (ETDEWEB)
Peters, T. B. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)
2017-08-01
An Extraction, Scrub, and Strip (ESS) test was performed on a sample of Salt Waste Processing Facility (SWPF) Caustic-Side Solvent Extraction (CSSX) solvent and salt simulant to determine cesium distribution ratios (D(Cs)), and cesium concentration in the strip effluent (SE) and decontaminated salt solution (DSS) streams; this data will be used by Parsons to help determine if the solvent is qualified for use at the SWPF. The ESS test showed acceptable performance of the solvent for extraction, scrub, and strip operations. The extraction D(Cs) measured 12.9, exceeding the required value of 8. This value is consistent with results from previous ESS tests using similar solvent formulations. Similarly, scrub and strip cesium distribution ratios fell within acceptable ranges.
Czoty, P W; Gould, R W; Gage, H D; Nader, M A
2017-09-01
Studies have demonstrated that brain dopamine D2/D3 receptors (D2/D3R) and the reinforcing effects of cocaine can be influenced by a monkey's position in the social dominance hierarchy. In this study, we manipulated the social ranks of monkeys by reorganizing social groups and assessed effects on D2/D3R availability and cocaine self-administration. Male cynomolgus monkeys (N = 12) had been trained to self-administer cocaine under a concurrent cocaine-food reinforcement schedule. Previously, PET measures of D2/D3R availability in the caudate nucleus and putamen had been obtained with [ 18 F]fluoroclebopride during cocaine abstinence, while monkeys lived in stable social groups of four monkeys/pen. For this study, monkeys were reorganized into groups that consisted of (1) four previously dominant, (2) four previously subordinate, and (3) a mix of previously dominant and subordinate monkeys. After 3 months, D2/D3R availability was redetermined and cocaine self-administration was reexamined. D2/D3R availability significantly increased after reorganization in monkeys who were formerly subordinate, with the greatest increases observed in those that became dominant. No consistent changes in D2/D3R availability were observed in formerly dominant monkeys. Cocaine self-administration did not vary according to rank after reorganization of social groups. However, when compared to their previous cocaine self-administration data, the potency of cocaine as a reinforcer decreased in 9 of 11 monkeys. These results indicate that changing the social conditions can alter D2/D3R availability in subordinate monkeys in a manner suggestive of environmental enrichment. In most monkeys, social reorganization shifted the cocaine dose-response curve to the right, also consistent with environmental enrichment.
13 CFR 108.470 - SBA approval of merger, consolidation, or reorganization of NMVC Company.
2010-01-01
... BUSINESS ADMINISTRATION NEW MARKETS VENTURE CAPITAL (âNMVCâ) PROGRAM Changes in Ownership, Structure, or Control Change in Structure of Nmvc Company § 108.470 SBA approval of merger, consolidation, or reorganization of NMVC Company. You may not merge, consolidate, change form of organization (corporation or...
Influence of solvents in the preparation of cobalt sulfide for supercapacitors
Srinivasa Rao, S.; Punnoose, Dinah; Venkata Tulasivarma, Chebrolu; Gopi, Chandu V. V. M.; Prabakar, Kandasamy; Kim, Hee-Je
2017-01-01
In this study, cobalt sulfide (CoS) electrodes are synthesized using various solvents such as water, ethanol and a combination of the two via a facile chemical bath deposition method on Ni foam. The crystalline nature, chemical states and surface morphology of the prepared CoS nanoparticles are characterized using X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy and transition electron microscopy. The electrochemical properties of CoS electrodes are also evaluated using cyclic voltammetry, galvanostatic charge–discharge and electrochemical impedance spectroscopy. When used as an electrode for a supercapacitor, CoS prepared with ethanol as a solvent exhibits a capacitance of 41.36 F g−1 at 1.5 A g−1, which is significantly better than that prepared using water and water/ethanol-based solvents (31.66 and 18.94 F g−1 at 1.5 A g−1, respectively). This superior capacitance is attributed to the ideal surface morphology of the solvent, which allows for easy diffusion of electrolyte ions into the inner region of the electrode. High electrical conduction enables a high rate capability. These results suggest that CoS nanoparticles are highly promising for energy storage applications as well as photocatalysis, electrocatalysis, water splitting and solar cells, among others. These results show that CoS is a promising positive electrode material for practical supercapacitors. PMID:28989753
Influence of solvents in the preparation of cobalt sulfide for supercapacitors
Anil Kumar, Yedluri; Srinivasa Rao, S.; Punnoose, Dinah; Venkata Tulasivarma, Chebrolu; Gopi, Chandu V. V. M.; Prabakar, Kandasamy; Kim, Hee-Je
2017-09-01
In this study, cobalt sulfide (CoS) electrodes are synthesized using various solvents such as water, ethanol and a combination of the two via a facile chemical bath deposition method on Ni foam. The crystalline nature, chemical states and surface morphology of the prepared CoS nanoparticles are characterized using X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy and transition electron microscopy. The electrochemical properties of CoS electrodes are also evaluated using cyclic voltammetry, galvanostatic charge-discharge and electrochemical impedance spectroscopy. When used as an electrode for a supercapacitor, CoS prepared with ethanol as a solvent exhibits a capacitance of 41.36 F g-1 at 1.5 A g-1, which is significantly better than that prepared using water and water/ethanol-based solvents (31.66 and 18.94 F g-1 at 1.5 A g-1, respectively). This superior capacitance is attributed to the ideal surface morphology of the solvent, which allows for easy diffusion of electrolyte ions into the inner region of the electrode. High electrical conduction enables a high rate capability. These results suggest that CoS nanoparticles are highly promising for energy storage applications as well as photocatalysis, electrocatalysis, water splitting and solar cells, among others. These results show that CoS is a promising positive electrode material for practical supercapacitors.
Dual Alkali Solvent System for CO2 Capture from Flue Gas.
Li, Yang; Wang, H Paul; Liao, Chang-Yu; Zhao, Xinglei; Hsiung, Tung-Li; Liu, Shou-Heng; Chang, Shih-Ger
2017-08-01
A novel two-aqueous-phase CO 2 capture system, namely the dual alkali solvent (DAS) system, has been developed. Unlike traditional solvent-based CO 2 capture systems in which the same solvent is used for both CO 2 absorption and stripping, the solvent of the DAS system consists of two aqueous phases. The upper phase, which contains an organic alkali 1-(2-hydroxyethyl) piperazine (HEP), is used for CO 2 absorption. The lower phase, which consists of a mixture of K 2 CO 3 /KHCO 3 aqueous solution and KHCO 3 precipitate, is used for CO 2 stripping. Only a certain kind of amine (such as HEP) is able to ensure the phase separation, satisfactory absorption efficiency, effective CO 2 transfer from the upper phase to the lower phase, and regeneration of the upper phase. In the meantime, due to the presence of K 2 CO 3 /KHCO 3 in the lower phase, HEP in the upper phase is capable of being regenerated from its sulfite/sulfate heat stable salt, which enables the simultaneous absorption of CO 2 and SO 2 /SO 3 from the flue gas. Preliminary experiments and simulations indicate that the implementation of the DAS system can lead to 24.0% stripping energy savings compared to the Econamine process, without significantly lowering the CO 2 absorption efficiency (∼90%).
Hazardous solvent substitution
International Nuclear Information System (INIS)
Twitchell, K.E.
1995-01-01
Eliminating hazardous solvents is good for the environment, worker safety, and the bottom line. However, even though we are motivated to find replacements, the big question is 'What can we use as replacements for hazardous solvents?'You, too, can find replacements for your hazardous solvents. All you have to do is search for them. Search through the vendor literature of hundreds of companies with thousands of products. Ponder the associated material safety data sheets, assuming of course that you can obtain them and, having obtained them, that you can read them. You will want to search the trade magazines and other sources for product reviews. You will want to talk to users about how well the product actually works. You may also want to check US Environmental Protection Agency (EPA) and other government reports for toxicity and other safety information. And, of course, you will want to compare the product's constituent chemicals with the many hazardous constituency lists to ensure the safe and legal use of the product in your workplace
International Nuclear Information System (INIS)
Schwerdtfeger, Christine A.; Soudackov, Alexander V.; Hammes-Schiffer, Sharon
2014-01-01
The development of efficient theoretical methods for describing electron transfer (ET) reactions in condensed phases is important for a variety of chemical and biological applications. Previously, dynamical dielectric continuum theory was used to derive Langevin equations for a single collective solvent coordinate describing ET in a polar solvent. In this theory, the parameters are directly related to the physical properties of the system and can be determined from experimental data or explicit molecular dynamics simulations. Herein, we combine these Langevin equations with surface hopping nonadiabatic dynamics methods to calculate the rate constants for thermal ET reactions in polar solvents for a wide range of electronic couplings and reaction free energies. Comparison of explicit and implicit solvent calculations illustrates that the mapping from explicit to implicit solvent models is valid even for solvents exhibiting complex relaxation behavior with multiple relaxation time scales and a short-time inertial response. The rate constants calculated for implicit solvent models with a single solvent relaxation time scale corresponding to water, acetonitrile, and methanol agree well with analytical theories in the Golden rule and solvent-controlled regimes, as well as in the intermediate regime. The implicit solvent models with two relaxation time scales are in qualitative agreement with the analytical theories but quantitatively overestimate the rate constants compared to these theories. Analysis of these simulations elucidates the importance of multiple relaxation time scales and the inertial component of the solvent response, as well as potential shortcomings of the analytical theories based on single time scale solvent relaxation models. This implicit solvent approach will enable the simulation of a wide range of ET reactions via the stochastic dynamics of a single collective solvent coordinate with parameters that are relevant to experimentally accessible
Measurement and correlation of the solubility of 2,3,4,5-tetrabromothiophene in different solvents
International Nuclear Information System (INIS)
Wang, Kai; Hu, Yonghong; Yang, Wenge; Guo, Song; Shi, Ying
2012-01-01
Highlights: ► The solubility of tetrabromothiophene in different solvents was investigated. ► The modified Apelblat equation was more accurate than the van’t Hoff equation and the λh equation. ► Ethyl acetate showed the potential as a better recrystallization solvent to replace trichloromethane. ► The solution process in the selected solvents was endothermic and nonspontaneous. - Abstract: The solubility of 2,3,4,5-tetrabromothiophene were measured in methanol, ethanol, propan-1-ol, butan-1-ol, toluene, ethyl formate, ethyl acetate, trichloromethane and oxolane within the temperature range between 278.05 K and 325.15 K under atmospheric pressure by gravimetric method. The solubility of 2,3,4,5-tetrabromothiophene in those selected solvents increased with increasing temperature. The solubility data were correlated with the van’t Hoff equation, the modified Apelblat equation and the λh equation. The thermodynamic properties of the solution process, including the Gibbs energy, enthalpy, and entropy were calculated by the van’t Hoff analysis and the Gibbs equation. The experimental results showed that ethyl acetate had the potential as a better solvent in the re-crystallization process of 2,3,4,5-tetrabromothiophene.
