Agglomeration of Celecoxib by Quasi Emulsion Solvent Diffusion Method: Effect of Stabilizer
Directory of Open Access Journals (Sweden)
Maryam Maghsoodi
2016-12-01
Full Text Available Purpose: The quasi-emulsion solvent diffusion (QESD has evolved into an effective technique to manufacture agglomerates of API crystals. Although, the proposed technique showed benefits, such as cost effectiveness, that is considerably sensitive to the choice of a stabilizer, which agonizes from a absence of systemic understanding in this field. In the present study, the combination of different solvents and stabilizers were compared to investigate any connections between the solvents and stabilizers. Methods: Agglomerates of celecoxib were prepared by QESD method using four different stabilizers (Tween 80, HPMC, PVP and SLS and three different solvents (methyl acetate, ethyl acetate and isopropyl acetate. The solid state of obtained particles was investigated by differential scanning calorimetry (DSC and Fourier transform infrared (FT-IR spectroscopy. The agglomerated were also evaluated in term of production yield, distribution of particles and dissolution behavior. Results: The results showed that the effectiveness of stabilizer in terms of particle size and particle size distribution is specific to each solvent candidate. A stabilizer with a lower HLB value is preferred which actually increased its effectiveness with the solvent candidates with higher lipophilicity. HPMC appeared to be the most versatile stabilizer because it showed a better stabilizing effect compared to other stabilizers in all solvents used. Conclusion: This study demonstrated that the efficiency of stabilizers in forming the celecoxib agglomerates by QESD was influenced by the HLB of the stabilizer and lipophilicity of the solvents.
Belyaev, V. P.; Mishchenko, S. V.; Belyaev, P. S.
2018-01-01
Ensuring non-destructive testing of products in industry is an urgent task. Most of the modern methods for determining the diffusion coefficient in porous materials have been developed for bodies of a given configuration and size. This leads to the need for finished products destruction to make experimental samples from them. The purpose of this study is the development of a dynamic method that allows operatively determine the diffusion coefficient in finished products from porous materials without destroying them. The method is designed to investigate the solvents diffusion coefficient in building constructions from materials having a porous structure: brick, concrete and aerated concrete, gypsum, cement, gypsum or silicate solutions, gas silicate blocks, heat insulators, etc. A mathematical model of the method is constructed. The influence of the design and measuring device operating parameters on the method accuracy is studied. The application results of the developed method for structural porous products are presented.
Directory of Open Access Journals (Sweden)
R Dinarvand
2008-09-01
Full Text Available Background: The inherent shortcomings of conventional drug delivery systems containing estrogens and the potential of nanoparticles (NPs have offered tremendous scope for investigation. Although polymeric NPs have been used as drug carriers for many active agents, the use of appropriate polymer and method of NP preparation to overcome different challenges is very important. Materials and methods: Poly lactide-co-glycolide (PLGA NPs containing estradiol valerate were prepared by the modified spontaneous emulsification solvent diffusion method. Several parameters including the drug/polymer ratios in range of 2.5-10%, poly vinyl alcohol (PVA in concentration of 0-4% as stabilizer and internal phase volume and composition were examined to optimize formulation. The size distribution and morphology of the NPs, encapsulation efficacy and in vitro release profile in phosphate buffer medium (pH 7.4 during 12 hrs were then investigated. Results: The NPs prepared in this study were spherical with a relatively mono-dispersed size distribution. By adjustment of the process parameters, the size and the drug encapsulation efficacy as well as the drug release kinetics can be optimally controlled. The mean particle size of the best formula with encapsulation efficiency of 100% was 175 ± 19, in which release profile was best fitted to Higuchi's model of release which showed that release mechanism was mainly controlled by diffusion of the drug to the release medium. Conclusion: According to the size and surface properties of the prepared particles, it may be concluded that they are a good formulation for non-parenteral routes of administration.
Directory of Open Access Journals (Sweden)
Yodthong Baimark
2013-01-01
Full Text Available Polysaccharide-based microspheres of chitosan, starch, and alginate were prepared by the water-in-oil emulsion solvent diffusion method for use as drug carriers. Blue dextran was used as a water-soluble biomacromolecular drug model. Scanning electron microscopy showed sizes of the resultant microspheres that were approximately 100 μm or less. They were spherical in shape with a rough surface and good dispersibility. Microsphere matrices were shown as a sponge. Drug loading efficiencies of all the microspheres were higher than 80%, which suggested that this method has potential to prepare polysaccharide-based microspheres containing a biomacromolecular drug model for drug delivery applications.
DEFF Research Database (Denmark)
Cui, Fude; Yang, Mingshi; Jiang, Yanyan
2003-01-01
crystallization technique, i.e. quasi-emulsion solvent diffusion method. The factors of effect on micromeritic properties and release profiles of the resultant microspheres were investigated. And the bioavailability of nitrendipine microspheres was evaluated in six healthy dogs. The results showed...... that the particle size of microspheres was determined mainly by the agitation speed. The dissolution rate of nitrendipine from microspheres was enhanced significantly with increasing the amount of dispersing agents, and sustained by adding retarding agents. The release rate of microspheres could be controlled...
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.)
Chao, Keh-Ping; Wang, Ping; Wang, Ya-Ting
2007-04-02
The chemical resistance of eight organic solvents in high density polyethylene (HDPE) geomembrane has been investigated using the ASTM F739 permeation method and the immersion test at different temperatures. The diffusion of the experimental organic solvents in HDPE geomembrane was non-Fickian kinetic, and the solubility coefficients can be consistent with the solubility parameter theory. The diffusion coefficients and solubility coefficients determined by the ASTM F739 method were significantly correlated to the immersion tests (pHDPE as barriers in the field.
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.
International Nuclear Information System (INIS)
Hayamizu, Kikuko; Aihara, Yuichi
2004-01-01
Two binary mixed solvent systems typically used for lithium batteries were studied by measuring the self-diffusion coefficients of the solvent, lithium ion and anion, independently by using the multi-nuclear pulsed field-gradient spin-echo (PGSE) 1 H, 7 Li and 19 F NMR method. One system was propylene carbonate (PC) and diethyl carbonate (DEC) system and the other binary system was PC and 1,2-dimethoxyethane (DME), and the lithium salt used was LiN(SO 2 CF 3 ) 2 (LiTFSI). The relative ratio of the PC was changed from zero (pure DME and DEC) to 100% (pure PC) in the DME-PC and the DEC-PC systems, respectively. The self-diffusion coefficients of the solvents were measured with and without the lithium salt, and the two solvents had almost the same diffusion coefficient in the DEC-PC system, while DME diffused faster than PC in the DME-PC system. In the electrolytes the solvents diffused the fastest, followed by the anion with the lithium ion diffusing the slowest. The degree of ion dissociation was estimated for each electrolyte by comparing the ionic conductivities estimated from the ion diffusion and those measured directly by the electrochemical method
Improved Purex solvent scrubbing methods
International Nuclear Information System (INIS)
Mailen, J.C.; Tallent, O.K.
1984-01-01
Studies of hydrazine and hydroxylamine salts as solvent scrubbing agents that can be decomposed into gases are summarized. Results from testing of countercurrent scrubbers and solid sorber columns that produce lesser amounts of permanent salts are reported. The status of studies of the acid-degradation of paraffin diluent and the options for removal of long-chain organic acids is given
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.)
On the diffusion of alpha-helical proteins in solvents
Barredo, Wilson I.; Bornales, Jinky B.; Bernido, Christopher C.; Aringa, Henry P.
2015-01-01
The winding probability function for a biopolymer diffusing in a crowded cell is obtained with the drift coefficient f(s) involving Bessel functions of general form f(s) = kJ2p+1 (νs). The variable s is the length along the chain and ν is a constant which can be used to simulate the frequency of appearance of a certain type of amino acid. Application of a particular case p = 3 to protein chains is carried out for different alpha helical proteins found in the Protein Data Bank (PDB). Analysis of our results leads us to an empirical formula that can be used to conveniently predict k/D and ν, where D is the diffusion coefficient of various α-helical proteins in solvents.
Lange, Jeffrey J; Culbertson, Christopher T; Higgins, Daniel A
2008-12-15
Single molecule microscopic and spectroscopic methods are employed to probe the mobility and physical entrapment of dye molecules in dry and solvent-loaded poly(dimethylsiloxane) (PDMS) films. PDMS films of approximately 220 nm thickness are prepared by spin casting dilute solutions of Sylgard 184 onto glass coverslips, followed by low temperature curing. A perylene diimide dye (BPPDI) is used to probe diffusion and molecule-matrix interactions. Two classes of dye-loaded samples are investigated: (i) those incorporating dye dispersed throughout the films ("in film" samples) and (ii) those in which the dye is restricted primarily to the PDMS surface ("on film" samples). Experiments are performed under dry nitrogen and at various levels of isopropyl alcohol (IPA) loading from the vapor phase. A PDMS-coated quartz-crystal microbalance is employed to monitor solvent loading and drying of the PDMS and to ensure equilibrium conditions are achieved. Single molecules are shown to be predominantly immobile under dry conditions and mostly mobile under IPA-saturated conditions. Quantitative methods for counting the fluorescent spots produced by immobile single molecules in optical images of the samples demonstrate that the population of mobile molecules increases nonlinearly with IPA loading. Even under IPA saturated conditions, the population of fixed molecules is found to be greater than zero and is greatest for "in film" samples. Fluorescence correlation spectroscopy is used to measure the apparent diffusion coefficient for the mobile molecules, yielding a mean value of D = 1.4(+/-0.4) x 10(-8) cm(2)/s that is virtually independent of IPA loading and sample class. It is concluded that a nonzero population of dye molecules is physically entrapped within the PDMS matrix under all conditions. The increase in the population of mobile molecules under high IPA conditions is attributed to the filling of film micropores with solvent, rather than by incorporation of molecularly
International Nuclear Information System (INIS)
Wen, Y.; Bryan, J.; Kantzas, A.
2005-01-01
Use of solvents for the extraction of heavy oil and bitumen appears to be an increasingly feasible technology. Both vapour extraction and direct solvent injection are considered for conventional exploration and production schemes, while solvent dilution of bitumen is a standard technique in oil sands mining. Mass transfer between solvent and bitumen is a poorly understood process. In some cases, it is totally ignored compared to viscous force effects. In other cases, phenomenological estimations of diffusion and dispersion coefficients are used. Low field NMR has been used successfully in determining both solvent content and viscosity reduction in heavy oil and bitumen mixtures with various solvents. As a solvent comes into contact with a heavy oil or bitumen sample, the mobility of hydrogen bearing molecules of both solvent and oil changes. These changes are detectable through changes in the NMR relaxation characteristics of both solvent and oil. Relaxation changes can then be correlated to mass flux and concentration changes. Based on Fick's Second Law, a diffusion coefficient, which is independent of concentration, was calculated against three oils and six solvents. (author)
Directory of Open Access Journals (Sweden)
Hironobu Saito
2018-06-01
Full Text Available Dynamics of solvent molecules restricted in poly (acryl amide gels immersed in solvent mixtures of acetone–, 1,4-dioxane–, and dimethyl sulfoxide–water were analyzed by the time domain reflectometry method of dielectric spectroscopy and the pulse field gradient method of nuclear magnetic resonance. Restrictions of dynamic behaviors of solvent molecules were evaluated from relaxation parameters such as the relaxation time, its distribution parameter, and the relaxation strength obtained by dielectric measurements, and similar behaviors with polymer concentration dependences for the solutions were obtained except for the high polymer concentration in collapsed gels. Scaling analyses for the relaxation time and diffusion coefficient respectively normalized by those for bulk solvent suggested that the scaling exponent determined from the scaling variable defined as a ratio of the size of solvent molecule to mesh size of polymer networks were three and unity, respectively, except for collapsed gels. The difference in these components reflects characteristic molecular interactions in the rotational and translational diffusions, and offered a physical picture of the restriction of solvent dynamics. A universal treatment of slow dynamics due to the restriction from polymer chains suggests a new methodology of characterization of water structures.
Method for Predicting Solubilities of Solids in Mixed Solvents
DEFF Research Database (Denmark)
Ellegaard, Martin Dela; Abildskov, Jens; O'Connell, J. P.
2009-01-01
A method is presented for predicting solubilities of solid solutes in mixed solvents, based on excess Henry's law constants. The basis is statistical mechanical fluctuation solution theory for composition derivatives of solute/solvent infinite dilution activity coefficients. Suitable approximatio...
Diffusivities, viscosities, and conductivities of solvent-free ionically grafted nanoparticles
Hong, Bingbing; Panagiotopoulos, Athanassios Z.
2013-01-01
A new class of conductive composite materials, solvent-free ionically grafted nanoparticles, were modeled by coarse-grained molecular dynamics methods. The grafted oligomeric counterions were observed to migrate between different cores, contributing to the unique properties of the materials. We investigated the dynamics by analyzing the dependence on temperature and structural parameters of the transport properties (self-diffusion coefficients, viscosities and conductivities) and counterion migration kinetics. Temperature dependence of all properties follows the Arrhenius equation, but chain length and grafting density have distinct effects on different properties. In particular, structural effects on the diffusion coefficients are described by the Rouse model and the theory of nanoparticles diffusing in polymer solutions, viscosities are strongly influenced by clustering of cores, and conductivities are dominated by the motions of oligomeric counterions. We analyzed the migration kinetics of oligomeric counterions in a manner analogous to unimer exchange between micellar aggregates. The counterion migrations follow the "double-core" mechanism and are kinetically controlled by neighboring-core collisions. © 2013 The Royal Society of Chemistry.
Method for Selection of Solvents for Promotion of Organic Reactions
DEFF Research Database (Denmark)
Gani, Rafiqul; Jiménez-González, Concepción; Constable, David J.C.