Directory of Open Access Journals (Sweden)
Roser eSala-Llonch
2012-06-01
Full Text Available In recent years, several theories have been proposed in attempts to identify the neural mechanisms underlying successful cognitive aging. Old subjects show increased neural activity during the performance of tasks, mainly in prefrontal areas, which is interpreted as a compensatory mechanism linked to functional brain efficiency. Moreover, resting-state studies have concluded that elders show disconnection or disruption of large-scale functional networks. We used functional MRI during resting-state and a verbal n-back task with different levels of memory load in a cohort of young and old healthy adults to identify patterns of networks associated with working memory and brain default mode. We found that the disruption of resting-state networks in the elderly coexists with task-related overactivations of certain brain areas and with reorganizations within these functional networks. Moreover, elders who were able to activate additional areas and to recruit a more bilateral frontal pattern within the task-related network achieved successful performance on the task. We concluded that the balanced and plastic reorganization of brain networks underlies successful cognitive aging. This observation allows the integration of several theories that have been proposed to date regarding the aging brain.
Recent solvent extraction experience at Savannah River
International Nuclear Information System (INIS)
Gray, L.W.; Burney, G.A.; Gray, J.H.; Hodges, M.E.; Holt, D.L.; Macafee, I.M.; Reif, D.J.; Shook, H.E.
1986-01-01
Tributyl phosphate-based solvent extraction processes have been used at Savannah River for more than 30 years to separate and purify thorium, uranium, neptunium, plutonium, americium, and curium isotopes. This report summarizes the advancement of solvent extraction technology at Savannah River during the 1980's. Topics that are discussed include equipment improvements, solvent treatment, waste reduction, and an improved understanding of the various chemistries in the process streams entering, within, and leaving the solvent extraction processes
Institute of Scientific and Technical Information of China (English)
Gregory F.L.Koay; Teong-Guan Chuah; Sumaiya Zainal-Abidin; Salmiah Ahmad; Thomas S.Y.Choong
2012-01-01
Palm-based dihydroxystearic acid of 69.55% purity was produced in a 500-kg-per-batch operation pilot plant and purified through solvent crystallization in a custom fabricated simultaneous batch crystallizer unit.The effects of temperature and solvent concentration on yield,particle size distribution and purity were studied.The purity was higher,while the yield and particle size were lower and smaller,respectively,at higher temperature and solvent concentration.The solvent crystallization process efficiency was rated at 66-69% when carried out with 70-80% isopropyl alcohol at 20 ℃.
Solvents interactions with thermochromic print
Directory of Open Access Journals (Sweden)
Mirela Rožić
2017-12-01
Full Text Available In this study, the interactions between different solvents (benzene, acetone, cyclohexanone, various alcohols and water and thermochromic printing ink were investigated. Thermochromic printing ink was printed on metal surface. Components of thermochromic printing inks are polymeric microcapsules and classic yellow offset printing ink. Below its activation temperature, dye and developer within the microcapsules form a blue coloured complex. Therefore, thermochromic print is green. By heating above the activation temperature, blue colour of the complex turns into the leuco dye colourless state and the green colour of the prints turns into the yellow colour of the classic offset pigment. The results of the interaction with various solvents show that the thermochromic print is stable in all tested solvents except in ethanol, acetone and cyclohexanone. In ethanol, the green colour of the print becomes yellow. SEM analysis shows that microcapsules are dissolved. In acetone and cyclohexanone, the green colour of the print turns into blue, and the microcapsules become significantly more visible. Thus, the yellow pigment interacts with examined ketones. Based on the obtained interactions it can be concluded that the microcapsules have more polar nature than the classical pigment particles. Solvent-thermocromic print interactions were analysed using Hansen solubility parameters that rank the solvents based on their estimated interaction capabilities.
Density Changes in the Optimized CSSX Solvent System
Energy Technology Data Exchange (ETDEWEB)
Lee, D.D.
2002-11-25
Density increases in caustic-side solvent extraction (CSSX) solvent have been observed in separate experimental programs performed by different groups of researchers. Such changes indicate a change in chemical composition. Increased density adversely affects separation of solvent from denser aqueous solutions present in the CSSX process. Identification and control of factors affecting solvent density are essential for design and operation of the centrifugal contactors. The goals of this research were to identify the factors affecting solvent density (composition) and to develop correlations between easily measured solvent properties (density and viscosity) and the chemical composition of the solvent, which will permit real-time determination and adjustment of the solvent composition. In evaporation experiments, virgin solvent was subjected to evaporation under quiescent conditions at 25, 35, and 45 C with continuously flowing dry air passing over the surface of the solvent. Density and viscosity were measured periodically, and chemical analysis was performed on the solvent samples. Chemical interaction tests were completed to determine if any chemical reaction takes place over extended contact time that changes the composition and/or physical properties. Solvent and simulant, solvent and strip solution, and solvent and wash solution were contacted continuously in agitated flasks. They were periodically sampled and the density measured (viscosity was also measured on some samples) and then submitted to the Chemical Sciences Division of Oak Ridge National Laboratory for analysis by nuclear magnetic resonance (NMR) spectrometry and high-performance liquid chromatography (HPLC) using the virgin solvent as the baseline. Chemical interaction tests showed that solvent densities and viscosities did not change appreciably during contact with simulant, strip, or wash solution. No effects on density and viscosity and no chemical changes in the solvent were noted within
Modesto-Costa, Lucas; Borges, Itamar
2018-08-05
The 4-N,N-dimethylaminobenzonitrile (DMABN) molecule is a prototypical system displaying twisted intramolecular (TICT) charge transfer effects. The ground and the first four electronic excited states (S 1 -S 4 ) in gas phase and upon solvation were studied. Charge transfer values as function of the torsion angle between the donor group (dimethylamine) and the acceptor moiety (benzonitrile) were explicitly computed. Potential energy curves were also obtained. The algebraic diagrammatic construction method at the second-order [ADC(2)] ab initio wave function was employed. Three solvents of increased polarities (benzene, DMSO and water) were investigated using discrete (average solvent electrostatic configuration - ASEC) and continuum (conductor-like screening model - COSMO) models. The results for the S 3 and S 4 excited states and the S 1 -S 4 charge transfer curves were not previously available in the literature. Electronic gas phase and solvent vertical spectra are in good agreement with previous theoretical and experimental results. In the twisted (90°) geometry the optical oscillator strengths have negligible values even for the S 2 bright state. Potential energy curves show two distinct pairs of curves intersecting at decreasing angles or not crossing in the more polar solvents. Charge transfer and electric dipole values allowed the rationalization of these results. The former effects are mostly independent of the solvent model and polarity. Although COSMO and ASEC solvent models mostly lead to similar results, there is an important difference: some crossings of the excitation energy curves appear only in the ASEC solvation model, which has important implications to the photochemistry of DMABN. Copyright © 2018 Elsevier B.V. All rights reserved.
PARIS II: Computer Aided Solvent Design for Pollution Prevention
This product is a summary of U.S. EPA researchers' work developing the solvent substitution software tool PARIS II (Program for Assisting the Replacement of Industrial Solvents, version 2.0). PARIS II finds less toxic solvents or solvent mixtures to replace more toxic solvents co...
Organic solvents in electromembrane extraction: recent insights
DEFF Research Database (Denmark)
Huang, Chuixiu; Gjelstad, Astrid; Pedersen-Bjergaard, Stig
2016-01-01
the introduction. Under the influence of an electrical field, EME is based on electrokinetic migration of the analytes through a supported liquid membrane (SLM), which is an organic solvent immobilized in the pores of the polymeric membrane, and into the acceptor solution. Up to date, close to 150 research...... articles with focus on EME have been published. The current review summarizes the performance of EME with different organic solvents and discusses several criteria for efficient solvents in EME. In addition, the authors highlight their personal perspective about the most promising organic solvents for EME...... and have indicated that more fundamental work is required to investigate and discover new organic solvents for EME....
Dendritic brushes under theta and poor solvent conditions
Gergidis, Leonidas N.; Kalogirou, Andreas; Charalambopoulos, Antonios; Vlahos, Costas
2013-07-01
The effects of solvent quality on the internal stratification of polymer brushes formed by dendron polymers up to third generation were studied by means of molecular dynamics simulations with Langevin thermostat. The distributions of polymer units, of the free ends, the radii of gyration, and the back folding probabilities of the dendritic spacers were studied at the macroscopic states of theta and poor solvent. For high grafting densities we observed a small decrease in the height of the brush as the solvent quality decreases. The internal stratification in theta solvent was similar to the one we found in good solvent, with two and in some cases three kinds of populations containing short dendrons with weakly extended spacers, intermediate-height dendrons, and tall dendrons with highly stretched spacers. The differences increase as the grafting density decreases and single dendron populations were evident in theta and poor solvent. In poor solvent at low grafting densities, solvent micelles, polymeric pinned lamellae, spherical and single chain collapsed micelles were observed. The scaling dependence of the height of the dendritic brush at high density brushes for both solvents was found to be in agreement with existing analytical results.
Free Energy Landscapes of Alanine Oligopeptides in Rigid-Body and Hybrid Water Models.
Nayar, Divya; Chakravarty, Charusita
2015-08-27
Replica exchange molecular dynamics is used to study the effect of different rigid-body (mTIP3P, TIP4P, SPC/E) and hybrid (H1.56, H3.00) water models on the conformational free energy landscape of the alanine oligopeptides (acAnme and acA5nme), in conjunction with the CHARMM22 force field. The free energy landscape is mapped out as a function of the Ramachandran angles. In addition, various secondary structure metrics, solvation shell properties, and the number of peptide-solvent hydrogen bonds are monitored. Alanine dipeptide is found to have similar free energy landscapes in different solvent models, an insensitivity which may be due to the absence of possibilities for forming i-(i + 4) or i-(i + 3) intrapeptide hydrogen bonds. The pentapeptide, acA5nme, where there are three intrapeptide backbone hydrogen bonds, shows a conformational free energy landscape with a much greater degree of sensitivity to the choice of solvent model, though the three rigid-body water models differ only quantitatively. The pentapeptide prefers nonhelical, non-native PPII and β-sheet populations as the solvent is changed from SPC/E to the less tetrahedral liquid (H1.56) to an LJ-like liquid (H3.00). The pentapeptide conformational order metrics indicate a preference for open, solvent-exposed, non-native structures in hybrid solvent models at all temperatures of study. The possible correlations between the properties of solvent models and secondary structure preferences of alanine oligopeptides are discussed, and the competition between intrapeptide, peptide-solvent, and solvent-solvent hydrogen bonding is shown to be crucial in the relative free energies of different conformers.
Effect of solvent alcohol on degradation of chlorinated hydrocarbons by γ-irradiation
International Nuclear Information System (INIS)
Nakagawa, Seiko
2002-01-01
1,1,2-Trichloro-trifluoroethane (CFC113) was dissolved in alkaline 1-butanol, 2-butanol, iso-butyl alcohol, and phenyl ethyl alcohol and irradiated with 60 Co gamma rays after being purged with pure nitrogen gas. In all these solvents, the concentration of CFC113 and hydroxide ion decreased and that of chloride ion increased with a dose observed in 2-propanol solution. The reaction efficiency increases in the following order: 1-butanol < iso-butyl alcohol < phenyl ethyl alcohol < 2-butanol < 2-propanol. The solvent effect will depend on the binding energy of the αC-H of the alcohol molecule and electron affinity and dipole moment of the ketones or aldehydes produced from the alcohols. (author)
Building Resilience in Nigeria's Energy Sector for Sustainable ...
African Journals Online (AJOL)
Resilience is the capacity of a system to absorb disturbance and reorganize while undergoing change so as to still retain essentially the same function, structure, identity, and feedbacks. Incidentally, Nigeria's energy sector is the heart beat of the nation. This paper therefore analyses resilience building efforts in Nigeria's ...
CONCEPTS OF THE REORGANIZATION OF SERVICE PROCESSES
Directory of Open Access Journals (Sweden)
Dóra DOBÁK
2016-12-01
Full Text Available In this article the literature based review of the developing of (logistificated business processes and their reorganizations are shown briefly. The research of the service processes is also actual in our time giving work to managers and researches alike. In the narrowing market the increasing competition and the dominance of customers is a warning to the companies to carry out continuous rationalization and reductions of costs in order to increase efficiency. In this essay we would like to show briefly how we started our research primarily concentrating on technical literatures. First of all we concentrate on the improvement assets of processes. We will show some major tendencies in the process of Business Process Amelioration (BPA evolution. The production focused approach of services can mean significant process improvement therefore it is a good analysis method of the process improvement.
International Nuclear Information System (INIS)
Holttinen, H.; Tammelin, B.; Hyvoenen, R.
1997-01-01
The recording, analyzing and publishing of statistics of wind energy production has been reorganized in cooperation of VTT Energy, Finnish Meteorological (FMI Energy) and Finnish Wind Energy Association (STY) and supported by the Ministry of Trade and Industry (KTM). VTT Energy has developed a database that contains both monthly data and information on the wind turbines, sites and operators involved. The monthly production figures together with component failure statistics are collected from the operators by VTT Energy, who produces the final wind energy statistics to be published in Tuulensilmae and reported to energy statistics in Finland and abroad (Statistics Finland, Eurostat, IEA). To be able to verify the annual and monthly wind energy potential with average wind energy climate a production index in adopted. The index gives the expected wind energy production at various areas in Finland calculated using real wind speed observations, air density and a power curve for a typical 500 kW-wind turbine. FMI Energy has produced the average figures for four weather stations using the data from 1985-1996, and produces the monthly figures. (orig.)
75 FR 30782 - Reorganization/Expansion of Foreign-Trade Zone 20; Hampton Roads, VA, Area
2010-06-02
... DEPARTMENT OF COMMERCE Foreign-Trade Zones Board [Order No. 1683] Reorganization/Expansion of Foreign-Trade Zone 20; Hampton Roads, VA, Area Pursuant to its authority under the Foreign-Trade Zones Act...) in the Hampton Roads, Virginia, area within the Norfolk Customs and Border Protection port of entry...
2010-07-01
... 40 Protection of Environment 12 2010-07-01 2010-07-01 true Default Organic HAP Mass Fraction for... Organic HAP Mass Fraction for Solvents and Solvent Blends You may use the mass fraction values in the... solvent blend matches both the name and CAS number for an entry, that entry's organic HAP mass fraction...
40 CFR 52.254 - Organic solvent usage.
2010-07-01
... 40 Protection of Environment 3 2010-07-01 2010-07-01 false Organic solvent usage. 52.254 Section...) APPROVAL AND PROMULGATION OF IMPLEMENTATION PLANS California § 52.254 Organic solvent usage. (a) This... (d) of this section and the architectural coatings and solvent disposal emission limitations...
27 CFR 21.125 - Rubber hydrocarbon solvent.
2010-04-01
... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Rubber hydrocarbon solvent. 21.125 Section 21.125 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU....125 Rubber hydrocarbon solvent. (a) Rubber hydrocarbon solvent is a petroleum derivative. (b...
International Nuclear Information System (INIS)
Litaeim, Yousra; Zarrougi, Ramzi; Dhahbi, Mahmoud
2009-01-01
Room temperature ionic liquids (IL) as a new class of organic molten salts have been considered as an alternative of traditional organic solvents (OS). The physico-chemical transport properties of mixtures IL/OS were investigated and described by ion-ion, ion solvent and solvent-solvent interactions. Ethylammonium nitrate (EAN) was studied in presence of two types of organic solvents: the dimethyl carbonate (DMC) and the formamide (FA). The variation of the viscosity with salt concentration and temperature shows that EAN ions behave as a structure breaker for the DMC. However, no effect was recorded in the case of FA. Concentrated electrolyte solutions behave as very structured media and checked a theory of pseudo-lattice. The existence of a conductivity maximum indicates two competing effects; the increasing number of charge carriers and the higher viscosity of the electrolyte as the salt concentration was raised. The use of the Walden product to investigate ionic interactions of EAN with both solvents was discussed. A study of the effect of temperature on the conductivity and viscosity reveals that both systems (EAN/DMC and EAN/FA) obey an Arrhenius low. The activation energies for the tow transport process (Ea,L and Ea,h) as a function of the salt concentration were evaluated.
Directory of Open Access Journals (Sweden)
Vladislav Snitsarev
Full Text Available (--Epigallocatechin 3-O-gallate (EGCG a molecule found in green tea and known for a plethora of bioactive properties is an inhibitor of heat shock protein 90 (HSP90, a protein of interest as a target for cancer and neuroprotection. Determination of the spectral properties of EGCG fluorescence in environments similar to those of binding sites found in proteins provides an important tool to directly study protein-EGCG interactions. The goal of this study is to examine the spectral properties of EGCG fluorescence in an aqueous buffer (AB at pH=7.0, acetonitrile (AN (a polar aprotic solvent, dimethylsulfoxide (DMSO (a polar aprotic solvent, and ethanol (EtOH (a polar protic solvent. We demonstrate that EGCG is a highly fluorescent molecule when excited at approximately 275 nm with emission maxima between 350 and 400 nm depending on solvent. Another smaller excitation peak was found when EGCG is excited at approximately 235 nm with maximum emission between 340 and 400 nm. We found that the fluorescence intensity (FI of EGCG in AB at pH=7.0 is significantly quenched, and that it is about 85 times higher in an aprotic solvent DMSO. The Stokes shifts of EGCG fluorescence were determined by solvent polarity. In addition, while the emission maxima of EGCG fluorescence in AB, DMSO, and EtOH follow the Lippert-Mataga equation, its fluorescence in AN points to non-specific solvent effects on EGCG fluorescence. We conclude that significant solvent-dependent changes in both fluorescence intensity and fluorescence emission shifts can be effectively used to distinguish EGCG in aqueous solutions from EGCG in environments of different polarity, and, thus, can be used to study specific EGCG binding to protein binding sites where the environment is often different from aqueous in terms of polarity.
Patel, Shruti V; Patel, Sarsvatkumar
2015-09-18
Self-micro emulsifying drug delivery system (SMEDDS) is one of the methods to improve solubility and bioavailability of poorly soluble drug(s). The knowledge of the solubility of pharmaceuticals in pure lipidic solvents and solvent mixtures is crucial for designing the SMEDDS of poorly soluble drug substances. Since, experiments are very time consuming, a model, which allows for solubility predictions in solvent mixtures based on less experimental data is desirable for efficiency. Solvents employed were Labrafil® M1944CS and Labrasol® as lipidic solvents; Capryol-90®, Capryol-PGMC® and Tween®-80 as surfactants; Transcutol® and PEG-400 as co-solvents. Solubilities of both drugs were determined in single solvent systems at temperature (T) range of 283-333K. In present study, we investigated the applicability of the thermodynamic model to understand the solubility behavior of drugs in the lipiodic solvents. By using the Van't Hoff and general solubility theory, the thermodynamic functions like Gibbs free energy, enthalpy and entropy of solution, mixing and solvation for drug in single and mixed solvents were understood. The thermodynamic parameters were understood in the framework of drug-solvent interaction based on their chemical similarity and dissimilarity. Clotrimazole and Fluconazole were used as active ingredients whose solubility was measured in single solvent as a function of temperature and the data obtained were used to derive mathematical models which can predict solubility in multi-component solvent mixtures. Model dependent parameters for each drug were calculated at each temperature. The experimental solubility data of solute in mixed solvent system were measured experimentally and further correlated with the calculates values obtained from exponent model and log-linear model of Yalkowsky. The good correlation was observed between experimental solubility and predicted solubility. Copyright © 2015 Elsevier B.V. All rights reserved.
2010-07-01
... 40 Protection of Environment 12 2010-07-01 2010-07-01 true Default Organic HAP Mass Fraction for... Part 63—Default Organic HAP Mass Fraction for Solvents and Solvent Blends You may use the mass fraction.... If a solvent blend matches both the name and CAS number for an entry, that entry's organic HAP mass...
Separation by solvent extraction
International Nuclear Information System (INIS)
Holt, C.H. Jr.
1976-01-01
In a process for separating fission product values from U and Pu values contained in an aqueous solution, an oxidizing agent is added to the solution to secure U and Pu in their hexavalent state. The aqueous solution is contacted with a substantially water-immiscible organic solvent with agitation while the temperature is maintained at from -1 to -2 0 C until the major part of the water present is frozen. The solid ice phase is continuously separated as it is formed and a remaining aqueous liquid phase containing fission product values and a solvent phase containing Pu and U values are separated from each other. The last obtained part of the ice phase is melted and added to the separated liquid phase. The resulting liquid is treated with a new supply of solvent whereby it is practically depleted of U and Pu
Tipping Point for Expansion of Layered Aluminosilicates in Weakly Polar Solvents: Supercritical CO 2
Energy Technology Data Exchange (ETDEWEB)
Schaef, Herbert T.; Loganathan, Narasimhan; Bowers, Geoffrey M.; Kirkpatrick, Robert J.; Yazaydin, A. O.; Burton, Sarah D.; Hoyt, David W.; Thanthiriwatte, Sahan; Dixon, David A.; McGrail, Bernard P.; Rosso, Kevin M.; Ilton, Eugene S.; Loring, John S.