2005-01-01
is to produce, for a given reaction, a short list of chemicals that could be considered as potential solvents, to evaluate their performance in the reacting system, and, based on this, to rank them according to a scoring system. Several examples of application are given to illustrate the main features and steps......A method to select appropriate green solvents for the promotion of a class of organic reactions has been developed. The method combines knowledge from industrial practice and physical insights with computer-aided property estimation tools for selection/design of solvents. In particular, it employs...... estimates of thermodynamic properties to generate a knowledge base of reaction, solvent and environment related properties that directly or indirectly influence the rate and/or conversion of a given reaction. Solvents are selected using a rules-based procedure where the estimated reaction-solvent properties...
Method of purifying phosphoric acid after solvent extraction
International Nuclear Information System (INIS)
Kouloheris, A.P.; Lefever, J.A.
1979-01-01
A method of purifying phosphoric acid after solvent extraction is described. The phosphoric acid is contacted with a sorbent which sorbs or takes up the residual amount of organic carrier and the phosphoric acid separated from the organic carrier-laden sorbent. The method is especially suitable for removing residual organic carrier from phosphoric acid after solvent extraction uranium recovery. (author)
Method of removing deterioration product in hydrocarbon type solvent
International Nuclear Information System (INIS)
Ito, Yoshifumi; Takashina, Toru; Murasawa, Kenji.
1988-01-01
Purpose: To remarkably reduce radioactive wastes by bringing adsorbents comprising titanium oxide and/or zirconium oxide into contact with hydrocarbon type solvents. Method: In a nuclear fuel re-processing step, an appropriate processing is applied to extraction solvents suffering from radioactive degradation, to separate the hydrocarbon solvents and store them in a solvent tank. Then, titanium oxide and/or zirconium oxide adsorbents are continuously mixed and agitated therewith to adsorb degradation products on the adsorbents. Then, they are introduced with adsorbent separators to recover purified hydrocarbon type solvents. Meanwhile, the separated adsorbents are discharged from pipeways. This enables to regenerate the hydrocarbon type solvents for reuse, as well as remarkably reduce the radioactive wastes. (Takahashi, M.)
Prediction of Solvent Physical Properties using the Hierarchical Clustering Method
Recently a QSAR (Quantitative Structure Activity Relationship) method, the hierarchical clustering method, was developed to estimate acute toxicity values for large, diverse datasets. This methodology has now been applied to the estimate solvent physical properties including sur...
Gervasio, Michelle; Lu, Kathy; Davis, Richey
2015-09-15
This study is the first that focuses on solvent migration in a polydimethylsiloxane (PDMS) stamp during the imprint lithography of ZnO-poly(methyl methacrylate) (PMMA) hybrid suspensions. Using suspensions with varying solids loading levels and ZnO/PMMA ratios, the uptake of the anisole solvent in the stamp is evaluated as a function of time. Laser confocal microscopy is employed as a unique technique to measure the penetration depth of the solvent into the stamp. The suspension solids loading affects the anisole saturation depth in the PDMS stamp. For the suspensions with low solids loading, the experimental data agree with the model for non-Fickian diffusion through a rubbery-elastic polymer. For the suspensions with high solids loading, the data agree more with a sigmoidal diffusion curve, reflecting the rubbery-viscous behavior of a swelling polymer. This difference is due to the degree of swelling in the PDMS. Higher solids loadings induce more swelling because the rate of anisole diffusing into the stamp is increased, likely due to the less dense buildup of the solids as the suspension dries.
Measuring methods of matrix diffusion
International Nuclear Information System (INIS)
Muurinen, A.; Valkiainen, M.
1988-03-01
In Finland the spent nuclear fuel is planned to be disposed of at large depths in crystalline bedrock. The radionuclides which are dissolved in the groundwater may be able to diffuse into the micropores of the porous rock matrix and thus be withdrawn from the flowing water in the fractures. This phenomenon is called matrix diffusion. A review over matrix diffusion is presented in the study. The main interest is directed to the diffusion of non-sorbing species. The review covers diffusion experiments and measurements of porosity, pore size, specific surface area and water permeability
Comparative study of aqueous and solvent methods for cleaning metals
International Nuclear Information System (INIS)
Briggs, J.L.; Goad, H.A.
1976-01-01
Studies were performed to determine the comparative effectiveness of solvent and aqueous detergent methods for cleaning various metals. The metals investigated included 304L stainless steel, beryllium, uranium-6.5 wt percent niobium alloy, and unalloyed uranium ( 238 U). The studies were initiated in response to governmental regulations restricting the use of some chlorinated solvents. Results showed that aqueous detergent cleaning was more effective than solvents, i.e. trichloroethylene and methyl chloroform, for the removal of light industrial soils. The subsequent adoption of aqueous cleaning at this plant has facilitated waste disposal, which contributed to recorded economic savings. The controlled use of aqueous detergents is environmentally acceptable and has decreased the hazards of fire and toxicity that are generally associated with solvents. 8 tables, 15 figures
Mutual diffusion coefficient models for polymer-solvent systems based on the Chapman-Enskog theory
Directory of Open Access Journals (Sweden)
R. A. Reis
2004-12-01
Full Text Available There are numerous examples of the importance of small molecule migration in polymeric materials, such as in drying polymeric packing, controlled drug delivery, formation of films, and membrane separation, etc. The Chapman-Enskog kinetic theory of hard-sphere fluids with the Weeks-Chandler-Andersen effective hard-sphere diameter (Enskog-WCA has been the most fruitful in diffusion studies of simple fluids and mixtures. In this work, the ability of the Enskog-WCA model to describe the temperature and concentration dependence of the mutual diffusion coefficient, D, for a polystyrene-toluene system was evaluated. Using experimental diffusion data, two polymer model approaches and three mixing rules for the effective hard-sphere diameter were tested. Some procedures tested resulted in models that are capable of correlating the experimental data with the refereed system well for a solvent mass fraction greater than 0.3.
Direct measurement for organic solvents diffusion using ultra-sensitive optical resonator
Ali, Amir R.; Elias, Catherine M.
2017-06-01
In this paper, novel techniques using ultra-sensitive chemical optical sensor based on whispering gallery modes (WGM) are proposed through two different configurations. The first one will use a composite micro-sphere, when the solvent interacts with the polymeric optical sensors through diffusion the sphere start to swallow that solvent. In turn, that leads to change the morphology and mechanical properties of the polymeric spheres. Also, these changes could be measured by tracking the WGM shifts. Several experiments were carried out to study the solvent induced WGM shift using microsphere immersed in a solvent atmosphere. It can be potentially used for sensing the trace organic solvents like ethanol and methanol. The second configuration will use a composite beam nitrocellulose composite (NC) structure that acts as a sensing element. In this configuration, a beam is anchored to a substrate in one end, and the other end is compressing the polymeric sphere causing a shift in its WGM. When a chemical molecule is attached to the beam, the resonant frequency of the cantilever will be changed for a certain amount. By sensing this certain resonant frequency change, the existence of a single chemical molecule can be detected. A preliminary experimental model is developed to describe the vibration of the beam structure. The resonant frequency change of the cantilever due to attached mass is examined imperially using acetone as an example. Breath diagnosis can use this configuration in diabetic's diagnosis. Since, solvent like acetone concentration in human breath leads to a quick, convenient, accurate and painless breath diagnosis of diabetics. These micro-optical sensors have been examined using preliminary experiments to fully investigate its response. The proposed chemical sensor can achieve extremely high sensitivity in molecular level.
Mathematical methods for diffusion MRI processing
International Nuclear Information System (INIS)
Lenglet, C.; Lenglet, C.; Sapiro, G.; Campbell, J.S.W.; Pike, G.B.; Campbell, J.S.W.; Siddiqi, K.; Descoteaux, M.; Haro, G.; Wassermann, D.; Deriche, R.; Wassermann, D.; Anwander, A.; Thompson, P.M.
2009-01-01
In this article, we review recent mathematical models and computational methods for the processing of diffusion Magnetic Resonance Images, including state-of-the-art reconstruction of diffusion models, cerebral white matter connectivity analysis, and segmentation techniques. We focus on Diffusion Tensor Images (DTI) and Q-Ball Images (QBI). (authors)
Captive solvent methods for fast, simple carbon-11 radioalkylations
International Nuclear Information System (INIS)
Jewett, D.M.; Mangner, T.J.; Watkins, G.L.
1991-01-01
Carbon-11 labeled radiopharmaceuticals for receptor studies usually require final purification by high performance liquid chromatography (HPLC). A significant simplification of the apparatus is possible if the radiolabeling reaction can be done directly in the HPLC injection circuit. Captive solvent methods in which the reaction is done in a small volume of solvent absorbed in a porous solid matrix are a general approach to this problem. For N-methylations with [ 11 C] methyl iodide, a basic catalyst may be incorporated in the polymeric or alumina solid phase. Reaction volumes are from 20 to 100 ML. Often no heating or cooling of the reaction column is necessary. The syntheses of [ 11 C]PK11195 and [ 11 C] flumazenil are described to illustrate some of the advantages and limitations of captive solvent methods
Preparation and Characterization of Astaxanthin Nanoparticles by Solvent-Diffusion Technique
International Nuclear Information System (INIS)
Anarjan, N.; Tan, C.P.
2011-01-01
In this work, astaxanthin nanoparticles were prepared in aqueous media using solvent-diffusion technique. Sodium caseinate, gelatin, Polysorbate 20 and gum Arabic were selected as different food grade surface active molecules for the stabilization of the produced nanoparticles. Results showed that among produced astaxanthin nanoparticles, the Polysorbate 20-stabilized nanoparticles showed the smallest particle size; gum Arabic-stabilized nanoparticles had the smallest polydispersity index and highest physical stability in simulated gastric fluid (SGF); and those stabilized using gelatin had the highest zeta potential. Sodium caseinate stabilized nanoparticles had the highest astaxanthin content in fresh samples as compared to other prepared nano dispersions. (author)
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.
Apparatus and method for removing solvent from carbon dioxide in resin recycling system
Bohnert, George W [Harrisonville, MO; Hand, Thomas E [Lee's Summit, MO; DeLaurentiis, Gary M [Jamestown, CA
2009-01-06
A two-step resin recycling system and method solvent that produces essentially contaminant-free synthetic resin material. The system and method includes one or more solvent wash vessels to expose resin particles to a solvent, the solvent contacting the resin particles in the one or more solvent wash vessels to substantially remove contaminants on the resin particles. A separator is provided to separate the solvent from the resin particles after removal from the one or more solvent wash vessels. The resin particles are next exposed to carbon dioxide in a closed loop carbon dioxide system. The closed loop system includes a carbon dioxide vessel where the carbon dioxide is exposed to the resin, substantially removing any residual solvent remaining on the resin particles after separation. A separation vessel is also provided to separate the solvent from the solvent laden carbon dioxide. Both the carbon dioxide and the solvent are reused after separation in the separation vessel.
Diffusion weighted imaging by MR method
International Nuclear Information System (INIS)
Horikawa, Yoshiharu; Naruse, Shoji; Ebisu, Toshihiko; Tokumitsu, Takuaki; Ueda, Satoshi; Tanaka, Chuzo; Higuchi, Toshihiro; Umeda, Masahiro.
1993-01-01
Diffusion weighted magnetic resonance imaging is a recently developed technique used to examine the micromovement of water molecules in vivo. We have applied this technique to examine various kinds of brain diseases, both experimentally and clinically. The calculated apparent diffusion coefficient (ADC) in vivo showed reliable values. In experimentally induced brain edema in rats, the pathophysiological difference of the type of edema (such as cytotoxic, and vasogenic) could be differentiated on the diffusion weighted MR images. Cytotoxic brain edema showed high intensity (slower diffusion) on the diffusion weighted images. On the other hand, vasogenic brain edema showed a low intensity image (faster diffusion). Diffusion anisotropy was demonstrated according to the direction of myelinated fibers and applied motion proving gradient (MPG). This anisotropy was also demonstrated in human brain tissue along the course of the corpus callosum, pyramidal tract and optic radiation. In brain ischemia cases, lesions were detected as high signal intensity areas, even one hour after the onset of ischemia. Diffusion was faster in brain tumor compared with normal brain. Histological differences were not clearly reflected by the ADC value. In epidermoid tumor cases, the intensity was characteristically high, was demonstrated, and the cerebrospinal fluid border was clearly demonstrated. New clinical information obtainable with this molecular diffusion method will prove to be useful in various clinical studies. (author)
International Nuclear Information System (INIS)
Okparanma, Reuben N.; Coulon, Frederic; Mouazen, Abdul M.
2014-01-01
In this study, we demonstrate that partial least-squares regression analysis with full cross-validation of spectral reflectance data estimates the amount of polycyclic aromatic hydrocarbons in petroleum-contaminated tropical rainforest soils. We applied the approach to 137 field-moist intact soil samples collected from three oil spill sites in Ogoniland in the Niger Delta province (5.317°N, 6.467°E), Nigeria. We used sequential ultrasonic solvent extraction–gas chromatography as the reference chemical method. We took soil diffuse reflectance spectra with a mobile fibre-optic visible and near-infrared spectrophotometer (350–2500 nm). Independent validation of combined data from studied sites showed reasonable prediction precision (root-mean-square error of prediction = 1.16–1.95 mg kg −1 , ratio of prediction deviation = 1.86–3.12, and validation r 2 = 0.77–0.89). This suggests that the methodology may be useful for rapid assessment of the spatial variability of polycyclic aromatic hydrocarbons in petroleum-contaminated soils in the Niger Delta to inform risk assessment and remediation. -- Highlights: • We model NIR diffuse reflectance spectra for PAH prediction in contaminated soils. • Soil diffuse reflectance decreases with increasing PAH concentration. • Mechanism of prediction relies on co-variation of PAH with other soil properties. • Positions of important wavelengths are largely similar for studied sites. • Positive regression coefficients around 1647 nm show a link to PAH. -- This approach may be used to collect large spatial data at reduced cost and time to assess the variability of polycyclic aromatic hydrocarbons in petroleum release sites
Nonhazardous solvent composition and method for cleaning metal surfaces
International Nuclear Information System (INIS)
Googin, J.M.; Simandl, R.F.; Thompson, L.M.