2017-10-11
Layered aluminosilicates play a dominant role in the mechanical and gas storage properties of the subsurface, are used in diverse industrial applications, and serve as model materials for understanding solvent-ion-support systems. Although expansion in the presence of H2O is well known to be systematically correlated with the hydration free energy of the interlayer cation, in environments dominated by non-polar solvents (i.e. CO2), uptake into the interlayer is not well-understood. Using novel high pressure capabilities, we investigated the interaction of super-critical CO2 with Na+-, NH4+-, and Cs+-saturated montmorillonite, comparing results with predictions from molecular dynamics simulations. Despite the known trend in H2O, and that cation solvation energies in CO2 suggest a stronger interaction with Na+, both the NH4+- and Cs+-clays readily absorbed CO2 and expanded while the Na+-clay did not. The apparent inertness of the Na+-clay was not due to kinetics, as experiments seeking a stable expanded state showed that none exists. Molecular dynamics simulations revealed a large endothermicity to CO2 intercalation in the Na+-clay, but little or no energy barrier for the NH4+- and Cs+-clays. Consequently, we have shown for the first time that in the presence of a low dielectric constant gas swelling depends more on the strength of the interaction between interlayer cation and aluminosilicate sheets and less on that with solvent. The finding suggests a distinct regime in layered aluminosilicates swelling behavior triggered by low solvent polarizability, with important implications in geomechanics, storage and retention of volatile gases, and across industrial uses in gelling, decoloring, heterogeneous catalysis, and semi-permeable reactive barriers.
International Nuclear Information System (INIS)
Herr, T.; Noack, J.; Fischer, P.; Tübke, J.
2013-01-01
Highlights: • Four solvents were employed in a non-aqueous redox flow battery system. • Coulombic efficiencies of 85.9–98.5% and energy efficiencies of 26.6–43.6% were achieved. • Discharge power density was enhanced up to 0.080 mW cm −2 . • Solubility of V(acac) 3 was increased to 0.8 M compared to the acetonitrile system. -- Abstract: A non-aqueous vanadium acetylacetonate redox flow battery with different organic solvents and tetrabutylammonium hexafluorophosphate has been investigated. Cyclic voltammograms show three redox couples in 1,3-dioxolane, tetrahydrofuran, acetylacetone and two redox couples in dimethyl sulfoxide. Cell potentials between 2.21 and 2.61 V are measured, depending on the solvent used. Impedance Spectroscopy has been used to determine rate limiting step in the non-aqueous redox flow battery. Experiments in a charge–discharge test cell yielded coulombic and energy efficiencies of 85.9–98.5% and 26.6–43.6%, respectively
Unilateral hearing during development: hemispheric specificity in plastic reorganizations.
Kral, Andrej; Heid, Silvia; Hubka, Peter; Tillein, Jochen
2013-01-01
The present study investigates the hemispheric contributions of neuronal reorganization following early single-sided hearing (unilateral deafness). The experiments were performed on ten cats from our colony of deaf white cats. Two were identified in early hearing screening as unilaterally congenitally deaf. The remaining eight were bilaterally congenitally deaf, unilaterally implanted at different ages with a cochlear implant. Implanted animals were chronically stimulated using a single-channel portable signal processor for two to five months. Microelectrode recordings were performed at the primary auditory cortex under stimulation at the hearing and deaf ear with bilateral cochlear implants. Local field potentials (LFPs) were compared at the cortex ipsilateral and contralateral to the hearing ear. The focus of the study was on the morphology and the onset latency of the LFPs. With respect to morphology of LFPs, pronounced hemisphere-specific effects were observed. Morphology of amplitude-normalized LFPs for stimulation of the deaf and the hearing ear was similar for responses recorded at the same hemisphere. However, when comparisons were performed between the hemispheres, the morphology was more dissimilar even though the same ear was stimulated. This demonstrates hemispheric specificity of some cortical adaptations irrespective of the ear stimulated. The results suggest a specific adaptation process at the hemisphere ipsilateral to the hearing ear, involving specific (down-regulated inhibitory) mechanisms not found in the contralateral hemisphere. Finally, onset latencies revealed that the sensitive period for the cortex ipsilateral to the hearing ear is shorter than that for the contralateral cortex. Unilateral hearing experience leads to a functionally-asymmetric brain with different neuronal reorganizations and different sensitive periods involved.
Molecular Thermodynamic Modeling of Mixed Solvent Solubility
DEFF Research Database (Denmark)
Ellegaard, Martin Dela; Abildskov, Jens; O’Connell, John P.
2010-01-01
A method based on statistical mechanical fluctuation solution theory for composition derivatives of activity coefficients is employed for estimating dilute solubilities of 11 solid pharmaceutical solutes in nearly 70 mixed aqueous and nonaqueous solvent systems. The solvent mixtures range from...... nearly ideal to strongly nonideal. The database covers a temperature range from 293 to 323 K. Comparisons with available data and other existing solubility methods show that the method successfully describes a variety of observed mixed solvent solubility behaviors using solute−solvent parameters from...
ORF Alignment: NC_002977 [GENIUS II[Archive
Lifescience Database Archive (English)
Full Text Available lpha Phe55 Of Methylamine Dehydrogenase ... Alters The Reorganization Energy And Electronic Coupling ...a Phe55 Of ... Methylamine Dehydrogenase Alters The Reorganization ... Energy...hain H, Mutation Of ... Alpha Phe55 Of Methylamine Dehydrogenase Alters The ... Reorganization Energy...lters The Reorganization Energy And ... Electronic Coupling For Its Electron Transfer Reaction ... ...hylamine Dehydrogenase Alters The ... Reorganization Energy And Electronic Coupling For Its ...
Solvent distillations studies for a reprocessing plant
International Nuclear Information System (INIS)
Ginisty, C.; Guillaume, B.
1989-01-01
The substantial amounts of solvent used in large reprocessing plants are such that considerable care must be paid to solvent management to limit the production of organic wastes. The installation of intensive treatment by chemical regeneration serves to increase the service life of the solvent. General solvent management, combined with a distillation unit under reduced pressure also helps to recycle the two components of the solvent at a low activity level. Distillation also serves to remove the heavy degradation products that are generally responsible for poor hydraulic behavior and for the holdup of radioactive products such as plutonium, zirconium and ruthenium. From the safety standpoint, the flashpoint of the distilled diluent tends to rise. It can therefore be recycled without risk
The RWE combine - notes on its reorganization and Energy-Department-to-RWE-Energie-AG re-formation
International Nuclear Information System (INIS)
1990-01-01
As the holding in charge of the combine, RWE AG soon will be managing legally self-sufficient controlling companies at its own responsibility. While the Energy Department (electric power, gas, heat, water) will be re-formed to become RWE Energie AG, the newly established RWE Entsorgung AG will be responsible for waste disposal and waste management. (DG) [de
Nonlocal Poisson-Fermi model for ionic solvent.
Xie, Dexuan; Liu, Jinn-Liang; Eisenberg, Bob
2016-07-01
We propose a nonlocal Poisson-Fermi model for ionic solvent that includes ion size effects and polarization correlations among water molecules in the calculation of electrostatic potential. It includes the previous Poisson-Fermi models as special cases, and its solution is the convolution of a solution of the corresponding nonlocal Poisson dielectric model with a Yukawa-like kernel function. The Fermi distribution is shown to be a set of optimal ionic concentration functions in the sense of minimizing an electrostatic potential free energy. Numerical results are reported to show the difference between a Poisson-Fermi solution and a corresponding Poisson solution.
Handbook of organic solvent properties
Smallwood, Ian
2012-01-01
The properties of 72 of the most commonly used solvents are given, tabulated in the most convenient way, making this book a joy for industrial chemists to use as a desk reference. The properties covered are those which answer the basic questions of: Will it do the job? Will it harm the user? Will it pollute the air? Is it easy to handle? Will it pollute the water? Can it be recovered or incinerated? These are all factors that need to be considered at the early stages of choosing a solvent for a new product or process.A collection of the physical properties of most commonly used solvents, their
Multiple sclerosis and organic solvents
DEFF Research Database (Denmark)
Mortensen, J T; Brønnum-Hansen, Henrik; Rasmussen, K
1998-01-01
We investigated a possible causal relation between exposure to organic solvents in Danish workers (housepainters, typographers/printers, carpenters/cabinetmakers) and onset of multiple sclerosis. Data on men included in the Danish Multiple Sclerosis Register (3,241 men) were linked with data from......, and butchers. Over a follow-up period of 20 years, we observed no increase in the incidence of multiple sclerosis among men presumed to be exposed to organic solvents. It was not possible to obtain data on potential confounders, and the study design has some potential for selection bias. Nevertheless......, the study does not support existing hypotheses regarding an association between occupational exposure to organic solvents and multiple sclerosis....
Directory of Open Access Journals (Sweden)
Laila Niklasson
2015-10-01
Full Text Available The background of the study is a perceived need of increasing quality in practice during Initial Teacher Education (ITE in Sweden. In order to achieve higher quality, the government encourages reorganization towards a limited number of practice schools, competence development for supervisors and research focusing on the selected practice schools. The aim of this study is to present and critically discuss prerequisites for implementation of the reform. The paper focuses on how a preliminary logic model and a SWOT analysis can show challenges encountered during the implementation of the reorganization. By using the logic model and the SWOT analysis an ex-ante evaluation was carried out in two steps. The results disclosed that the motivation behind reorganization, improving the quality of practicum, might meet some challenges. Indicators of higher quality being attained are not provided; the local organization is expected to construct such indicators during the process. In contrast to the challenges the results showed that the implementation was supported by earlier good relations and a common idea of developing practicum in ITE. The implication for implementation is a need to have a dialogue about indicators for quality among different stakeholders in ITE. Without such a dialogue it can be disputed whether the change in practicum was successful.