1993-01-01
A solvent composition for displacing greasy and oily contaminants as well as water and/or aqueous residue from metallic surfaces, especially surfaces of radioactive materials so that such surfaces can be wiped clean of the displaced contaminants, water and/or aqueous residue. The solvent composition consists essentially of a blend of nonpolar aliphatic hydrocarbon solvent having a minimum flash point of about 140 F and 2 to 25 volume percent of a polar solvent having a flash point sufficiently high so as to provide the solvent composition with a minimum flash point of at least 140 F. The solvent composition is nonhazardous so that when it is used to clean the surfaces of radioactive materials the waste in the form of paper or cloth wipes, lab coats and the like used in the cleaning operation is not considered to be mixed waste composed of a hazardous solvent and a radioactive material
International Nuclear Information System (INIS)
Gupta, K.K.; Thomas, George; Varadarajan, N.
1986-01-01
In Purex process, the solvent tri-n-butyl phosphate with an inert diluent n-dodecane is employed for the separation of uranium and plutonium. Since the solvent undergoes degration, it is necessary to constantly monitor the quality of the spent solvent before it is reused. Uranium retention number for solvent as a measure of the presence of dibutyl phosphate in the solvent has been investigated. This paper describes an indirect method for the estimation of the quality of the spent solvent. (author)
Entropy methods for diffusive partial differential equations
Jüngel, Ansgar
2016-01-01
This book presents a range of entropy methods for diffusive PDEs devised by many researchers in the course of the past few decades, which allow us to understand the qualitative behavior of solutions to diffusive equations (and Markov diffusion processes). Applications include the large-time asymptotics of solutions, the derivation of convex Sobolev inequalities, the existence and uniqueness of weak solutions, and the analysis of discrete and geometric structures of the PDEs. The purpose of the book is to provide readers an introduction to selected entropy methods that can be found in the research literature. In order to highlight the core concepts, the results are not stated in the widest generality and most of the arguments are only formal (in the sense that the functional setting is not specified or sufficient regularity is supposed). The text is also suitable for advanced master and PhD students and could serve as a textbook for special courses and seminars.
International Nuclear Information System (INIS)
Kubaschewski, O.
1983-01-01
The diffusion rate values of titanium, its compounds and alloys are summarized and tabulated. The individual chemical diffusion coefficients and self-diffusion coefficients of certain isotopes are given. Experimental methods are listed which were used for the determination of diffusion coefficients. Some values have been taken over from other studies. Also given are graphs showing the temperature dependences of diffusion and changes in the diffusion coefficient with concentration changes
Diffusion in Solids Fundamentals, Methods, Materials, Diffusion-Controlled Processes
Mehrer, Helmut
2007-01-01
Diffusion is a vital topic in solid-state physics and chemistry, physical metallurgy and materials science. Diffusion processes are ubiquitous in solids at elevated temperatures. A thorough understanding of diffusion in materials is crucial for materials development and engineering. This book first gives an account of the central aspects of diffusion in solids, for which the necessary background is a course in solid state physics. It then provides easy access to important information about diffuson in metals, alloys, semiconductors, ion-conducting materials, glasses and nanomaterials. Several diffusion-controlled phenomena, including ionic conduction, grain-boundary and dislocation pipe diffusion, are considered as well. Graduate students in solid-state physics, physical metallurgy, materials science, physical and inorganic chemistry or geophysics will benefit from this book as will physicists, chemists, metallurgists, materials engineers in academic and industrial research laboratories.
Development of decomposition method for chlorofluorocarbon (CFC) solvent by irradiation
International Nuclear Information System (INIS)
Shimokawa, Toshinari; Nakagawa, Seiko
1995-01-01
CFC is chemically and thermally stable, and almost harmless to human body, therefore, it has been used widely for various industries, in particular as the heat media for air conditioners and the washing agent for semiconductors and printed circuit substrates. In 1974, it was pointed out that CFC causes the breakdown of ozone layer, and the ozone hole was found, consequently, it was decided to limit its use, and to prohibit the production of specific CFC. The development of the decomposition treatment technology for the CFC now in use, which is friendly to the global environment including mankind and ozone layer, is strongly desired. Recently, the authors have examined the decomposition treatment method for specific CFC solvents by irradiation, and obtained the interesting knowledge. For the experiment, the CFC 113 was used, and its chemical structure is shown. The experimental method is explained. As the results, the effect of hydroxide ions, the decomposition products such as CFC 123, and the presumption of the mechanism of the chain dechlorination reaction of CFC 113 are reported. The irradiation decomposition method was compared with various other methods, and the cost of treatment is high. The development for hereafter is mentioned. (K.I.)
Galerkin method for solving diffusion equations
International Nuclear Information System (INIS)
Tsapelkin, E.S.
1975-01-01
A programme for the solution of the three-dimensional two-group multizone neutron diffusion problem in (x, y, z)-geometry is described. The programme XYZ-5 gives the currents of both groups, the effective neutron multiplication coefficient and several integral properties of the reactor. The solution was found with the Galerkin method using speciallly constructed and chosen coordinate functions. The programme is written in ALGOL-60 and consists of 5 parts. Its text is given
Solvent for urethane adhesives and coatings and method of use
Simandl, Ronald F.; Brown, John D.; Holt, Jerrid S.
2010-08-03
A solvent for urethane adhesives and coatings, the solvent having a carbaldehyde and a cyclic amide as constituents. In some embodiments the solvent consists only of miscible constituents. In some embodiments the carbaldehyde is benzaldehyde and in some embodiments the cyclic amide is N-methylpyrrolidone (M-pyrole). An extender may be added to the solvent. In some embodiments the extender is miscible with the other ingredients, and in some embodiments the extender is non-aqueous. For example, the extender may include isopropanol, ethanol, tetrahydro furfuryl alcohol, benzyl alcohol, Gamma-butyrolactone or a caprolactone. In some embodiments a carbaldehyde and a cyclic amide are heated and used to separate a urethane bonded to a component.
McAuley, W J; Chavda-Sitaram, S; Mader, K T; Tetteh, J; Lane, M E; Hadgraft, J
2013-04-15
Attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy has been used to investigate the effects of three fatty acid esters on skin permeation. Propylene glycol diperlargonate (DPPG), isopropyl myristate (IPM) and isostearyl isostearate (ISIS) were selected as pharmaceutically relevant solvents with a range of lipophilicities and cyanophenol (CNP) was used as a model drug. The resultant data were compared with that obtained when water was used as the solvent. The diffusion of CNP, DPPG and IPM across epidermis was successfully described by a Fickian model. When ISIS was used as a solvent Fickian behaviour was only obtained across isolated stratum corneum suggesting that the hydrophilic layers of the epidermis interfere with the permeation of the hydrophobic ISIS. The diffusion coefficients of CNP across epidermis in the different solvents were not significantly different. Using chemometric data analysis diffusion profiles for the solvents were deconvoluted from that of the skin and modelled. Each of these solvents was found to diffuse at a faster rate across the skin than CNP. DPPG considerably increased the concentration of CNP in the stratum corneum in comparison with the other solvents indicating strong penetration enhancer potential. In contrast IPM produced a similar CNP concentration in the stratum corneum to water with ISIS resulting in a lower CNP concentration suggesting negligible enhancement and penetration retardation effects for these two solvents respectively. Copyright © 2013 Elsevier B.V. All rights reserved.
Homotopy analysis method for neutron diffusion calculations
International Nuclear Information System (INIS)
Cavdar, S.
2009-01-01
The Homotopy Analysis Method (HAM), proposed in 1992 by Shi Jun Liao and has been developed since then, is based on a fundamental concept in differential geometry and topology, the homotopy. It has proved useful for problems involving algebraic, linear/non-linear, ordinary/partial differential and differential-integral equations being an analytic, recursive method that provides a series sum solution. It has the advantage of offering a certain freedom for the choice of its arguments such as the initial guess, the auxiliary linear operator and the convergence control parameter, and it allows us to effectively control the rate and region of convergence of the series solution. HAM is applied for the fixed source neutron diffusion equation in this work, which is a part of our research motivated by the question of whether methods for solving the neutron diffusion equation that yield straightforward expressions but able to provide a solution of reasonable accuracy exist such that we could avoid analytic methods that are widely used but either fail to solve the problem or provide solutions through many intricate expressions that are likely to contain mistakes or numerical methods that require powerful computational resources and advanced programming skills due to their very nature or intricate mathematical fundamentals. Fourier basis are employed for expressing the initial guess due to the structure of the problem and its boundary conditions. We present the results in comparison with other widely used methods of Adomian Decomposition and Variable Separation.
Iron microencapsulation in gum tragacanth using solvent evaporation method.
Asghari-Varzaneh, Elham; Shahedi, Mohammad; Shekarchizadeh, Hajar
2017-10-01
In this study iron salt (FeSO 4 ·7H 2 O) was microencapsulated in gum tragacanth hydrogel using solvent evaporation method. Three significant parameters (ferrous sulfate content, content of gum tragacanth, and alcohol to mixture ratio) were optimized by response surface methodology to obtain maximum encapsulation efficiency. Ferrous sulfate content, 5%, content of gum tragacanth, 22%, and alcohol to mixture ratio, 11:1 was determined to be the optimum condition to reach maximum encapsulation efficiency. Microstructure of iron microcapsules was thoroughly monitored using scanning electron microscopy (SEM). The microphotographs indicated two distinct crystalline and amorphous structures in the microcapsules. This structure was confirmed by X-ray diffraction (XRD) pattern of microcapsules. Fourier transform infrared (FTIR) spectra of iron microcapsules identified the presence of iron in the tragacanth microcapsules. The average size of microcapsules was determined by particle size analyzer. Release assessment of iron in simulated gastric fluid showed its complete release in stomach which is necessary for its absorption in duodenum. However, the use of encapsulated iron in gum tragacanth in watery foods is rather recommended due to the fast release of iron in water. Copyright © 2017 Elsevier B.V. All rights reserved.
Institute of Scientific and Technical Information of China (English)
LI, Jian-Ping; ZHENG, Peng-Zhi; ZHU, Jun-Ge; LIU, Rui-Jie; QU, Gui-Rong
2006-01-01
A simple, efficient and eco-friendly method for the synthesis of thiosemicarbazones from thiosemicarbazides and aldehyde under microwave irradiation has been reported, and no solvent and catalyst were used. And the technique of microwave irradiation coupled with solvent-free condition proved to be a quite valuable method in the organic synthesis.
Hydrolysis constants of tetravalent neptunium by using solvent extraction method
International Nuclear Information System (INIS)
Fujiwara, K.; Kohara, Y.
2008-01-01
The hydrolysis constants of tetravalent neptunium (Np(IV)) were determined by solvent extraction method using thenoyltrifluoroacetone(TTA). In order to avoid colloid formation, a stock solution of carrier-free 239 Np(V) was from 243 Am milked. The valence of Np in the solution was then reduced to Np(IV) by using zinc amalgam. The hydrolysis constants (β m ) of the reactions, Np 4+ + mOH - = Np(OH) m (4-m)+ was evaluated by using distribution ratios at ionic strengths (I) = 0.1, 0.5 and 1.0. All experiments were performed in oxygen-free 0.5% H 2 -N 2 atmosphere (below 1.0 ppm of O 2 ) in a glove-box at room temperature (23 ± 2 C) to avoid oxidation of Np(IV). The β m values were extrapolated to the standard state (I = 0) by using the specific ion interaction theory (SIT), and the formation constants at I = 0 were determined to be log β 1 = 13.91 ± 0.23, log β 2 = 27.13 ± 0.15, log β 3 = 37.70 ± 0.30 and log β 4 = 46.16 ± 0.30. The ion interaction coefficients were also evaluated to be ε(NpOH 3+ , ClO 4 - ) = 0.49 ± 0.15, ε(Np(OH) 2 2+ , ClO 4 - ) = 0.35 ± 0.11, and ε(Np(OH) 3 + , ClO 4 - ) = 0.29 ± 0.15. (orig.)
Hydrolysis constants of tetravalent neptunium by using solvent extraction method
Energy Technology Data Exchange (ETDEWEB)
Fujiwara, K. [Japan Atomic Energy Agency (JAEA), Naka-gun, Ibaraki-ken (Japan); Kohara, Y. [Inspection and Development Co., Naka-gun, Ibaraki-ken (Japan)
2008-07-01
The hydrolysis constants of tetravalent neptunium (Np(IV)) were determined by solvent extraction method using thenoyltrifluoroacetone(TTA). In order to avoid colloid formation, a stock solution of carrier-free {sup 239}Np(V) was from {sup 243}Am milked. The valence of Np in the solution was then reduced to Np(IV) by using zinc amalgam. The hydrolysis constants ({beta}{sub m}) of the reactions, Np{sup 4+} + mOH{sup -} = Np(OH){sub m}{sup (4-m)+} was evaluated by using distribution ratios at ionic strengths (I) = 0.1, 0.5 and 1.0. All experiments were performed in oxygen-free 0.5% H{sub 2}-N{sub 2} atmosphere (below 1.0 ppm of O{sub 2}) in a glove-box at room temperature (23 {+-} 2 C) to avoid oxidation of Np(IV). The {beta}{sub m} values were extrapolated to the standard state (I = 0) by using the specific ion interaction theory (SIT), and the formation constants at I = 0 were determined to be log {beta}{sub 1} = 13.91 {+-} 0.23, log {beta}{sub 2} = 27.13 {+-} 0.15, log {beta}{sub 3} = 37.70 {+-} 0.30 and log {beta}{sub 4} = 46.16 {+-} 0.30. The ion interaction coefficients were also evaluated to be {epsilon}(NpOH{sup 3+}, ClO{sub 4}{sup -}) = 0.49 {+-} 0.15, {epsilon}(Np(OH){sub 2}{sup 2+}, ClO{sub 4}{sup -}) = 0.35 {+-} 0.11, and {epsilon}(Np(OH){sub 3}{sup +}, ClO{sub 4}{sup -}) = 0.29 {+-} 0.15. (orig.)