Cenci, Simone; Montero-Castaño, Ana; Saavedra, Serguei
2018-01-21
A major challenge in community ecology is to understand how species respond to environmental changes. Previous studies have shown that the reorganization of interactions among co-occurring species can modulate their chances to adapt to novel environmental conditions. Moreover, empirical evidence has shown that these ecological dynamics typically facilitate the persistence of groups of species rather than entire communities. However, so far, we have no systematic methodology to identify those groups of species with the highest or lowest chances to adapt to new environments through a reorganization of their interactions. Yet, this could prove extremely valuable for developing new conservation strategies. Here, we introduce a theoretical framework to estimate the effect of the reorganization of interactions on the adaptability of a group of species, within a community, to novel environmental conditions. We introduce the concept of the adaptation space of a group of species based on a feasibility analysis of a population dynamics model. We define the adaptation space of a group as the set of environmental conditions that can be made compatible with its persistence thorough the reorganization of interactions among species within the group. The larger the adaptation space of a group, the larger its likelihood to adapt to a novel environment. We show that the interactions in the community outside a group can act as structural constraints and be used to quantitatively compare the size of the adaptation space among different groups of species within a community. To test our theoretical framework, we perform a data analysis on several pairs of natural and artificially perturbed ecological communities. Overall, we find that the groups of species present in both control and perturbed communities are among the ones with the largest adaptation space. We believe that the results derived from our framework point out towards new directions to understand and estimate the
Performance of thermal solvent process in Athabasca reservoir
Energy Technology Data Exchange (ETDEWEB)
Das, Swapan [Marathon Oil (Canada)
2011-07-01
In the petroleum industry, due to depletion of conventional resources and high demand operators are looking into heavy oil and bitumen production. Different recovery methods exist, some of them based on heating the reservoir and others on the use of solvent. Thermal solvent process is a combination of both: a small amount of heat is used to maintain a solvent vapor phase in the reservoir. This process has advantages, solvent is mostly recycled which increases bitumen recovery efficiency and reduces the need for fresh solvent, but it also poses challenges, such as maintaining a vapor chamber and the fact that solvent solubility might be affected by heating. The aim of this paper is to discuss these issues. Simulations and field tests were conducted on bitumen in the the Athabasca region. This paper presented a thermal solvent process and its application's results in Athabasca reservoir.
Jakkamsetti, Vikram; Chang, Kevin Q.
2012-01-01
Environmental enrichment induces powerful changes in the adult cerebral cortex. Studies in primary sensory cortex have observed that environmental enrichment modulates neuronal response strength, selectivity, speed of response, and synchronization to rapid sensory input. Other reports suggest that nonprimary sensory fields are more plastic than primary sensory cortex. The consequences of environmental enrichment on information processing in nonprimary sensory cortex have yet to be studied. Here we examine physiological effects of enrichment in the posterior auditory field (PAF), a field distinguished from primary auditory cortex (A1) by wider receptive fields, slower response times, and a greater preference for slowly modulated sounds. Environmental enrichment induced a significant increase in spectral and temporal selectivity in PAF. PAF neurons exhibited narrower receptive fields and responded significantly faster and for a briefer period to sounds after enrichment. Enrichment increased time-locking to rapidly successive sensory input in PAF neurons. Compared with previous enrichment studies in A1, we observe a greater magnitude of reorganization in PAF after environmental enrichment. Along with other reports observing greater reorganization in nonprimary sensory cortex, our results in PAF suggest that nonprimary fields might have a greater capacity for reorganization compared with primary fields. PMID:22131375
Reuse of organobentonites with a carbon dioxide responsive solvent.
Luan, Ling-Yu; Zhang, Li; Wang, Li-Hong
2018-05-22
Synthesized organobentonite (SOB), montmorillonite (MMT), and commercial organobentonite (COB) were used as adsorbents for paraffin oil, a model pollutant in land-based oil spills and oil pipeline rupture. The characterization of clays was carried out with scanning electron microscopy (SEM), thermogravimetric analysis (TG), Fourier transform infrared spectroscopy (FTIR), and X-ray diffraction (XRD). After adsorption, oil was separated from adsorbents with a carbon dioxide responsive solvent N,N-dimethylcyclohexylamine (DMCHA), and DMCHA was subsequently separated from paraffin oil upon CO 2 bubbling instead of distillation with high energy cost. The adsorption capacity of oil to SOB, MMT, and COB was 0.686, 1.124, and 1.239 g/g, respectively. It was found that the adsorption capacity and rinsed amount of the adsorbents depended on the d-spacing, which is related to surfactant content. Electrical conductivity and pH measurements suggested that the separation process occurred via two steps. Firstly, during the initial 35 min, carbonate ions coexisted with bicarbonate ions. Then, only bicarbonate ions existed after the introduction of CO 2 gas for 120 min. Thus, organobentonites were feasible for hydrocarbon adsorption and could be simply reused by an amine-based responsive solvent. This work provided a cost-effective and sustainable method of recycling of organobentonites and the responsive solvent, which can be used to deal with leaked oil and oil spills.
Thin porphyrin composite membranes with enhanced organic solvent transport
Phuoc, Duong
2018-05-01
Extending the stability of polymeric membranes in organic solvents is important for applications in chemical and pharmaceutical industry. Thin-film composite membranes with enhanced solvent permeance are proposed, using porphyrin as a building block. Hybrid polyamide films are formed by interfacial polymerization of 5,10,15,20-(tetra-4-aminophenyl)porphyrin/m-phenylene diamine (MPD) mixtures with trimesoyl chloride. Porphyrin is a non-planar molecule, containing a heterocyclic tetrapyrrole unit. Its incorporation into a polyamide film leads to higher free volume than that of a standard polyamide film. Polyamide films derived from porphyrin and MPD amines with a fixed total amine concentration of 1wt% and various porphyrin/MPD ratios were fabricated and characterized. The porphyrin/MPD polyamide film was complexed with Cu(II), due to the binding capacity of porphyrin to metal ions. By coupling scanning transmission electron microscopy (STEM) with electron energy-loss spectroscopy (EELS), Cu mapping was obtained, revealing the distribution of porphyrin in the interfacial polymerized layer. By using porphyrin as amine-functionalized monomer a membrane with thin selective skin and enhanced solvent transport is obtained, with good dye selectivity in the nanofiltration range. For instance, an ultra-fast hexane permeance, 40-fold increased, was confirmed when using 0.5/0.5 porphyrin/MPD mixtures, instead of only MPD as amine monomer. A rejection of 94.2% Brilliant Blue R (826g/mol) in methanol was measured.
Directory of Open Access Journals (Sweden)
Ren-You Gan
2016-08-01
Full Text Available Background: Edible bean sprouts are popular fresh vegetables widely recognized for their nutritional quality. However, while their antioxidant capacity and phenolic composition in both solvent-soluble and solvent-insoluble extracts has not been systematically evaluated. Methods: The antioxidant capacity and phenolic composition in both solvent-soluble and solvent-insoluble fractions of 12 cultivars of edible bean sprouts were evaluated, and relationships of antioxidant capacity and total phenolic content were also analyzed. Results: Sprouts demonstrated a wide range of antioxidant capacity and total phenolic content, with lower but substantial antioxidant capacity and total phenolic content in the solvent-insoluble fractions. Highest levels were found in the green mung bean sprout. Phenolic compounds, such as catechin, ellagic acid, ferulic acid, gallic acid and p-coumaric acid were widely detected in these sprouts. Additionally, a positive correlation was discovered between antioxidant capacity and total phenolic content in these edible bean sprouts. Conclusions: Germination generally resulted in the accumulation of antioxidant phenolics in the most edible bean sprouts. Edible bean sprouts with high antioxidant phenolics can be valuable natural sources of dietary antioxidants for the prevention of oxidative stress-related chronic diseases.
Kamson, David O.; Juhász, Csaba; Shin, Joseph; Behen, Michael E.; Guy, William C.; Chugani, Harry T.; Jeong, Jeong-Won
2014-01-01
Background Reorganization of the corticospinal tract (CST) after early damage can limit motor deficit. In this study, we explored patterns of structural CST reorganization in children with Sturge-Weber syndrome. Methods Five children (age 1.5-7 years) with motor deficit due to unilateral Sturge-Weber syndrome were studied prospectively and longitudinally (1-2 years follow-up). CST segments belonging to hand and leg movements were separated, and their volume was measured by diffusion tensor imaging (DTI) tractography using a recently validated method. CST segmental volumes were normalized and compared between the SWS children and age-matched healthy controls. Volume changes during follow-up were also compared to clinical motor symptoms. Results In the SWS children, hand-related (but not leg-related) CST volumes were consistently decreased in the affected cerebral hemisphere at baseline. At follow-up, two distinct patterns of hand CST volume changes emerged: (i) Two children with extensive frontal lobe damage showed a CST volume decrease in the lesional hemisphere and a concomitant increase in the non-lesional (contralateral) hemisphere. These children developed good hand grasp but no fine motor skills. (ii) The three other children, with relative sparing of the frontal lobe, showed an interval increase of the normalized hand CST volume in the affected hemisphere; these children showed no gross motor deficit at follow-up. Conclusions DTI tractography can detect differential abnormalities in the hand CST segment both ipsi- and contralateral to the lesion. Interval increase in the CST hand segment suggests structural reorganization, whose pattern may determine clinical motor outcome and could guide strategies for early motor intervention. PMID:24507695
Compound forming extractants, solvating solvents and inert solvents IUPAC chemical data series
Marcus, Y; Kertes, A S
2013-01-01
Equilibrium Constants of Liquid-Liquid Distribution Reactions, Part III: Compound Forming Extractants, Solvating Solvents, and Inert Solvents focuses on the compilation of equilibrium constants of various compounds, such as acids, ions, salts, and aqueous solutions. The manuscript presents tables that show the distribution reactions of carboxylic and sulfonic acid extractants and their dimerization and other reactions in the organic phase and extraction reactions of metal ions from aqueous solutions. The book also states that the inorganic anions in these solutions are irrelevant, since they d
Batch extracting process using magnetic particle held solvents
Nunez, L.; Vandergrift, G.F.
1995-11-21
A process is described for selectively removing metal values which may include catalytic values from a mixture containing same, wherein a magnetic particle is contacted with a liquid solvent which selectively dissolves the metal values to absorb the liquid solvent onto the magnetic particle. Thereafter the solvent-containing magnetic particles are contacted with a mixture containing the heavy metal values to transfer metal values into the solvent carried by the magnetic particles, and then magnetically separating the magnetic particles. Ion exchange resins may be used for selective solvents. 5 figs.