Validation of a UV Spectrometric Method for the Assay of Tolfenamic Acid in Organic Solvents
Directory of Open Access Journals (Sweden)
Sofia Ahmed
2015-01-01
Full Text Available The present study has been carried out to validate a UV spectrometric method for the assay of tolfenamic acid (TA in organic solvents. TA is insoluble in water; therefore, a total of thirteen commonly used organic solvents have been selected in which the drug is soluble. Fresh stock solutions of TA in each solvent in a concentration of 1 × 10−4 M (2.62 mg% were prepared for the assay. The method has been validated according to the guideline of International Conference on Harmonization and parameters like linearity, range, accuracy, precision, sensitivity, and robustness have been studied. Although the method was found to be efficient for the determination of TA in all solvents on the basis of statistical data 1-octanol, followed by ethanol and methanol, was found to be comparatively better than the other studied solvents. No change in the stock solution stability of TA has been observed in each solvent for 24 hours stored either at room (25±1°C or at refrigerated temperature (2–8°C. A shift in the absorption maxima has been observed for TA in various solvents indicating drug-solvent interactions. The studied method is simple, rapid, economical, accurate, and precise for the assay of TA in different organic solvents.
Design Method for Channel Diffusers of Centrifugal Compressors
Directory of Open Access Journals (Sweden)
Mykola Kalinkevych
2013-01-01
Full Text Available The design method for channel diffusers of centrifugal compressors, which is based on the solving of the inverse problem of gas dynamics, is presented in the paper. The concept of the design is to provide high pressure recovery of the diffuser by assuming the preseparation condition of the boundary layer along one of the channel surfaces. The channel diffuser was designed with the use of developed method to replace the vaned diffuser of the centrifugal compressor model stage. The numerical simulation of the diffusers was implemented by means of CFD software. Obtained gas dynamic characteristics of the designed diffuser were compared to the base vaned diffuser of the compressor stage.
Analysis and visualization methods for interpretation of diffusion MRI data
Vos, S.B.
2013-01-01
Diffusion MRI is an imaging technique that is very sensitive to microstructural changes in tissue. Diffusion tensor MRI, the most commonly used method, can estimate the magnitude and anisotropy of diffusion. These tensor-based diffusion parameters have been shown to change in many neuropathological
Simulation of anisotropic diffusion by means of a diffusion velocity method
Beaudoin, A; Rivoalen, E
2003-01-01
An alternative method to the Particle Strength Exchange method for solving the advection-diffusion equation in the general case of a non-isotropic and non-uniform diffusion is proposed. This method is an extension of the diffusion velocity method. It is shown that this extension is quite straightforward due to the explicit use of the diffusion flux in the expression of the diffusion velocity. This approach is used to simulate pollutant transport in groundwater and the results are compared to those of the PSE method presented in an earlier study by Zimmermann et al.
Diffusivity measurements in some organic solvents by a gas-liquid diaphragm cell
Littel, R.J.; Littel, R.J.; Versteeg, Geert; van Swaaij, Willibrordus Petrus Maria
1992-01-01
A diaphragm cell has been developed for the measurement of diffusion coefficients of gases In liquids. The diaphragm cell is operated batchwise with respect to both gas and liquid phases, and the diffusion process Is followed by means of the gas pressure decrease which is recorded by means of a
Diffusivity Measurements in Some Organic Solvents by a Gas-Liquid Diaphragm Cell
Littel, Rob J.; Versteeg, Geert F.; Swaaij, Wim P.M. van
1992-01-01
A diaphragm cell has been developed for the measurement of diffusion coefficients of gases in liquids. The diaphragm cell is operated batchwise with respect to both gas and liquid phases, and the diffusion process is followed by means of the gas pressure decrease which is recorded by means of a
Reverse Schreinemakers Method for Experimental Analysis of Mixed-Solvent Electrolyte Systems
DEFF Research Database (Denmark)
Fosbøl, Philip Loldrup; Thomsen, Kaj; Stenby, Erling Halfdan
2009-01-01
the reverse Schreinemakers (RS) method. The method is based on simple mass balance principles similar to the wet residues method. It allows for accurate determination of the mixed-solvent phase composition even though part of the solvent may precipitate as complexes between solvent and salt. Discrepancies......A method based on Schreinemakers's tie-line theory of 1893 is derived for determining the composition and phase amounts in solubility experiments for multi-solvent electrolyte systems. The method uses the lever rule in reverse compared to Schreinemakers's wet residue method, and is therefore called...... from determining the composition of salt mixtures by pH titration are discussed, and the derived method significantly improves the obtained result from titration. Furthermore, the method reduces the required experimental work needed for analysis of phase composition. The method is applicable to multi...
Solvent engineering and other reaction design methods for favouring enzyme-catalysed synthesis
DEFF Research Database (Denmark)
Zeuner, Birgitte
. However, both FAEs catalysed the feruloylation and/or sinapoylation of solvent cation C2OHMIm+, thus underlining the broad acceptor specificity of FAEs and their potential for future solvent reactions. An engineered sialidase from Trypanosoma rangeli, Tr6, catalyses trans-sialylation but the yield......This thesis investigates different methods for improving reaction yields of enzyme-catalysed synthesis reactions. These methods include the use of non-conventional media such as ionic liquids (ILs) and organic solvents as main solvents or as co-solvents as well as the use of more classical reaction...... design methods, i.e. enzyme immobilization and the use of an enzymatic membrane reactor. Two different enzyme classes, namely feruloyl esterases (FAEs) and sialidases are employed. Using sinapoylation of glycerol as a model reaction it was shown that both the IL anion nature and the FAE structure were...
Apparatus and methods for regeneration of precipitating solvent
Liu, Guohai; Vimalchand, Pannalal; Peng, Wan Wang; Bonsu, Alexander
2015-08-25
A regenerator that can handle rich loaded chemical solvent containing precipitated absorption reaction products is disclosed. The invention is particularly suitable for separating CO.sub.2 from large gas streams that are typical of power plant processes. The internally circulating liquid stream in the regenerator (ICLS regenerator) rapidly heats-up the in-coming rich solvent stream in a downcomer standpipe as well as decreases the overall concentration of CO.sub.2 in the mixed stream. Both these actions lead to dissolution of precipitates. Any remaining precipitate further dissolves as heat is transferred to the mixed solution with an inverted bayonet tube heat exchanger in the riser portion of the regenerator. The evolving CO.sub.2 bubbles in the riser portion of the regenerator lead to substantial gas hold-up and the large density difference between the solutions in the downcomer standpipe and riser portions promotes internal circulation of the liquid stream in the regenerator. As minor amounts of solvent components present in the exit gas stream are condensed and returned back to the regenerator, pure CO.sub.2 gas stream exits the disclosed regenerator and condenser system.
Diffuse interface methods for multiphase flow modeling
International Nuclear Information System (INIS)
Jamet, D.
2004-01-01
Full text of publication follows:Nuclear reactor safety programs need to get a better description of some stages of identified incident or accident scenarios. For some of them, such as the reflooding of the core or the dryout of fuel rods, the heat, momentum and mass transfers taking place at the scale of droplets or bubbles are part of the key physical phenomena for which a better description is needed. Experiments are difficult to perform at these very small scales and direct numerical simulations is viewed as a promising way to give new insight into these complex two-phase flows. This type of simulations requires numerical methods that are accurate, efficient and easy to run in three space dimensions and on parallel computers. Despite many years of development, direct numerical simulation of two-phase flows is still very challenging, mostly because it requires solving moving boundary problems. To avoid this major difficulty, a new class of numerical methods is arising, called diffuse interface methods. These methods are based on physical theories dating back to van der Waals and mostly used in materials science. In these methods, interfaces separating two phases are modeled as continuous transitions zones instead of surfaces of discontinuity. Since all the physical variables encounter possibly strong but nevertheless always continuous variations across the interfacial zones, these methods virtually eliminate the difficult moving boundary problem. We show that these methods lead to a single-phase like system of equations, which makes it easier to code in 3D and to make parallel compared to more classical methods. The first method presented is dedicated to liquid-vapor flows with phase-change. It is based on the van der Waals' theory of capillarity. This method has been used to study nucleate boiling of a pure fluid and of dilute binary mixtures. We discuss the importance of the choice and the meaning of the order parameter, i.e. a scalar which discriminates one
Solvent Flux Method (SFM): A Case Study of Water Access to Candida antarctica Lipase B.
Benson, Sven P; Pleiss, Jürgen
2014-11-11
The solvent flux method (SFM) was developed to comprehensively characterize the influx of solvent molecules from the solvent environment into the active site of a protein in the framework of molecular dynamics simulations. This was achieved by introducing a solvent concentration gradient as well as partially reorienting and rescaling the velocity vector of all solvent molecules contained within a spherical volume enclosing the protein, thus inducing an accelerated solvent influx toward the active site. In addition to the detection of solvent access pathway within the protein structure, it is hereby possible to identify potential amino acid positions relevant to solvent-related enzyme engineering with high statistical significance. The method is particularly aimed at improving the reverse hydrolysis reaction rates in nonaqueous media. Candida antarctica lipase B (CALB) binds to a triglyceride-water interface with its substrate entrance channel oriented toward the hydrophobic substrate interface. The lipase-triglyceride-water system served as a model system for SFM to evaluate the influx of water molecules to the active site. As a proof of principle for SFM, a previously known water access pathway in CALB was identified as the primary water channel. In addition, a secondary water channel and two pathways for water access which contribute to water leakage between the protein and the triglyceride-water interface were identified.
Diffusion in condensed matter methods, materials, models
Kärger, Jörg
2005-01-01
Diffusion as the process of particle transport due to stochastic movement is a phenomenon of crucial relevance for a large variety of processes and materials. This comprehensive, handbook- style survey of diffusion in condensed matter gives detailed insight into diffusion as the process of particle transport due to stochastic movement. Leading experts in the field describe in 23 chapters the different aspects of diffusion, covering microscopic and macroscopic experimental techniques and exemplary results for various classes of solids, liquids and interfaces as well as several theoretical concepts and models. Students and scientists in physics, chemistry, materials science, and biology will benefit from this detailed compilation.
Method for the simultaneous recovery of radionuclides from liquid radioactive wastes using a solvent
Romanovskiy, Valeriy Nicholiavich; Smirnov, Igor V.; Babain, Vasiliy A.; Todd, Terry A.; Brewer, Ken N.
2001-01-01
The present invention relates to solvents, and methods, for selectively extracting and recovering radionuclides, especially cesium and strontium, rare earths and actinides from liquid radioactive wastes. More specifically, the invention relates to extracting agent solvent compositions comprising complex organoboron compounds, substituted polyethylene glycols, and neutral organophosphorus compounds in a diluent. The preferred solvent comprises a chlorinated cobalt dicarbollide, diphenyl-dibutylmethylenecarbamoylphosphine oxide, PEG-400, and a diluent of phenylpolyfluoroalkyl sulfone. The invention also provides a method of using the invention extracting agents to recover cesium, strontium, rare earths and actinides from liquid radioactive waste.
Watanabe, Hiroshi C; Banno, Misa; Sakurai, Minoru
2016-03-14
Quantum effects in solute-solvent interactions, such as the many-body effect and the dipole-induced dipole, are known to be critical factors influencing the infrared spectra of species in the liquid phase. For accurate spectrum evaluation, the surrounding solvent molecules, in addition to the solute of interest, should be treated using a quantum mechanical method. However, conventional quantum mechanics/molecular mechanics (QM/MM) methods cannot handle free QM solvent molecules during molecular dynamics (MD) simulation because of the diffusion problem. To deal with this problem, we have previously proposed an adaptive QM/MM "size-consistent multipartitioning (SCMP) method". In the present study, as the first application of the SCMP method, we demonstrate the reproduction of the infrared spectrum of liquid-phase water, and evaluate the quantum effect in comparison with conventional QM/MM simulations.
DEFF Research Database (Denmark)
Li, Xiujuan; Chang, Si; Du, Guangsheng
2012-01-01
Azithromycin loaded microspheres with blends of poly-l-lactide and ploy-D,L-lactide-co-glycolide as matrices were prepared by the atmosphere-solvent evaporation (ASE) and reduced pressure-solvent evaporation (RSE) method. Both the X-ray diffraction spectra and DSC thermographs demonstrated...... characteristics and release profiles of microspheres. In conclusion, the overall improvement of microspheres in appearance, encapsulation efficiency and controlled drug release through the RSE method could be easily fulfilled under optimal preparation conditions....
International Nuclear Information System (INIS)
Baimark, Y.; Srisa-Ard, M.; Srihaman, P.
2012-01-01
Biodegradable bovine serum albumin (BSA) hollow microparticles have been prepared by a single step and rapid water-in-oil emulsion solvent diffusion method without any emulsifiers and templates. Aqueous BSA solution and ethyl acetate were used as water and oil phases, respectively. BSA solution was cross-linked with polyethylene glycol diglycidyl ether (PEGDE) before microparticle formation. Methylene blue (MB) was used as a water-soluble model drug to entrap in the microparticle matrix. The non-cross-linked and cross-linked BSA microparticles contained empty core structure with outer smooth surface. Inner surface and matrix of hollow microparticles consisted void structure. Drug loading did not affect the microparticle morphology. Cumulative drug released from microparticles was decreased steadily as decreasing of MB ratio and increasing of PEGDE ratio. The BSA hollow microparticles may have potential application in controlled release drug delivery application. (author)
Energy Technology Data Exchange (ETDEWEB)
Ferrell, Jack R [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Ware, Anne E [National Renewable Energy Laboratory (NREL), Golden, CO (United States)
2018-02-25
Two catalytic fast pyrolysis (CFP) oils (bottom/heavy fraction) were analyzed in various solvents that are used in common analytical methods (nuclear magnetic resonance - NMR, gas chromatography - GC, gel permeation chromatography - GPC, thermogravimetric analysis - TGA) for oil characterization and speciation. A more accurate analysis of the CFP oils can be obtained by identification and exploitation of solvent miscibility characteristics. Acetone and tetrahydrofuran can be used to completely solubilize CFP oils for analysis by GC and tetrahydrofuran can be used for traditional organic GPC analysis of the oils. DMSO-d6 can be used to solubilize CFP oils for analysis by 13C NMR. The fractionation of oils into solvents that did not completely solubilize the whole oils showed that miscibility can be related to the oil properties. This allows for solvent selection based on physico-chemical properties of the oils. However, based on semi-quantitative comparisons of the GC chromatograms, the organic solvent fractionation schemes did not speciate the oils based on specific analyte type. On the other hand, chlorinated solvents did fractionate the oils based on analyte size to a certain degree. Unfortunately, like raw pyrolysis oil, the matrix of the CFP oils is complicated and is not amenable to simple liquid-liquid extraction (LLE) or solvent fractionation to separate the oils based on the chemical and/or physical properties of individual components. For reliable analyses, for each analytical method used, it is critical that the bio-oil sample is both completely soluble and also not likely to react with the chosen solvent. The adoption of the standardized solvent selection protocols presented here will allow for greater reproducibility of analysis across different users and facilities.
International Nuclear Information System (INIS)
Chih-Lung Chen; Institute of Nuclear Energy Research, Taoyuan, Taiwan; Tsing-Hai Wang; Shi-Ping Teng; Ching-Hor Lee
2014-01-01
Diffusion is a dominant mechanism regulating the transport of released nuclides. The through-diffusion method is typically applied to determine the diffusion coefficients (D). Depending on the design of the experiment, the concentrations in the source term [i.e., inlet reservoir (IR)] or the end term [i.e., outlet reservoir (OR)] can be fixed or vary. The combinations involve four distinct models (i.e., the CC-CC model, CC-VC model, VC-CC model, and the VC-VC model). Studies discussing the VC-CC model are scant. An analytical method considering the decay effect is required to accurately interpret the radioactive nuclide diffusion experiment results. Therefore, we developed a CC-CC model and a CC-VC model with a decay effect and the simplified formulas of these two models to determine the diffusion coefficient (i.e., the CC-CC method and CC-VC method). We also proposed two simplified methods using the VC-VC model to determine the diffusion coefficient straightforwardly based upon the concentration variation in IR and OR. More importantly, the best advantage of proposed method over others is that one can derive three diffusion coefficients based on one run of experiment. In addition, applying our CC-VC method to those data reported from Radiochemica Acta 96:111-117, 2008; and J Contam Hydrol 35:55-65, 1998, derived comparable diffusion coefficient lying in the identical order of magnitude. Furthermore, we proposed a formula to determine the conceptual critical time (Tc), which is particularly beneficial for the selection of using CC-VC or VC-VC method. Based on our proposed method, it becomes possible to calculate diffusion coefficient from a through-diffusion experiment in a shorter period of time. (author)
Diffuse-Interface Methods in Fluid Mechanics
Anderson, D. M.; McFadden, G. B.; Wheeler, A. A.
1997-01-01
The authors review the development of diffuse-interface models of hydrodynamics and their application to a wide variety of interfacial phenomena. The authors discuss the issues involved in formulating diffuse-interface models for single-component and binary fluids. Recent applications and computations using these models are discussed in each case. Further, the authors address issues including sharp-interface analyses that relate these models to the classical free-boundary problem, related computational approaches to describe interfacial phenomena, and related approaches describing fully-miscible fluids.
Measurement of residual solvents in a drug substance by a purge-and-trap method.
Lakatos, Miklós
2008-08-05
The purge-and-trap (P&T) gas extraction method combined with gas chromatography was studied for its suitability for quantitative residual solvents determination in a water-soluble active pharmaceutical ingredient (API). Some analytical method performance characteristics were investigated, namely, the repeatability, the accuracy and the detection limit of determination. The results show that the P&T technique is--as expected--more sensitive than the static headspace, thus it can be used for the determination of residual solvents pertaining to the ICH Class 1 group. It was found that it could be an alternative sample preparation method besides the static headspace (HS) method.
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.
Multitracer method of diffusion measurement in chromium-manganese steels
International Nuclear Information System (INIS)
Dudala, J.; Stegowski, Z.; Gilewicz-Wolter, J.
2004-01-01
The paper presents an application of multitracer method to diffusion measurement in Cr-Mn steels. Radioisotope tracers of chromium 51 Cr, manganese 54 Mn and iron 59 Fe were used simultaneously in the diffusion process, Gamma-spectrum measurement and the proper analysis enabled evaluation of concentration distribution for each tracer. As a new tool, artificial neural networks (ANN) method was used for spectrum analysis. The proper solution of the diffusion model was applied to the experimental tracers' distribution data and diffusion coefficients were determined. (author)
International Nuclear Information System (INIS)
Kalwarf, D.R.; Nielson, K.K.; Rich, D.C.; Rogers, V.C.
1982-11-01
A method was developed and used to determine radon diffusion coefficients in compacted soils by transient-diffusion measurements. A relative standard deviation of 12% was observed in repeated measurements with a dry soil by the transient-diffusion method, and a 40% uncertainty was determined for moistures exceeding 50% of saturation. Excellent agreement was also obtained between values of the diffusion coefficient for radon in air, as measured by the transient-diffusion method, and those in the published literature. Good agreement was also obtained with diffusion coefficients measured by a steady-state method on the same soils. The agreement was best at low moistures, averaging less than ten percent difference, but differences of up to a factor of two were observed at high moistures. The comparison of the transient-diffusion and steady-state methods at low moistures provides an excellent verification of the theoretical validity and technical accuracy of these approaches, which are based on completely independent experimental conditions, measurement methods and mathematical interpretations
Current trends in methods for neutron diffusion calculations
International Nuclear Information System (INIS)
Adams, C.H.
1977-01-01
Current work and trends in the application of neutron diffusion theory to reactor design and analysis are reviewed. Specific topics covered include finite-difference methods, synthesis methods, nodal calculations, finite-elements and perturbation theory
Directory of Open Access Journals (Sweden)
Moussa Yabré
2018-05-01
Full Text Available The greening of analytical methods has gained increasing interest in the field of pharmaceutical analysis to reduce environmental impacts and improve the health safety of analysts. Reversed-phase high-performance liquid chromatography (RP-HPLC is the most widely used analytical technique involved in pharmaceutical drug development and manufacturing, such as the quality control of bulk drugs and pharmaceutical formulations, as well as the analysis of drugs in biological samples. However, RP-HPLC methods commonly use large amounts of organic solvents and generate high quantities of waste to be disposed, leading to some issues in terms of ecological impact and operator safety. In this context, greening HPLC methods is becoming highly desirable. One strategy to reduce the impact of hazardous solvents is to replace classically used organic solvents (i.e., acetonitrile and methanol with greener ones. So far, ethanol has been the most often used alternative organic solvent. Others strategies have followed, such as the use of totally aqueous mobile phases, micellar liquid chromatography, and ionic liquids. These approaches have been well developed, as they do not require equipment investments and are rather economical. This review describes and critically discusses the recent advances in greening RP-HPLC methods dedicated to pharmaceutical analysis based on the use of alternative solvents.
Characterization of molecularly imprinted polymers using a new polar solvent titration method.
Song, Di; Zhang, Yagang; Geer, Michael F; Shimizu, Ken D
2014-07-01
A new method of characterizing molecularly imprinted polymers (MIPs) was developed and tested, which provides a more accurate means of identifying and measuring the molecular imprinting effect. In the new polar solvent titration method, a series of imprinted and non-imprinted polymers were prepared in solutions containing increasing concentrations of a polar solvent. The polar solvent additives systematically disrupted the templation and monomer aggregation processes in the prepolymerization solutions, and the extent of disruption was captured by the polymerization process. The changes in binding capacity within each series of polymers were measured, providing a quantitative assessment of the templation and monomer aggregation processes in the imprinted and non-imprinted polymers. The new method was tested using three different diphenyl phosphate imprinted polymers made using three different urea functional monomers. Each monomer had varying efficiencies of templation and monomer aggregation. The new MIP characterization method was found to have several advantages. To independently verify the new characterization method, the MIPs were also characterized using traditional binding isotherm analyses. The two methods appeared to give consistent conclusions. First, the polar solvent titration method is less susceptible to false positives in identifying the imprinting effect. Second, the method is able to differentiate and quantify changes in binding capacity, as measured at a fixed guest and polymer concentration, arising from templation or monomer aggregation processes in the prepolymerization solution. Third, the method was also easy to carry out, taking advantage of the ease of preparing MIPs. Copyright © 2014 John Wiley & Sons, Ltd.
Nodal spectrum method for solving neutron diffusion equation
International Nuclear Information System (INIS)
Sanchez, D.; Garcia, C. R.; Barros, R. C. de; Milian, D.E.
1999-01-01
Presented here is a new numerical nodal method for solving static multidimensional neutron diffusion equation in rectangular geometry. Our method is based on a spectral analysis of the nodal diffusion equations. These equations are obtained by integrating the diffusion equation in X, Y directions and then considering flat approximations for the current. These flat approximations are the only approximations that are considered in this method, as a result the numerical solutions are completely free from truncation errors. We show numerical results to illustrate the methods accuracy for coarse mesh calculations
Dantan, N; Frenzel, W; Küppers, S
2000-05-31
Flow injection methods utilising the Karl Fischer (KF) reaction with spectrophotometric and potentiometric detection are described for the determination of the trace water content in various organic solvents. Optimisation of the methods resulted in an accessible (linear) working range of 0.01-0.2% water for many solvents studied with a typical precision of 1-2% R.S.D. Only 50 mul of organic solvent was injected and the sampling frequency was about 120 samples per h. Since the slopes of the calibration curves were different for different solvents appropriate calibration was required. Problems associated with spectrophotometric detection and caused by refractive index changes were pointed out and a nested-loop configuration was proposed to overcome this kind of interference. The potentiometric method with a novel flow-through detector cell was shown to surpass the performance of spectrophotometric detection in any respect. The characteristics of the procedures developed made them well applicable for on-line monitoring of technical solvent distillations in an industrial plant.
Determination of ion diffusion coefficients by the electromigration method
International Nuclear Information System (INIS)
Bonchev, G.D.; Milanov, M.V.; Bozhikov, G.A.; Ivanov, P.I.; Priemyshev, A.N.; Maslov, O.D.; Dmitriev, S.N.
2003-01-01
An electrophoretic method for measuring ion diffusion coefficients in aqueous solutions is developed. The value of the diffusion coefficient can be determined from the linear relationship between the square standard deviation of the electrophoretic zone and the time from the start of the diffusion process. Using the device for horizontal zone electrophoresis in a free electrolyte, a series of diffusion experiments are performed with no-carrier-added radionuclides in microconcentrations (10 -9 - 10 -10 M). Diffusion coefficients of 111 In(III), 175 Hf(IV) and 237 Pu(VI) ions at 25 0 C are determined in nitric acid media. Simultaneous determination of the diffusion coefficient and electrophoretic mobility allows one to calculate the effective charge of the investigated ions in accordance with the Nernst-Einstein law
Analytic Method for Pressure Recovery in Truncated Diffusers ...
African Journals Online (AJOL)
A prediction method is presented for the static pressure recovery in subsonic axisymmetric truncated conical diffusers. In the analysis, a turbulent boundary layer is assumed at the diffuser inlet and a potential core exists throughout the flow. When flow separation occurs, this approach cannot be used to predict the maximum ...
Surface functionalization of SBA-15 by the solvent-free method
International Nuclear Information System (INIS)
Wang Yimeng; Zheng Yingwu; Zhu Jianhua
2004-01-01
A solvent-free technique was employed for fast modification of mesoporous materials. Copper, chromium and iron oxide species could be highly dispersed in SBA-15 by manually grinding the corresponding precursor salts and the host, followed by calcinations for the first time. This method is more effective to spontaneously disperse oxide species onto SBA-15 than impregnation, probably forming monolayer or submonolayer dispersion of salts or oxides. Besides, Cr(VI) species dominate in the mixing sample while Cr(III) species dominate in the impregnation one. In the temperature programmed surface reaction of nitrosamines, the sample prepared by solvent-free method showed a higher catalytic activity than the impregnation one
Directory of Open Access Journals (Sweden)
Laleh Bahadori
Full Text Available The temperature dependence of the density, dynamic viscosity and ionic conductivity of several deep eutectic solvents (DESs containing ammonium-based salts and hydrogen bond donvnors (polyol type are investigated. The temperature-dependent electrolyte viscosity as a function of molar conductivity is correlated by means of Walden's rule. The oxidation of ferrocene (Fc/Fc+ and reduction of cobaltocenium (Cc+/Cc at different temperatures are studied by cyclic voltammetry and potential-step chronoamperometry in DESs. For most DESs, chronoamperometric transients are demonstrated to fit an Arrhenius-type relation to give activation energies for the diffusion of redox couples at different temperatures. The temperature dependence of the measured conductivities of DES1 and DES2 are better correlated with the Vogel-Tamman-Fulcher equation. The kinetics of the Fc/Fc+ and Cc+/Cc electrochemical systems have been investigated over a temperature range from 298 to 338 K. The heterogeneous electron transfer rate constant is then calculated at different temperatures by means of a logarithmic analysis. The glycerol-based DES (DES5 appears suitable for further testing in electrochemical energy storage devices.
National Aeronautics and Space Administration — Environmental regulatory requirements dictate the need for NASA Stennis, and NASA as a whole to identify new solvents that conform to changing environmental impact...