Directory of Open Access Journals (Sweden)
Maite Termenon
2016-08-01
Full Text Available Stroke, resulting in focal structural damage, induces changes in brain function at both local and global levels. Following stroke, cerebral networks present structural and functional reorganization to compensate for the dysfunctioning provoked by the lesion itself and its remote effects. As some recent studies underlined the role of the contralesional hemisphere during recovery, we studied its role %of the contralesional hemispherein the reorganization of brain function of stroke patients using resting state fMRI and graph theory. We explored this reorganization using the 'hub disruption index' (kappa, a global index sensitive to the reorganization of nodes within the graph. For a given graph metric, kappa of a subject corresponds to the slope of the linear regression model between the mean local network measures of a reference group, and the difference between that reference and the subject under study. In order to translate the use of kappa in clinical context, a prerequisite to achieve meaningful results is to investigate the reliability of this index. In a preliminary part, we studied the reliability of kappa by computing the intraclass correlation coefficient in a cohort of 100 subjects from the Human Connectome Project. Then, we measured intra-hemispheric kappa index in the contralesional hemisphere of 20 subacute stroke patients compared to 20 age-matched healthy controls. Finally, due to the small number of patients, we tested the robustness of our results repeating the experiment 1000 times by bootstrapping on the Human Connectome Project database. Statistical analysis showed a significant reduction of kappa for the contralesional hemisphere of right stroke patients compared to healthy controls. Similar results were observed for the right contralesional hemisphere of left stroke patients. We showed that kappa, is more reliable than global graph metrics and more sensitive to detect differences between groups of patients as compared to
Directory of Open Access Journals (Sweden)
Aymen Messaâdi
2015-01-01
Full Text Available In transport phenomena, precise knowledge or estimation of fluids properties is necessary, for mass flow and heat transfer computations. Viscosity is one of the important properties which are affected by pressure and temperature. In the present work, based on statistical techniques for nonlinear regression analysis and correlation tests, we propose a novel equation modeling the relationship between the two parameters of viscosity Arrhenius-type equation, such as the energy (Ea and the preexponential factor (As. Then, we introduce a third parameter, the Arrhenius temperature (TA, to enrich the model and the discussion. Empirical validations using 75 data sets of viscosity of pure solvents studied at different temperature ranges are provided from previous works in the literature and give excellent statistical correlations, thus allowing us to rewrite the Arrhenius equation using a single parameter instead of two. In addition, the suggested model is very beneficial for engineering data since it would permit estimating the missing parameter value, if a well-established estimate of the other parameter is readily available.
Fluoro-Carbonate Solvents for Li-Ion Cells
International Nuclear Information System (INIS)
NAGASUBRAMANIAN, GANESAN
1999-01-01
A number of fluoro-carbonate solvents were evaluated as electrolytes for Li-ion cells. These solvents are fluorine analogs of the conventional electrolyte solvents such as dimethyl carbonate, ethylene carbonate, diethyl carbonate in Li-ion cells. Conductivity of single and mixed fluoro carbonate electrolytes containing 1 M LiPF(sub 6) was measured at different temperatures. These electrolytes did not freeze at -40 C. We are evaluating currently, the irreversible 1st cycle capacity loss in carbon anode in these electrolytes and the capacity loss will be compared to that in the conventional electrolytes. Voltage stability windows of the electrolytes were measured at room temperature and compared with that of the conventional electrolytes. The fluoro-carbon electrolytes appear to be more stable than the conventional electrolytes near Li voltage. Few preliminary electrochemical data of the fluoro-carbonate solvents in full cells are reported in the literature. For example, some of the fluorocarbonate solvents appear to have a wider voltage window than the conventional electrolyte solvents. For example, methyl 2,2,2 trifluoro ethyl carbonate containing 1 M LiPF(sub 6) electrolyte has a decomposition voltage exceeding 6 V vs. Li compared to and lt;5 V for conventional electrolytes. The solvent also appears to be stable in contact with lithium at room temperature
International Nuclear Information System (INIS)
Clark, Sue B.
2016-01-01
The goal of this project has been to define the extent of hydration the f-elements and other cations in mixed solvent electrolyte systems. Methanol-water and other mixed solvent systems have been studied, where the solvent dielectric constant was varied systematically. Thermodynamic and spectroscopic studies provide details concerning the energetics of complexation and other reactions of these cations. This information has also been used to advance new understanding of the behavior of these cations in a variety of systems, ranging from environmental studies, chromatographic approaches, and ionization processes for mass spectrometry.
Energy Technology Data Exchange (ETDEWEB)
Clark, Sue B. [Washington State Univ., Pullman, WA (United States). Dept. of Chemistry
2016-10-31
The goal of this project has been to define the extent of hydration the f-elements and other cations in mixed solvent electrolyte systems. Methanol-water and other mixed solvent systems have been studied, where the solvent dielectric constant was varied systematically. Thermodynamic and spectroscopic studies provide details concerning the energetics of complexation and other reactions of these cations. This information has also been used to advance new understanding of the behavior of these cations in a variety of systems, ranging from environmental studies, chromatographic approaches, and ionization processes for mass spectrometry.
Energy Technology Data Exchange (ETDEWEB)
AL-Aqmar, Dalal M. [Physics Department, Ibb University, Ibb (Yemen); Physics Department, Faculty of Science, Mansoura University, Mansoura (Egypt); Abdelkader, H.I. [Physics Department, Faculty of Science, Mansoura University, Mansoura (Egypt); Abou Kana, Maram T.H., E-mail: mabou202@niles.edu.eg [National Institute of Laser Enhanced Sciences, Cairo University, Giza (Egypt)
2015-05-15
Laser dye pyrromethene-597 was dissolved with different concentrations in three types of ionic liquids (ILs): 1-Butyl-3-methylimidazolium chloride (BMIM Cl), 1-butyl-3-methylimidazolium tetrachloroaluminate (BMIM AlCl{sub 4}) and 1-butyl-3-methylimidazolium tetrafluoro-borate (BMIM BF{sub 4}) in addition to ethanol as reference solvent. This paper investigates optical spectra and some photo-physical parameters of PM-597 in BMIM Cl, BMIM AlCl{sub 4}, BMIM BF{sub 4} and ethanol. These parameters are absorption and emission cross sections, fluorescence lifetime and quantum yield. The amplified spontaneous emission (ASE) was studied using the second harmonic Nd-YAG laser of 532 nm. Also, the gain and energy conversion efficiencies were investigated. Relatively high efficiency was obtained with good photostability in case of PM-597 in BMIM BF{sub 4} that was a decrease to ~90% of the initial amplified spontaneous emission. This output energy was observed after pumping by 75,000 shots at a relatively high repetition rate of 10 Hz and pumping energy of 37 mJ. The composition and properties of the matrix of ILs were found to lead to optimize the laser performance and photostability of the investigated laser dye. In this study, we considered ionic liquids as the environmentally benign green solvents in place of volatile toxic organic solvents. - Highlights: • Pyrromethen-597 as laser dye was dissolved in three types of ionic liquids (ILs): BMIM Cl, BMIM AlCl{sub 4} and BMIM BF{sub 4} as benign green-solvent in addition to ethanol as reference solvent. • Important spectroscopic properties of PM-597 dye such as quantum yield, fluorescence lifetime, radiative and nonradiative rate, transition dipole moment, attenuation length and oscillator strength were affected by changing the host material. • The dye laser gain, quantum yield, peak intensity of ASE and photostability were found to be better in BMIM BF{sub 4} than in BMIM Cl and in ethanol. • ILs may be used as ideal
Permian-Triassic Tethyan realm reorganization: Implications for the outward Pangea margin
Riel, Nicolas; Jaillard, Etienne; Martelat, Jean-Emmanuel; Guillot, Stéphane; Braun, Jean
2018-01-01
We present a new conceptual model to explain the first order Permian-Triassic evolution of the whole > 30 000 km long Pangea margin facing the Panthalassa ocean. Compilation of available geological, geochemical, geochronogical and paleomagnetic data all along this system allowed us to distinguish three part of the margin: western Laurentia, western Gondwana and eastern Gondwana. These segments record distinct tectonic and magmatic events, which all occur synchronously along the whole margin and correlate well with the main geodynamic events of this period, i.e. subduction of the Paleotethys mid-ocean ridge at 310-280 Ma, opening of the Neotethys at 280-260 Ma, counterclockwise rotation of Pangea at 260-230 Ma and closure of the Paleotethys at 230-220 Ma. Between 260 and 230 Ma, the reorganization of the Tethyan realm triggered the up to 35° rotation of Pangea around an Euler pole located in northernmost South America. This implied both an increase and a decrease of the convergence rate between the margin and the Panthalassa ocean, north and south of the Euler pole, respectively. Thus, the Permian-Triassic Pangean margin was marked: in western Laurentia by marginal sea closure, in western Gondwana by widespread bimodal magmatic and volcanic activity, in eastern Gondwana by transpressive orogenic phase. Therefore, we propose that the Permian-Triassic evolution of the outward margin of Pangea was controlled by the Tethyan realm reorganization.
Long-Lasting Crossmodal Cortical Reorganization Triggered by Brief Postnatal Visual Deprivation.
Collignon, Olivier; Dormal, Giulia; de Heering, Adelaide; Lepore, Franco; Lewis, Terri L; Maurer, Daphne
2015-09-21
Animal and human studies have demonstrated that transient visual deprivation early in life, even for a very short period, permanently alters the response properties of neurons in the visual cortex and leads to corresponding behavioral visual deficits. While it is acknowledged that early-onset and longstanding blindness leads the occipital cortex to respond to non-visual stimulation, it remains unknown whether a short and transient period of postnatal visual deprivation is sufficient to trigger crossmodal reorganization that persists after years of visual experience. In the present study, we characterized brain responses to auditory stimuli in 11 adults who had been deprived of all patterned vision at birth by congenital cataracts in both eyes until they were treated at 9 to 238 days of age. When compared to controls with typical visual experience, the cataract-reversal group showed enhanced auditory-driven activity in focal visual regions. A combination of dynamic causal modeling with Bayesian model selection indicated that this auditory-driven activity in the occipital cortex was better explained by direct cortico-cortical connections with the primary auditory cortex than by subcortical connections. Thus, a short and transient period of visual deprivation early in life leads to enduring large-scale crossmodal reorganization of the brain circuitry typically dedicated to vision. Copyright © 2015 Elsevier Ltd. All rights reserved.
Congenital blindness is associated with large-scale reorganization of anatomical networks.
Hasson, Uri; Andric, Michael; Atilgan, Hicret; Collignon, Olivier
2016-03-01
Blindness is a unique model for understanding the role of experience in the development of the brain's functional and anatomical architecture. Documenting changes in the structure of anatomical networks for this population would substantiate the notion that the brain's core network-level organization may undergo neuroplasticity as a result of life-long experience. To examine this issue, we compared whole-brain networks of regional cortical-thickness covariance in early blind and matched sighted individuals. This covariance is thought to reflect signatures of integration between systems involved in similar perceptual/cognitive functions. Using graph-theoretic metrics, we identified a unique mode of anatomical reorganization in the blind that differed from that found for sighted. This was seen in that network partition structures derived from subgroups of blind were more similar to each other than they were to partitions derived from sighted. Notably, after deriving network partitions, we found that language and visual regions tended to reside within separate modules in sighted but showed a pattern of merging into shared modules in the blind. Our study demonstrates that early visual deprivation triggers a systematic large-scale reorganization of whole-brain cortical-thickness networks, suggesting changes in how occipital regions interface with other functional networks in the congenitally blind. Copyright © 2015 The Authors. Published by Elsevier Inc. All rights reserved.