New complex variable meshless method for advection—diffusion problems
International Nuclear Information System (INIS)
Wang Jian-Fei; Cheng Yu-Min
2013-01-01
In this paper, an improved complex variable meshless method (ICVMM) for two-dimensional advection—diffusion problems is developed based on improved complex variable moving least-square (ICVMLS) approximation. The equivalent functional of two-dimensional advection—diffusion problems is formed, the variation method is used to obtain the equation system, and the penalty method is employed to impose the essential boundary conditions. The difference method for two-point boundary value problems is used to obtain the discrete equations. Then the corresponding formulas of the ICVMM for advection—diffusion problems are presented. Two numerical examples with different node distributions are used to validate and inestigate the accuracy and efficiency of the new method in this paper. It is shown that ICVMM is very effective for advection—diffusion problems, and has a good convergent character, accuracy, and computational efficiency
New diffusion imaging method with a single acquisition sequence
International Nuclear Information System (INIS)
Melki, Ph.S.; Bittoun, J.; Lefevre, J.E.
1987-01-01
The apparent diffusion coefficient (ADC) is related to the molecular diffusion coefficient and to physiologic information: microcirculation in the capillary network, incoherent slow flow, and restricted diffusion. The authors present a new MR imaging sequence that yields computed ADC images in only one acquisition of 9-minutes with a 1.5-T imager (GE Signa). Compared to the previous method, this sequence is at least two times faster and thus can be used as a routine examination to supplement T1-, T2-, and density-weighted images. The method was assessed by measurement of the molecular diffusion in liquids, and the first clinical images obtained in neurologic diseases demonstrate its efficiency for clinical investigation. The possibility of separately imaging diffusion and perfusion is supported by an algorithm
The antioxidant activity test by using DPPH method from the white tea using different solvents
Darmajana, Doddy A.; Hadiansyah, Firman; Desnilasari, Dewi
2017-11-01
The solvents used in this study are: aquades, ethanol and glacial acetic acid. The raw material as the source of antioxidants is white tea. Pure Quercetin is used as a comparing antioxidant. The treatment design was the solvent type for extraction, while the antioxidant activity was tested using DPPH method, with IC50 as the reference of antioxidant activity value. The results of antioxidant activity tests with three different solvent types are IC50 of 22,499 µg/mL for aquades, IC50 of 13,317 µg/mL for Ethanol and IC50 of 60,555 µg/mL for Glacial Acetic Acid. As a control of the standard antioxidant activity value of Quercetin is 4,313 µg/mL.
Tambun, R.; Purba, R. R. H.; Ginting, H. K.
2017-09-01
The goal of this research is to produce oleoresin from basil leaves (Ocimum canum) by using soxhletation method and ethyl acetate as solvent. Basil commonly used in culinary as fresh vegetables. Basil contains essential oils and oleoresin that are used as flavouring agent in food, in cosmetic and ingredient in traditional medicine. The extraction method commonly used to obtain oleoresin is maceration. The problem of this method is many solvents necessary and need time to extract the raw material. To resolve the problem and to produce more oleoresin, we use soxhletation method with a combination of extraction time and ratio from the material with a solvent. The analysis consists of yield, density, refractive index, and essential oil content. The best treatment of basil leaves oleoresin extraction is at ratio of material and solvent 1:6 (w / v) for 6 hours extraction time. In this condition, the yield of basil oleoresin is 20.152%, 0.9688 g/cm3 of density, 1.502 of refractive index, 15.77% of essential oil content, and the colour of oleoresin product is dark-green.
Soft wheat and flour products methods review: solvent retention capacity equation correction
This article discusses the results of a significant change to calculations made within AACCI Approved methods 56-10 and 56-11, the Alkaline Water Retention Capacity (AWRC) test and the Solvent Retention Capacity (SRC) test. The AACCI Soft Wheat and Flour Products Technical Committee reviewed propos...
This paper reports a convenient one-pot method integrating a novel solvent-exchange method into in situ melt polycondensation to fabricate unsaturated polyester nanocomposites containing functionalized graphene sheets (FGS). A novel solvent-exchange method was first developed to prepare graphene oxi...
Xiao, Li; Luo, Ray
2017-12-07
We explored a multi-scale algorithm for the Poisson-Boltzmann continuum solvent model for more robust simulations of biomolecules. In this method, the continuum solvent/solute interface is explicitly simulated with a numerical fluid dynamics procedure, which is tightly coupled to the solute molecular dynamics simulation. There are multiple benefits to adopt such a strategy as presented below. At this stage of the development, only nonelectrostatic interactions, i.e., van der Waals and hydrophobic interactions, are included in the algorithm to assess the quality of the solvent-solute interface generated by the new method. Nevertheless, numerical challenges exist in accurately interpolating the highly nonlinear van der Waals term when solving the finite-difference fluid dynamics equations. We were able to bypass the challenge rigorously by merging the van der Waals potential and pressure together when solving the fluid dynamics equations and by considering its contribution in the free-boundary condition analytically. The multi-scale simulation method was first validated by reproducing the solute-solvent interface of a single atom with analytical solution. Next, we performed the relaxation simulation of a restrained symmetrical monomer and observed a symmetrical solvent interface at equilibrium with detailed surface features resembling those found on the solvent excluded surface. Four typical small molecular complexes were then tested, both volume and force balancing analyses showing that these simple complexes can reach equilibrium within the simulation time window. Finally, we studied the quality of the multi-scale solute-solvent interfaces for the four tested dimer complexes and found that they agree well with the boundaries as sampled in the explicit water simulations.
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
Qualitative methods for the study of policy diffusion
DEFF Research Database (Denmark)
Starke, Peter
2013-01-01
This article deals with the question whether and how processes of policy diffusion can be examined with qualitative methods. More specifically, how can qualitative methods address the “twin challenge of interdependence,” namely the challenge to identify diffusion, on the one hand, and the challen...... closes with some suggestions for further methodological development in the study of policy diffusion, including the combination of quantitative and qualitative methods.......This article deals with the question whether and how processes of policy diffusion can be examined with qualitative methods. More specifically, how can qualitative methods address the “twin challenge of interdependence,” namely the challenge to identify diffusion, on the one hand, and the challenge...... to discriminate between mechanisms of diffusion, on the other? I argue, first, that there are three distinct qualitative techniques that can be used, namely cross-case analysis (often based on systematic case selection), within-case process tracing, and counterfactual reasoning. I demonstrate how these techniques...
International Nuclear Information System (INIS)
Vera Palomino, J.; Palomares Delgado, F.; Petrement Eguiluz, J. C.
1964-01-01
The extraction of uranium on the trace level is studied by using tributylphosphate as active agent under conditions aiming the attainment of quantitative extraction by means of a single step process using a number of salting-out agents and keeping inside the general lines as reported in two precedent papers. Two inert solvents were investigated, benzene and cyclohexane, which allowed to derive the corresponding empirical equations describing the extraction process and the results obtained were compared with those previously reported for solvents which, like ethyl acetate and methylisobuthylketone, favour to a more or less extend the extraction of uranium. (Author) 4 refs
Tewfik, Ihab
2008-01-01
2-Alkylcyclobutanones (cyclobutanones) are accepted as chemical markers for irradiated foods containing lipid. However, current extraction procedures (Soxhlet-florisil chromatography) for the isolation of these markers involve a long and tedious clean-up regime prior to gas chromatography-mass spectrophotometry identification. This paper outlines an alternative isolation and clean-up method for the extraction of cyclobutanones in irradiated Camembert cheese. The newly developed direct solvent extraction method enables the efficient screening of large numbers of food samples and is not as resource intensive as the BS EN 1785:1997 method. Direct solvent extraction appears to be a simple, robust method and has the added advantage of a considerably shorter extraction time for the analysis of foods containing lipid.
Energy Technology Data Exchange (ETDEWEB)
Taylor-Pashow, Kathryn M. L. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Jones, Daniel H. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)
2017-10-23
A non-aqueous titration method has been used for quantifying the suppressor concentration in the MCU solvent hold tank (SHT) monthly samples since the Next Generation Solvent (NGS) was implemented in 2013. The titration method measures the concentration of the NGS suppressor (TiDG) as well as the residual tri-n-octylamine (TOA) that is a carryover from the previous solvent. As the TOA concentration has decreased over time, it has become difficult to resolve the TiDG equivalence point as the TOA equivalence point has moved closer. In recent samples, the TiDG equivalence point could not be resolved, and therefore, the TiDG concentration was determined by subtracting the TOA concentration as measured by semi-volatile organic analysis (SVOA) from the total base concentration as measured by titration. In order to improve the titration method so that the TiDG concentration can be measured directly, without the need for the SVOA data, a new method has been developed that involves spiking of the sample with additional TOA to further separate the two equivalence points in the titration. This method has been demonstrated on four recent SHT samples and comparison to results obtained using the SVOA TOA subtraction method shows good agreement. Therefore, it is recommended that the titration procedure be revised to include the TOA spike addition, and this to become the primary method for quantifying the TiDG.
International Nuclear Information System (INIS)
Taylor-Pashow, Kathryn M. L.; Jones, Daniel H.
2017-01-01
A non-aqueous titration method has been used for quantifying the suppressor concentration in the MCU solvent hold tank (SHT) monthly samples since the Next Generation Solvent (NGS) was implemented in 2013. The titration method measures the concentration of the NGS suppressor (TiDG) as well as the residual tri-n-octylamine (TOA) that is a carryover from the previous solvent. As the TOA concentration has decreased over time, it has become difficult to resolve the TiDG equivalence point as the TOA equivalence point has moved closer. In recent samples, the TiDG equivalence point could not be resolved, and therefore, the TiDG concentration was determined by subtracting the TOA concentration as measured by semi-volatile organic analysis (SVOA) from the total base concentration as measured by titration. In order to improve the titration method so that the TiDG concentration can be measured directly, without the need for the SVOA data, a new method has been developed that involves spiking of the sample with additional TOA to further separate the two equivalence points in the titration. This method has been demonstrated on four recent SHT samples and comparison to results obtained using the SVOA TOA subtraction method shows good agreement. Therefore, it is recommended that the titration procedure be revised to include the TOA spike addition, and this to become the primary method for quantifying the TiDG.
Diffusion-synthetic acceleration methods for discrete-ordinates problems
International Nuclear Information System (INIS)
Larsen, E.W.
1984-01-01
The diffusion-synthetic acceleration (DSA) method is an iterative procedure for obtaining numerical solutions of discrete-ordinates problems. The DSA method is operationally more complicated than the standard source-iteration (SI) method, but if encoded properly it converges much more rapidly, especially for problems with diffusion-like regions. In this article we describe the basic ideas behind the DSA method and give a (roughly chronological) review of its long development. We conclude with a discussion which covers additional topics, including some remaining open problems an the status of current efforts aimed at solving these problems
Qiang, Zhe; Zhang, Yuanzhong; Groff, Jesse A; Cavicchi, Kevin A; Vogt, Bryan D
2014-08-28
One of the key issues associated with the utilization of block copolymer (BCP) thin films in nanoscience and nanotechnology is control of their alignment and orientation over macroscopic dimensions. We have recently reported a method, solvent vapor annealing with soft shear (SVA-SS), for fabricating unidirectional alignment of cylindrical nanostructures. This method is a simple extension of the common SVA process by adhering a flat, crosslinked poly(dimethylsiloxane) (PDMS) pad to the BCP thin film. The impact of processing parameters, including annealing time, solvent removal rate and the physical properties of the PDMS pad, on the quality of alignment quantified by the Herman's orientational factor (S) is systematically examined for a model system of polystyrene-block-polyisoprene-block-polystyrene (SIS). As annealing time increases, the SIS morphology transitions from isotropic rods to highly aligned cylinders. Decreasing the rate of solvent removal, which impacts the shear rate imposed by the contraction of the PDMS, improves the orientation factor of the cylindrical domains; this suggests the nanostructure alignment is primarily induced by contraction of PDMS during solvent removal. Moreover, the physical properties of the PDMS controlled by the crosslink density impact the orientation factor by tuning its swelling extent during SVA-SS and elastic modulus. Decreasing the PDMS crosslink density increases S; this effect appears to be primarily driven by the changes in the solubility of the SVA-SS solvent in the PDMS. With this understanding of the critical processing parameters, SVA-SS has been successfully applied to align a wide variety of BCPs including polystyrene-block-polybutadiene-block-polystyrene (SBS), polystyrene-block-poly(N,N-dimethyl-n-octadecylammonium p-styrenesulfonate) (PS-b-PSS-DMODA), polystyrene-block-polydimethylsiloxane (PS-b-PDMS) and polystyrene-block-poly(2-vinlypyridine) (PS-b-P2VP). These results suggest that SVA-SS is a generalizable
Energy Technology Data Exchange (ETDEWEB)
Taylor-Pashow, K.; Fondeur, F.; White, T.; Diprete, D.; Milliken, C.
2013-07-31
Savannah River National Laboratory (SRNL) was tasked with identifying and developing at least one, but preferably two methods for quantifying the suppressor in the Next Generation Solvent (NGS) system. The suppressor is a guanidine derivative, N,N',N"-tris(3,7-dimethyloctyl)guanidine (TiDG). A list of 10 possible methods was generated, and screening experiments were performed for 8 of the 10 methods. After completion of the screening experiments, the non-aqueous acid-base titration was determined to be the most promising, and was selected for further development as the primary method. {sup 1}H NMR also showed promising results from the screening experiments, and this method was selected for further development as the secondary method. Other methods, including {sup 36}Cl radiocounting and ion chromatography, also showed promise; however, due to the similarity to the primary method (titration) and the inability to differentiate between TiDG and TOA (tri-n-ocytlamine) in the blended solvent, {sup 1}H NMR was selected over these methods. Analysis of radioactive samples obtained from real waste ESS (extraction, scrub, strip) testing using the titration method showed good results. Based on these results, the titration method was selected as the method of choice for TiDG measurement. {sup 1}H NMR has been selected as the secondary (back-up) method, and additional work is planned to further develop this method and to verify the method using radioactive samples. Procedures for analyzing radioactive samples of both pure NGS and blended solvent were developed and issued for the both methods.
An implicit boundary integral method for computing electric potential of macromolecules in solvent
Zhong, Yimin; Ren, Kui; Tsai, Richard
2018-04-01
A numerical method using implicit surface representations is proposed to solve the linearized Poisson-Boltzmann equation that arises in mathematical models for the electrostatics of molecules in solvent. The proposed method uses an implicit boundary integral formulation to derive a linear system defined on Cartesian nodes in a narrowband surrounding the closed surface that separates the molecule and the solvent. The needed implicit surface is constructed from the given atomic description of the molecules, by a sequence of standard level set algorithms. A fast multipole method is applied to accelerate the solution of the linear system. A few numerical studies involving some standard test cases are presented and compared to other existing results.
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.
[An Improved Spectral Quaternion Interpolation Method of Diffusion Tensor Imaging].
Xu, Yonghong; Gao, Shangce; Hao, Xiaofei
2016-04-01
Diffusion tensor imaging(DTI)is a rapid development technology in recent years of magnetic resonance imaging.The diffusion tensor interpolation is a very important procedure in DTI image processing.The traditional spectral quaternion interpolation method revises the direction of the interpolation tensor and can preserve tensors anisotropy,but the method does not revise the size of tensors.The present study puts forward an improved spectral quaternion interpolation method on the basis of traditional spectral quaternion interpolation.Firstly,we decomposed diffusion tensors with the direction of tensors being represented by quaternion.Then we revised the size and direction of the tensor respectively according to different situations.Finally,we acquired the tensor of interpolation point by calculating the weighted average.We compared the improved method with the spectral quaternion method and the Log-Euclidean method by the simulation data and the real data.The results showed that the improved method could not only keep the monotonicity of the fractional anisotropy(FA)and the determinant of tensors,but also preserve the tensor anisotropy at the same time.In conclusion,the improved method provides a kind of important interpolation method for diffusion tensor image processing.
Diffusion accessibility as a method for visualizing macromolecular surface geometry.
Tsai, Yingssu; Holton, Thomas; Yeates, Todd O
2015-10-01
Important three-dimensional spatial features such as depth and surface concavity can be difficult to convey clearly in the context of two-dimensional images. In the area of macromolecular visualization, the computer graphics technique of ray-tracing can be helpful, but further techniques for emphasizing surface concavity can give clearer perceptions of depth. The notion of diffusion accessibility is well-suited for emphasizing such features of macromolecular surfaces, but a method for calculating diffusion accessibility has not been made widely available. Here we make available a web-based platform that performs the necessary calculation by solving the Laplace equation for steady state diffusion, and produces scripts for visualization that emphasize surface depth by coloring according to diffusion accessibility. The URL is http://services.mbi.ucla.edu/DiffAcc/. © 2015 The Protein Society.
Analytical Methods Development in Support of the Caustic Side Solvent Extraction System
International Nuclear Information System (INIS)
Maskarinec, M.P.
2001-01-01
The goal of the project reported herein was to develop and apply methods for the analysis of the major components of the solvent system used in the Caustic-Side Solvent Extraction Process (CSSX). These include the calix(4)arene, the modifier, 1-(2,2,3,3- tetrafluoropropoxy)-3-(4-sec-butylphenoxy)-2-propanol and tri-n-octylamine. In addition, it was an objective to develop methods that would allow visualization of other components under process conditions. These analyses would include quantitative laboratory methods for each of the components, quantitative analysis of expected breakdown products (4-see-butylphenol and di-n-octylamine), and qualitative investigations of possible additional breakdown products under a variety of process extremes. These methods would also provide a framework for process analysis should a pilot facility be developed. Two methods were implemented for sample preparation of aqueous phases. The first involves solid-phase extraction and produces quantitative recovery of the solvent components and degradation products from the various aqueous streams. This method can be automated and is suitable for use in radiation shielded facilities. The second is a variation of an established EPA liquid-liquid extraction procedure. This method is also quantitative and results in a final extract amenable to virtually any instrumental analysis. Two HPLC methods were developed for quantitative analysis. The first is a reverse-phase system with variable wavelength W detection. This method is excellent from a quantitative point of view. The second method is a size-exclusion method coupled with dual UV and evaporative light scattering detectors. This method is much faster than the reverse-phase method and allows for qualitative analysis of other components of the waste. For tri-n-octylamine and other degradation products, a GC method was developed and subsequently extended to GUMS. All methods have precision better than 5%. The combination of these methods
Pulsed neutron method for diffusion, slowing down, and reactivity measurements
International Nuclear Information System (INIS)
Sjoestrand, N.G.
1985-01-01
An outline is given on the principles of the pulsed neutron method for the determination of thermal neutron diffusion parameters, for slowing-down time measurements, and for reactivity determinations. The historical development is sketched from the breakthrough in the middle of the nineteen fifties and the usefulness and limitations of the method are discussed. The importance for the present understanding of neutron slowing-down, thermalization and diffusion are point out. Examples are given of its recent use for e.g. absorption cross section measurements and for the study of the properties of heterogeneous systems
Energy Technology Data Exchange (ETDEWEB)
Mey, Paula; Varges, Priscilla R.; Mendes, Paulo R. de Souza [Dept. of Mechanical Engineering. Pontificia Universidade Catolica do RJ (PUC-Rio), RJ (Brazil)], e-mails: prvarges@puc-rio.br, pmendes@puc-rio.br
2010-07-01
This research looked for a method to determine the binary diffusion coefficient D of salts in liquids (especially in drilling fluids) not only accurately, but in a reasonable time. We chose to use the Taylor Dispersion Method. This technique has been used for measuring binary diffusion coefficients in gaseous, liquid and supercritical fluids, due to its simplicity and accuracy. In the method, the diffusion coefficient is determined by the analysis of the dispersion of a pulse of soluble material in a solvent flowing laminarly through a tube. This work describes the theoretical basis and the experimental requirements for the application of the Taylor Dispersion Method, emphasizing the description of our experiment. A mathematical formulation for both Newtonian and non-Newtonian fluids is presented. The relevant sources of errors are discussed. The experimental procedure and associated analysis are validated by applying the method in well known systems, such as NaCl in water.D of salts in liquids (especially in drilling fluids) not only accurately, but in a reasonable time. We chose to use the Taylor Dispersion Method. This technique has been used for measuring binary diffusion coefficients in gaseous, liquid and supercritical fluids, due to its simplicity and accuracy. In the method, the diffusion coefficient is determined by the analysis of the dispersion of a pulse of soluble material in a solvent flowing laminarly through a tube. This work describes the theoretical basis and the experimental requirements for the application of the Taylor Dispersion Method, emphasizing the description of our experiment. A mathematical formulation for both Newtonian and non-Newtonian fluids is presented. The relevant sources of errors are discussed. The experimental procedure and associated analysis are validated by applying the method in well known systems, such as NaCl in water. (author)
Domain decomposition method for solving the neutron diffusion equation
International Nuclear Information System (INIS)
Coulomb, F.
1989-03-01
The aim of this work is to study methods for solving the neutron diffusion equation; we are interested in methods based on a classical finite element discretization and well suited for use on parallel computers. Domain decomposition methods seem to answer this preoccupation. This study deals with a decomposition of the domain. A theoretical study is carried out for Lagrange finite elements and some examples are given; in the case of mixed dual finite elements, the study is based on examples [fr
Applications of a systematic homogenization theory for nodal diffusion methods
International Nuclear Information System (INIS)
Zhang, Hong-bin; Dorning, J.J.
1992-01-01
The authors recently have developed a self-consistent and systematic lattice cell and fuel bundle homogenization theory based on a multiple spatial scales asymptotic expansion of the transport equation in the ratio of the mean free path to the reactor characteristics dimension for use with nodal diffusion methods. The mathematical development leads naturally to self-consistent analytical expressions for homogenized diffusion coefficients and cross sections and flux discontinuity factors to be used in nodal diffusion calculations. The expressions for the homogenized nuclear parameters that follow from the systematic homogenization theory (SHT) are different from those for the traditional flux and volume-weighted (FVW) parameters. The calculations summarized here show that the systematic homogenization theory developed recently for nodal diffusion methods yields accurate values for k eff and assembly powers even when compared with the results of a fine mesh transport calculation. Thus, it provides a practical alternative to equivalence theory and GET (Ref. 3) and to simplified equivalence theory, which requires auxiliary fine-mesh calculations for assemblies embedded in a typical environment to determine the discontinuity factors and the equivalent diffusion coefficient for a homogenized assembly
International Nuclear Information System (INIS)
Zhou, Xiafeng; Guo, Jiong; Li, Fu
2015-01-01
Highlights: • NEMs are innovatively applied to solve convection diffusion equation. • Stability, accuracy and numerical diffusion for NEM are analyzed for the first time. • Stability and numerical diffusion depend on the NEM expansion order and its parity. • NEMs have higher accuracy than both second order upwind and QUICK scheme. • NEMs with different expansion orders are integrated into a unified discrete form. - Abstract: The traditional finite difference method or finite volume method (FDM or FVM) is used for HTGR thermal-hydraulic calculation at present. However, both FDM and FVM require the fine mesh sizes to achieve the desired precision and thus result in a limited efficiency. Therefore, a more efficient and accurate numerical method needs to be developed. Nodal expansion method (NEM) can achieve high accuracy even on the coarse meshes in the reactor physics analysis so that the number of spatial meshes and computational cost can be largely decreased. Because of higher efficiency and accuracy, NEM can be innovatively applied to thermal-hydraulic calculation. In the paper, NEMs with different orders of basis functions are successfully developed and applied to multi-dimensional steady convection diffusion equation. Numerical results show that NEMs with three or higher order basis functions can track the reference solutions very well and are superior to second order upwind scheme and QUICK scheme. However, the false diffusion and unphysical oscillation behavior are discovered for NEMs. To explain the reasons for the above-mentioned behaviors, the stability, accuracy and numerical diffusion properties of NEM are analyzed by the Fourier analysis, and by comparing with exact solutions of difference and differential equation. The theoretical analysis results show that the accuracy of NEM increases with the expansion order. However, the stability and numerical diffusion properties depend not only on the order of basis functions but also on the parity of
Energy Technology Data Exchange (ETDEWEB)
Zhou, Xiafeng, E-mail: zhou-xf11@mails.tsinghua.edu.cn; Guo, Jiong, E-mail: guojiong12@tsinghua.edu.cn; Li, Fu, E-mail: lifu@tsinghua.edu.cn
2015-12-15
Highlights: • NEMs are innovatively applied to solve convection diffusion equation. • Stability, accuracy and numerical diffusion for NEM are analyzed for the first time. • Stability and numerical diffusion depend on the NEM expansion order and its parity. • NEMs have higher accuracy than both second order upwind and QUICK scheme. • NEMs with different expansion orders are integrated into a unified discrete form. - Abstract: The traditional finite difference method or finite volume method (FDM or FVM) is used for HTGR thermal-hydraulic calculation at present. However, both FDM and FVM require the fine mesh sizes to achieve the desired precision and thus result in a limited efficiency. Therefore, a more efficient and accurate numerical method needs to be developed. Nodal expansion method (NEM) can achieve high accuracy even on the coarse meshes in the reactor physics analysis so that the number of spatial meshes and computational cost can be largely decreased. Because of higher efficiency and accuracy, NEM can be innovatively applied to thermal-hydraulic calculation. In the paper, NEMs with different orders of basis functions are successfully developed and applied to multi-dimensional steady convection diffusion equation. Numerical results show that NEMs with three or higher order basis functions can track the reference solutions very well and are superior to second order upwind scheme and QUICK scheme. However, the false diffusion and unphysical oscillation behavior are discovered for NEMs. To explain the reasons for the above-mentioned behaviors, the stability, accuracy and numerical diffusion properties of NEM are analyzed by the Fourier analysis, and by comparing with exact solutions of difference and differential equation. The theoretical analysis results show that the accuracy of NEM increases with the expansion order. However, the stability and numerical diffusion properties depend not only on the order of basis functions but also on the parity of
Experimental methods for studying the diffusion of radioactive gases in solids. VII. Sorption method
International Nuclear Information System (INIS)
Bekman, I.N.
1983-01-01
The details of the use of a sorption method in the study of the diffusion of gasses and vapors labeled with radioactive tracers in solids have been considered. Three variants of diffusion systems, which permit the determination of the diffusion coefficient and the solubility constant of gases both from the increase in the amount of diffusate in the sample and from the decrease in its amount in the reservoir, have been tested. Different ways of conducting the experiment have been discussed. A universal method for taking into account the processes of the absorption and scattering of radiation in the material of the sample has been proposed. The experimental results were treated with the aid of a specially developed program package, which is realized on computers of the BESM-6 type. Various mathematical models of the diffusion of gases in solids have been analyzed. Solutions of the diffusion equations under the boundary conditions of the sorption method for the cases of diffusion with trapping, dissociative diffusion, and diffusion in a plate containing spherical inclusions have been obtained. The method has been tested in the example case of the diffusion of a radiative inert gas, viz., radon-22, in low-density polyethylene
A Hennart nodal method for the diffusion equation
International Nuclear Information System (INIS)
Lesaint, P.; Noceir, S.; Verwaerde, D.
1995-01-01
A modification of the Hennart nodal method for neutron diffusion problems is presented. The final system of equations obtained by this method is not positive definite. However, a flux elimination technique leads to a simple positive definite system, which can be solved by the traditional iterative methods. Calculations of a two-dimensional International Atomic Energy Agency benchmark problem are performed and compared with results of the original Hennart nodal method and some finite element methods. The high computational efficiency of this modified nodal method is clearly demonstrated
Comparison of Two Disc Diffusion Methods with Minimum Inhibitory ...