Quantifying TEMPO Redox Polymer Charge Transport toward the Organic Radical Battery.
Karlsson, Christoffer; Suga, Takeo; Nishide, Hiroyuki
2017-03-29
To design new and better organic active battery materials in a rational fashion, fundamental parameters of the charge transport must be studied. Herein we report on the electronic conductivity by electron diffusion in a TEMPO-containing redox polymer, and the reorganization energy of the TEMPO self-exchange in an organic solvent is determined for the first time. The electronic conductivity was 8.5 μS/cm at E 0 and corresponded to a redox hopping mechanism. The apparent electron diffusion coefficient was 1.9 × 10 -9 cm 2 /s at room temperature, and at short times the ion diffusion was limiting with a diffusion coefficient of 6.5 × 10 -10 cm 2 /s. The reorganization energy was determined to be 1.01 eV, indicating a rather polar chemical environment for the TEMPO groups. The implications for the usage of this type of materials in organic energy storage are discussed. As conductivity through 10 μm was demonstrated, we show that, if sufficient swellability can be ensured, charge can be transported through several micrometer thick layers in a battery electrode without any conducting additive.
Method of decomposing radioactive organic solvent wastes
International Nuclear Information System (INIS)
Uki, Kazuo; Ichihashi, Toshio; Hasegawa, Akira; Sato, Tatsuaki
1986-01-01
Purpose: To decompose radioactive organic solvent wastes or radioactive hydrocarbon solvents separated therefrom into organic materials under moderate conditions, as well as greatly decrease the amount of secondary wastes generated. Method: Radioactive organic solvent wastes comprising an organic phosphoric acid ester ingredient and a hydrocarbon ingredient as a diluent therefor, or radioactive hydrocarbon solvents separated therefrom are oxidatively decomposed by hydrogen peroxide in an aqueous phosphoric acid solution of phosphoric acid metal salts finally into organic materials to perform decomposing treatment for the radioactive organic solvent wastes. The decomposing reaction is carried out under relatively moderate conditions and cause less burden to facilities or the likes. Further, since the decomposed liquid after the treatment can be reused for the decomposing reaction as a catalyst solution secondary wastes can significantly be decreased. (Yoshihara, H.)
Bringing Catalysis with Gold Nanoparticles in Green Solvents to Graduate Level Students
Raghuwanshi, Vikram Singh; Wendt, Robert; O'Neill, Maeve; Ochmann, Miguel; Som, Tirtha; Fenger, Robert; Mohrmann, Marie; Hoell, Armin; Rademann, Klaus
2017-01-01
We demonstrate here a novel laboratory experiment for the synthesis of gold nanoparticles (AuNPs) by using a low energy gold-sputtering method together with a modern, green, and biofriendly deep eutectic solvent (DES). The strategy is straightforward, economical, ecofriendly, rapid, and clean. It yields uniform AuNPs of 5 nm in diameter with high…
Permeability of commercial solvents through living human skin
DEFF Research Database (Denmark)
Ursin, C; Hansen, C M; Van Dyk, J W
1995-01-01
A procedure has been developed for measuring the steady state rate of permeation of commercial solvents through living human skin. To get the most consistent results, it was necessary with some solvents to normalize the solvent permeation rate of a given skin sample with its [3H]water permeation...... rate. For other solvents this was not necessary, so the un-normalized data were used. High [3H]water permeation rate also was used as a criterion for "defective" skin samples that gave erroneous permeability rates, especially for solvents having slow permeability. The linearity of the steady state data...... of DMSO and octyl acetate were measured. No octyl acetate was detected and the permeability of DMSO was proportional to its mole fraction in the mixture. The effect of two hours of solvent exposure on the viability of skin (based on DNA synthesis) was measured and found to be very dependent on the solvent....
Constant pH molecular dynamics of proteins in explicit solvent with proton tautomerism.
Goh, Garrett B; Hulbert, Benjamin S; Zhou, Huiqing; Brooks, Charles L
2014-07-01
pH is a ubiquitous regulator of biological activity, including protein-folding, protein-protein interactions, and enzymatic activity. Existing constant pH molecular dynamics (CPHMD) models that were developed to address questions related to the pH-dependent properties of proteins are largely based on implicit solvent models. However, implicit solvent models are known to underestimate the desolvation energy of buried charged residues, increasing the error associated with predictions that involve internal ionizable residue that are important in processes like hydrogen transport and electron transfer. Furthermore, discrete water and ions cannot be modeled in implicit solvent, which are important in systems like membrane proteins and ion channels. We report on an explicit solvent constant pH molecular dynamics framework based on multi-site λ-dynamics (CPHMD(MSλD)). In the CPHMD(MSλD) framework, we performed seamless alchemical transitions between protonation and tautomeric states using multi-site λ-dynamics, and designed novel biasing potentials to ensure that the physical end-states are predominantly sampled. We show that explicit solvent CPHMD(MSλD) simulations model realistic pH-dependent properties of proteins such as the Hen-Egg White Lysozyme (HEWL), binding domain of 2-oxoglutarate dehydrogenase (BBL) and N-terminal domain of ribosomal protein L9 (NTL9), and the pKa predictions are in excellent agreement with experimental values, with a RMSE ranging from 0.72 to 0.84 pKa units. With the recent development of the explicit solvent CPHMD(MSλD) framework for nucleic acids, accurate modeling of pH-dependent properties of both major class of biomolecules-proteins and nucleic acids is now possible. © 2013 Wiley Periodicals, Inc.
Energy Technology Data Exchange (ETDEWEB)
Hatamipour, M.S.; Fakhr Hoseini, S.M.; Tavakkoli, T.; Mehrkesh, A.H. [Chemical Engineering Department, University of Isfahan, Isfahan (Iran)
2010-05-15
Industrial processes are the most energy consuming processes in the world. Modification of these processes helps us with controlling the consumption of energy and minimizing energy loss. Changing raw materials is one of the ways through which we can optimize industrial processes. In this paper, a new solvent mixture (furfural + a co-solvent) was used for the extraction of lubricating base oil from lube-oil cut. It was found that the energy consumption of the new solvent mixture for obtaining a product with the same quality was much lower than the original solvent. By using this new solvent mixture, the operating temperature of the top of tower was reduced by 30 K. This leads to a high reduction in energy consumption in extraction of aromatics from lube oil. At our new extraction process by means of using new solvent mixture, the maximum energy saving was 38% per cubic meter of produced raffinate. (author)
Chlorinated solvents in groundwater of the United States
Moran, M.J.; Zogorski, J.S.; Squillace, P.J.
2007-01-01
Four chlorinated solvents-methylene chloride, perchloroethene (PCE), 1,1,1-trichloroethane, and trichloroethene (TCE)-were analyzed in samples of groundwater taken throughout the conterminous United States by the U.S. Geological Survey. The samples were collected between 1985 and 2002 from more than 5,000 wells. Of 55 volatile organic compounds (VOCs) analyzed in groundwater samples, solvents were among the most frequently detected. Mixtures of solvents in groundwater were common and may be the result of common usage of solvents or degradation of one solvent to another. Relative to other VOCs with Maximum Contaminant Levels (MCLs), PCE and TCE ranked high in terms of the frequencies of concentrations greater than or near MCLs. The probability of occurrence of solvents in groundwater was associated with dissolved oxygen content of groundwater, sources such as urban land use and population density, and hydraulic properties of the aquifer. The results reinforce the importance of understanding the redox conditions of aquifers and the hydraulic properties of the saturated and vadose zones in determining the intrinsic susceptibility of groundwater to contamination by solvents. The results also reinforce the importance of controlling sources of solvents to groundwater. ?? 2007 American Chemical Society.
The role of ultra-fast solvent evaporation on the directed self-assembly of block polymer thin films
Drapes, Chloe; Nelson, G.; Grant, M.; Wong, J.; Baruth, A.
The directed self-assembly of nano-structures in block polymer thin films viasolvent vapor annealing is complicated by several factors, including evaporation rate. Solvent vapor annealing exposes a disordered film to solvent(s) in the vapor phase, increasing mobility and tuning surface energy, with the intention of producing an ordered structure. Recent theoretical predictions reveal the solvent evaporation affects the resultant nano-structuring. In a competition between phase separation and kinetic trapping during drying, faster solvent removal can enhance the propagation of a given morphology into the bulk of the thin film down to the substrate. Recent construction of a purpose-built, computer controlled solvent vapor annealing chamber provides control over forced solvent evaporation down to 15 ms. This is accomplished using pneumatically actuated nitrogen flow into and out of the chamber. Furthermore, in situ spectral reflectance, with 10 ms temporal resolution, monitors the swelling and evaporation. Presently, cylinder-forming polystyrene-block-polylactide thin films were swollen with 40% (by volume) tetrahydrofuran, followed by immediate evaporation under a variety of designed conditions. This includes various evaporation times, ranging from 15 ms to several seconds, and four unique rate trajectories, including linear, exponential, and combinations. Atomic force microscopy reveals specific surface, free and substrate, morphologies of the resultant films, dependent on specific evaporation conditions. Funded by the Clare Boothe Luce Foundation and Nebraska EPSCoR.
International Nuclear Information System (INIS)
Fondeur, F.; Peters, T.; Fink, S.
2012-01-01
The Office of Waste Processing, within the Office of Technology Innovation and Development, is funding the development of an enhanced solvent for deployment at the Savannah River Site for removal of cesium from High Level Waste. The technical effort is collaboration between Oak Ridge National Laboratory (ORNL), Savannah River National Laboratory (SRNL), and Argonne National Laboratory. The first deployment target for the technology is within the Modular Caustic-Side Solvent Extraction Unit (MCU). Deployment of a new chemical within an existing facility requires verification that the chemical components are compatible with the installed equipment. In the instance of a new organic solvent, the primary focus is on compatibility of the solvent with organic polymers used in the facility. This report provides the data from exposing these polymers to the Next Generation Solvent (NGS). The test was conducted over six months. An assessment of the dimensional stability of polymers present in MCU (i.e., PEEK, Grafoil, Tefzel and Isolast) in the modified NGS (where the concentration of LIX(reg s ign)79 and MaxCalix was varied systematically) showed that LIX(reg s ign)79 selectively affected Tefzel and its different grades (by an increase in size and lowering its density). The copolymer structure of Tefzel and possibly its porosity allows for the easier diffusion of LIX(reg s ign)79. Tefzel is used as the seat material in some of the valves at MCU. Long term exposure to LIX(reg s ign)79, may make the valves hard to operate over time due to the seat material (Tefzel) increasing in size. However, since the physical changes of Tefzel in the improved solvent are comparable to the changes in the CSSX baseline solvent, no design changes are needed with respect to the Tefzel seating material. PEEK, Grafoil and Isolast were not affected by LIX(reg s ign)79 and MaxCalix within six months of exposure. The initial rapid weight gain observed in every polymer is assigned to the finite and
Energy Technology Data Exchange (ETDEWEB)
Fondeur, F.; Peters, T.; Fink, S.
2012-01-17
The Office of Waste Processing, within the Office of Technology Innovation and Development, is funding the development of an enhanced solvent for deployment at the Savannah River Site for removal of cesium from High Level Waste. The technical effort is collaboration between Oak Ridge National Laboratory (ORNL), Savannah River National Laboratory (SRNL), and Argonne National Laboratory. The first deployment target for the technology is within the Modular Caustic-Side Solvent Extraction Unit (MCU). Deployment of a new chemical within an existing facility requires verification that the chemical components are compatible with the installed equipment. In the instance of a new organic solvent, the primary focus is on compatibility of the solvent with organic polymers used in the facility. This report provides the data from exposing these polymers to the Next Generation Solvent (NGS). The test was conducted over six months. An assessment of the dimensional stability of polymers present in MCU (i.e., PEEK, Grafoil, Tefzel and Isolast) in the modified NGS (where the concentration of LIX{reg_sign}79 and MaxCalix was varied systematically) showed that LIX{reg_sign}79 selectively affected Tefzel and its different grades (by an increase in size and lowering its density). The copolymer structure of Tefzel and possibly its porosity allows for the easier diffusion of LIX{reg_sign}79. Tefzel is used as the seat material in some of the valves at MCU. Long term exposure to LIX{reg_sign}79, may make the valves hard to operate over time due to the seat material (Tefzel) increasing in size. However, since the physical changes of Tefzel in the improved solvent are comparable to the changes in the CSSX baseline solvent, no design changes are needed with respect to the Tefzel seating material. PEEK, Grafoil and Isolast were not affected by LIX{reg_sign}79 and MaxCalix within six months of exposure. The initial rapid weight gain observed in every polymer is assigned to the finite and
Saif, Mari; Widom, Julia R; Xu, Senmiao; Abbey, Eric R; Liu, Shih-Yuan; Marcus, Andrew H
2015-06-25
Fluorescent analogues of the indole side chain of tryptophan can be useful spectroscopic probes of protein-protein and protein-DNA interactions. Here we present linear dichroism and solvent-dependent spectroscopic studies of two fluorescent analogues of indole, in which the organic C═C unit is substituted with the isosteric inorganic B-N unit. We studied the so-called "external" BN indole, which has C2v symmetry, and the "fused" BN indole with Cs symmetry. We performed a combination of absorption and fluorescence spectroscopy, ultraviolet linear dichroism (UV-LD) in stretched poly(ethylene) (PE) films, and quantum chemical calculations on both BN indole compounds. Our measurements allowed us to characterize the degree of alignment for both molecules in stretched PE films. We thus determined the orientations and magnitudes of the two lowest energy electric dipole transition moments (EDTMs) for external BN indole, and the two lowest energy EDTMs for fused BN indole within the 30 000-45 000 cm(-1) spectral range. We compared our experimental results to those of quantum chemical calculations using standard density functional theory (DFT). Our theoretical predictions for the low-energy EDTMs are in good agreement with our experimental data. The absorption and fluorescence spectra of the external and the fused BN indoles are sensitive to solvent polarity. Our results indicate that the fused BN indole experiences much greater solvation interactions with polar solvents than does the external BN indole.
Solvent purification with high-porosity (macroreticular) ion-exchange resin
International Nuclear Information System (INIS)
McKibben, J.M.
Numerous solvent degradation products exist in all of our process solvents that are not efficiently removed in the routine solvent washing operation. Tests indicate that a relatively new type of resin - variously called high-porosity, macroreticular, or macroporous resin - removes at least some of these persistent chemicals and substantially improves the quality of any TBP process solvent. A plant test is proposed for the purification of the first cycle solvent of the HM process, in which a loop will be installed to draw a small side stream of solvent from the washed solvent hold tank (904), pass it through a 2.7 ft 3 resin column, and return it to the same tank
Process for hydrogenating coal and coal solvents
Tarrer, Arthur R.; Shridharani, Ketan G.
1983-01-01
A novel process is described for the hydrogenation of coal by the hydrogenation of a solvent for the coal in which the hydrogenation of the coal solvent is conducted in the presence of a solvent hydrogenation catalyst of increased activity, wherein the hydrogenation catalyst is produced by reacting ferric oxide with hydrogen sulfide at a temperature range of 260.degree. C. to 315.degree. C. in an inert atmosphere to produce an iron sulfide hydrogenation catalyst for the solvent. Optimally, the reaction temperature is 275.degree. C. Alternately, the reaction can be conducted in a hydrogen atmosphere at 350.degree. C.
COMPUTER-AIDED SOLVENT DESIGN FOR POLLUTION PREVENTION: PARIS II
Solvent substitution is an attractive way of elijminating the use of regulated solvents because it usually does not require major chanages in existing processes, equipment or operations. Successful solvent substitution is dependent on finding solvents that are as effective or be...
Solvent effects on ion-receptor interactions in the presence of an external electric field.
Novák, Martin; Foroutan-Nejad, Cina; Marek, Radek
2016-11-09
In this work we investigated the influence of an external electric field on the arrangement of the solvent shells around ions interacting with a carbon-based receptor. Our survey reveals that the mechanism of interaction between a monoatomic ion and a π-type ion receptor varies by the variation in the solvent polarity, the nature of the ion, and the strength of the external field. The characteristics of the ion-surface interaction in nonpolar solvents are similar to those observed in a vacuum. However, in water, we identified two mechanisms. Soft and polarizable ions preferentially interact with the π-receptor. In contrast, two bonded states were found for hard ions. A fully solvated ion, weakly interacting with the receptor at weak field, and a strong π-complex at the strong-field regime were identified. An abrupt variation in the potential energy surface (PES) associated with the rearrangement of the solvation shell on the surface of the receptor induced by an external field was observed both in implicit and explicit solvent environments. The electric field at which the solvation shell breaks is proportional to the hardness of the ion as has been suggested recently based on experimental observations.
Reduction of organic solvent emission by industrial use of electron-beam curable coatings
International Nuclear Information System (INIS)
Haering, E.
1982-01-01
Most industrial finishing processes operate by the use of liquid organic coating materials drying by solvent evaporation and subsequent chemical crosslinking reactions, in many cases also releasing cleavage products. These organic emissions contribute to air pollution and therefore many countries have issued restrictions in order to protect the environment. Complementary to other modern methods for reducing this problem, radiation chemistry enables an approach by radical chain polymerization which can be induced by exposure to electron radiation. This procedure is known as electron-beam curing of coatings or the EBC process. It utilizes well-developed accelerator equipment with voltages of 150 to 400kV at a minimum energy consumption. There is no necessity to use irradiation facilities based on the decay of radioisotopes. Free radical polymerization requires unsaturated resins as pain binders and polymerizable liquid compounds (monomers) as reactive diluents. Their crosslinking yields a high molecular network, the coating, without any emission of organic solvents or cleavage products. Moreover, the radiochemical formation of the paint film occurs extremely rapidly. The technical application of EBC coatings began by coating automotive plastic parts; a little later the finishing of wood products gained more industrial use as a non-polluting and energy-saving coating technology. Application methods in coating plastic foils in combination with vacuum metallizing and the production of decorative laminating papers for furniture followed. In 1981 new EBC pilot lines were installed for curing top coats on PVC foil and also for the coating of prefinished steel wheels for automobiles. In comparison with conventional solvent-based methods the industrial EBC process results in a nearly complete reduction of organic solvent emission avoiding air pollution and saving valuable petrochemical raw materials. This paper reviews the development of EBC during the last decade. (author)
Energy Technology Data Exchange (ETDEWEB)
Peters, T. B. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)
2017-10-06
An Extraction, Scrub, and Strip (ESS) test was performed on a sample of Salt Waste Processing Facility (SWPF) Caustic-Side Solvent Extraction (CSSX) solvent and salt simulant to determine cesium distribution ratios (D(Cs)), and cesium concentration in the strip effluent (SE) and decontaminated salt solution (DSS) streams; this data will be used by Parsons to help determine if the solvent is qualified for use at the SWPF. The ESS test showed acceptable performance of the solvent for extraction, scrub, and strip operations. The extraction D(Cs) measured 12.5, exceeding the required value of 8. This value is consistent with results from previous ESS tests using similar solvent formulations. Similarly, scrub and strip cesium distribution ratios fell within acceptable ranges. This revision was created to correct an error. The previous revision used an incorrect set of temperature correction coefficients which resulted in slight deviations from the correct D(Cs) results.
Almandoz, M. C.; Sancho, M. I.; Blanco, S. E.
2014-01-01
The solvatochromic behavior of sulfamethoxazole (SMX) was investigated using UV-vis spectroscopy and DFT methods in neat and binary solvent mixtures. The spectral shifts of this solute were correlated with the Kamlet and Taft parameters (α, β and π*). Multiple lineal regression analysis indicates that both specific hydrogen-bond interaction and non specific dipolar interaction play an important role in the position of the absorption maxima in neat solvents. The simulated absorption spectra using TD-DFT methods were in good agreement with the experimental ones. Binary mixtures consist of cyclohexane (Cy)-ethanol (EtOH), acetonitrile (ACN)-dimethylsulfoxide (DMSO), ACN-dimethylformamide (DMF), and aqueous mixtures containing as co-solvents DMSO, ACN, EtOH and MeOH. Index of preferential solvation was calculated as a function of solvent composition and non-ideal characteristics are observed in all binary mixtures. In ACN-DMSO and ACN-DMF mixtures, the results show that the solvents with higher polarity and hydrogen bond donor ability interact preferentially with the solute. In binary mixtures containing water, the SMX molecules are solvated by the organic co-solvent (DMSO or EtOH) over the whole composition range. Synergistic effect is observed in the case of ACN-H2O and MeOH-H2O, indicating that at certain concentrations solvents interact to form association complexes, which should be more polar than the individual solvents of the mixture.