African Journals Online (AJOL)
antimicrobial susceptibility pattern of N. gonorrhoeae may change rapidly, especially in areas where ineffective treatment regimens are applied.[3]. There are no universally accepted guidelines for testing the antimicrobial susceptibility of N. gonorrhoeae by a disc diffusion method, but different techniques are in practice, like ...
Study of porous bed diffusion using the frequency response method
International Nuclear Information System (INIS)
Billy, J.
1967-11-01
The flow of an inert mixture of two gases across a catalytic bed is accompanied by diffusion phenomena in the inter-particulate space and inside the particles themselves, and adsorption phenomena at the surface of the particles. These phenomena are analyzed in turn and three coefficients which characterize each of them are defined. With a view to carrying out an experimental study by the frequency response method, the differential system deduced from the preceding analysis is then resolved with the help of two simplifying hypotheses; two relationships are given which make it possible to calculate the two diffusion coefficients and the absorption coefficient. (author) [fr
Hori, Hajime; Ishidao, Toru; Ishimatsu, Sumiyo
2010-12-01
We measured vapor concentrations continuously evaporated from two-component organic solvents in a reservoir and proposed a method to estimate and predict the evaporation rate or generated vapor concentrations. Two kinds of organic solvents were put into a small reservoir made of glass (3 cm in diameter and 3 cm high) that was installed in a cylindrical glass vessel (10 cm in diameter and 15 cm high). Air was introduced into the glass vessel at a flow rate of 150 ml/min, and the generated vapor concentrations were intermittently monitored for up to 5 hours with a gas chromatograph equipped with a flame ionization detector. The solvent systems tested in this study were the methanoltoluene system and the ethyl acetate-toluene system. The vapor concentrations of the more volatile component, that is, methanol in the methanol-toluene system and ethyl acetate in the ethyl acetate-toluene system, were high at first, and then decreased with time. On the other hand, the concentrations of the less volatile component were low at first, and then increased with time. A model for estimating multicomponent organic vapor concentrations was developed, based on a theory of vapor-liquid equilibria and a theory of the mass transfer rate, and estimated values were compared with experimental ones. The estimated vapor concentrations were in relatively good agreement with the experimental ones. The results suggest that changes in concentrations of two-component organic vapors continuously evaporating from a liquid reservoir can be estimated by the proposed model.
Quantifying Diffuse Contamination: Method and Application to Pb in Soil.
Fabian, Karl; Reimann, Clemens; de Caritat, Patrice
2017-06-20
A new method for detecting and quantifying diffuse contamination at the continental to regional scale is based on the analysis of cumulative distribution functions (CDFs). It uses cumulative probability (CP) plots for spatially representative data sets, preferably containing >1000 determinations. Simulations demonstrate how different types of contamination influence elemental CDFs of different sample media. It is found that diffuse contamination is characterized by a distinctive shift of the low-concentration end of the distribution of the studied element in its CP plot. Diffuse contamination can be detected and quantified via either (1) comparing the distribution of the contaminating element to that of an element with a geochemically comparable behavior but no contamination source (e.g., Pb vs Rb), or (2) comparing the top soil distribution of an element to the distribution of the same element in subsoil samples from the same area, taking soil forming processes into consideration. Both procedures are demonstrated for geochemical soil data sets from Europe, Australia, and the U.S.A. Several different data sets from Europe deliver comparable results at different scales. Diffuse Pb contamination in surface soil is estimated to be contamination sources and can be used to efficiently monitor diffuse contamination at the continental to regional scale.
CaC in ATM – the Diffuse Method
I. Baroňák; M. Vozňák
2006-01-01
Connection Admission Control is an element in the of preclusive mechanisms of ATM management. Its main task is to prevent overloading of the network and to ensure the required quality of service. This means that it has to predict the service of the network and according to its state it can manage both existing and new connections. This paper deals with the diffuse method, a CAC method that enables us to obtain the required results.
Two new methods of determining radon diffusion in fish otoliths
International Nuclear Information System (INIS)
Whitehead, N.E.; Ditchburn, R.G.
1995-01-01
Otoliths are bony structures found in the ears of fish and used in the 210 Pb/ 226 Ra dating method for age determination. This paper checks the assumption that 222 Rn is not lost from or added to orange roughy fish otoliths by diffusion, which would invalidate the technique. The first method of monitoring diffusion relies on measuring the gamma activity of daughter radionuclides. Otoliths were exposed to an atmosphere enriched in 222 Rn for 10 days, and the supported gamma activity inside them measured allowing for various decay corrections. The calculated radon addition was (0.5 ±0.5)% of the activity of the 226 Ra present. The second method used an alpha spectrometer and attempted to detect 222 Rn directly outguessed from otoliths in the detector vacuum chamber. The results were consistent within errors with those of the first method and showed no loss or gain of 222 Rn, supporting previous estimates of a long life-span for the orange rough y. In contrast it was found that approximately 10% of 222 Rn formed in orange roughy fish scales was lost to an evacuated environment, (hence perhaps to an aqueous environment) and that for this species it could be difficult to base a dating method on analysis of scales. Nevertheless a preliminary minimum age of 57 years was obtained. The methods could be used with non-biological samples to determine 222 Rn diffusion rates. (author). 17 refs., 5 figs
Torres-Carbajal, Alexis; Castañeda-Priego, Ramón
2018-03-07
We report on the friction and diffusion of a single mobile nano-colloidal disk, whose size and mass are one and two orders of magnitude, respectively, greater than the molecules of the host solvent; all particles are restricted to move in a two-dimensional space. Using molecular dynamics simulations, the variation of the transport coefficients as a function of the thermodynamic state of the supporting fluid, in particular, around those states in the neighbourhood of the liquid-liquid phase coexistence, is investigated. The diffusion coefficient is determined through the fit of the mean-square displacement at long times and with the Green-Kubo relationship for the velocity autocorrelation function, whereas the friction coefficient is computed from the correlation of the fluctuating force. From the determination of the transport properties, the applicability of the Stokes-Einstein relation in two dimensions around the second critical point is discussed.
Bouchard, Daniel; Wanner, Philipp; Luo, Hong; McLoughlin, Patrick W; Henderson, James K; Pirkle, Robert J; Hunkeler, Daniel
2017-10-20
The methodology of the solvent-based dissolution method used to sample gas phase volatile organic compounds (VOC) for compound-specific isotope analysis (CSIA) was optimized to lower the method detection limits for TCE and benzene. The sampling methodology previously evaluated by [1] consists in pulling the air through a solvent to dissolve and accumulate the gaseous VOC. After the sampling process, the solvent can then be treated similarly as groundwater samples to perform routine CSIA by diluting an aliquot of the solvent into water to reach the required concentration of the targeted contaminant. Among solvents tested, tetraethylene glycol dimethyl ether (TGDE) showed the best aptitude for the method. TGDE has a great affinity with TCE and benzene, hence efficiently dissolving the compounds during their transition through the solvent. The method detection limit for TCE (5±1μg/m 3 ) and benzene (1.7±0.5μg/m 3 ) is lower when using TGDE compared to methanol, which was previously used (385μg/m 3 for TCE and 130μg/m 3 for benzene) [2]. The method detection limit refers to the minimal gas phase concentration in ambient air required to load sufficient VOC mass into TGDE to perform δ 13 C analysis. Due to a different analytical procedure, the method detection limit associated with δ 37 Cl analysis was found to be 156±6μg/m 3 for TCE. Furthermore, the experimental results validated the relationship between the gas phase TCE and the progressive accumulation of dissolved TCE in the solvent during the sampling process. Accordingly, based on the air-solvent partitioning coefficient, the sampling methodology (e.g. sampling rate, sampling duration, amount of solvent) and the final TCE concentration in the solvent, the concentration of TCE in the gas phase prevailing during the sampling event can be determined. Moreover, the possibility to analyse for TCE concentration in the solvent after sampling (or other targeted VOCs) allows the field deployment of the sampling
Method to produce biomass-derived compounds using a co-solvent system containing gamma-valerolactone
Dumesic, James A.; Motagamwala, Ali Hussain
2017-06-27
A method to produce an aqueous solution of carbohydrates containing C5- and/or C6-sugar-containing oligomers and/or C5- and/or C6-sugar monomers in which biomass or a biomass-derived reactant is reacted with a solvent system having an organic solvent, and organic co-solvent, and water, in the presence of an acid. The method produces the desired product, while a substantial portion of any lignin present in the reactant appears as a precipitate in the product mixture.
Nested element method in multidimensional neutron diffusion calculations
International Nuclear Information System (INIS)
Altiparmakov, D.V.
1983-01-01
A new numerical method is developed that is particularly efficient in solving the multidimensional neutron diffusion equation in geometrically complex systems. The needs for a generally applicable and fast running computer code have stimulated the inroad of a nonclassical (R-function) numerical method into the nuclear field. By using the R-functions, the geometrical components of the diffusion problem are a priori analytically implemented into the approximate solution. The class of functions, to which the approximate solution belongs, is chosen as close to the exact solution class as practically acceptable from the time consumption point of view. That implies a drastic reduction of the number of degrees of freedom, compared to the other methods. Furthermore, the reduced number of degrees of freedom enables calculation of large multidimensional problems on small computers
Some basic mathematical methods of diffusion theory. [emphasis on atmospheric applications
Giere, A. C.
1977-01-01
An introductory treatment of the fundamentals of diffusion theory is presented, starting with molecular diffusion and leading up to the statistical methods of turbulent diffusion. A multilayer diffusion model, designed to permit concentration and dosage calculations downwind of toxic clouds from rocket vehicles, is described. The concepts and equations of diffusion are developed on an elementary level, with emphasis on atmospheric applications.
International Nuclear Information System (INIS)
Ogawa, Kuniyasu; Haishi, Tomoyuki; Ito, Kohei
2010-01-01
A method for measuring the diffusion coefficient of methanol in a polymer electrolyte membrane (PEM) was developed using the NMR method. A circular coil of 0.6mm inside diameter was used as a small NMR sensor. The PEM was inserted in a penetration cell, where methanol solvent is supplied to one side of the PEM and nitrogen gas is supplied to the other side of the PEM. The small NMR sensor was placed on the nitrogen gas side of the PEM. The small NMR sensor detects the NMR signal from the methanol solvent which permeates the PEM. The CH and OH components of the methanol solvent were obtained from the NMR signal by spectral analysis. The methanol concentration in the PEM was determined by the ratio of CH to OH components. The methanol concentration was acquired at intervals of 30s and was measured for 2000s. After 1500 seconds, the methanol concentration in the PEM reaches a steady state. The final methanol concentration was about 20% of the methanol concentration of the solvent. It assumed that the diffusion phenomenon of methanol in a PEM was a one-dimensional transport phenomenon, and the time-dependent change of methanol concentration was analyzed by parameterizing the diffusion coefficient. The diffusion coefficient of methanol in a PEM was determined by comparison with the measurement result of the time change of methanol concentration and the analysis results. The concentration difference diffusion coefficient of methanol in PEM obtained using this method was 3.5 * 10 -10 m 2 /s. (author)
Energy Technology Data Exchange (ETDEWEB)
Fukuda, Takeshi; Takagi, Kenji; Asano, Takashi [Department of Functional Materials Science, Graduate School of Science and Engineering, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama 338-8570 (Japan); RIKEN, 2-1 Hirosawa, Wakou-shi, Saitama 351-0198 (Japan); Honda, Zentaro; Kamata, Norihiko; Ueno, Keiji; Shirai, Hajime [Department of Functional Materials Science, Graduate School of Science and Engineering, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama 338-8570 (Japan); Ju, Jungmyoung; Yamagata, Yutaka; Tajima, Yusuke [RIKEN, 2-1 Hirosawa, Wakou-shi, Saitama 351-0198 (Japan)
2011-07-15
A high-efficiency bulk heterojunction organic photovoltaic cell (OPV) was achieved by the electrospray deposition method. The surface roughness of the P3HT:PCBM thin film can be reduced using the mixed solvent consisting of o-dichlorobenzene (o-DCB) and acetone. The effect of acetone concentration is related to its dielectric constant. Under an optimized concentration of acetone in o-DCB (20 vol%), the P3HT/PCBM active layer with a smooth surface can be formed, and the power conversion efficiency of the OPV was 1.9%. (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Synthesis of metal-organic framework films by pore diffusion method
Murayama, Naohiro; Nishimura, Yuki; Kajiro, Hiroshi; Kishida, Satoru; Kinoshita, Kentaro; Tottori Univ Team; Nippon Steel; Sumitomo Metal Co. Collaboration; Tottori Integrated Frontier Resaerch Center (Tifrec) Collaboration; Tottori University Electronic Display Resaerch Center (Tedrec) Collaboration
Metal-organic frameworks (MOFs) presents high controllability in designing the nano-scale pore, and this enable molecular storages, catalysts, gas sensors, gas separation membranes, and electronic devices for next-generation. Therefore, a simple method for film synthesis of MOFs compared with conventional methods [1] is strongly required. In this paper, we provide pore diffusion method, in which a substrate containing constituent metals of MOF is inserted in solution that includes only linker molecules of MOF. As a result, 2D growth of MOF was effectively enhanced, and the formation of flat and dense MOF films was attained. The growth time, t, dependence of film thickness, d, can be expressed by the relation of d = Aln(t + 1) + B, where A and B are constants. It means that ionized coppers diffuse through the pores of MOFs and the synthesis reaction proceeds at the MOF/solvent interface. We demonstrated the fabrication of a HKUST-1/Cu-TPA hetero structure by synthesizing a Cu-TPA film continuously after the growth of a HKUST-1 film on the CuOx substrate.
Support Operators Method for the Diffusion Equation in Multiple Materials
Energy Technology Data Exchange (ETDEWEB)
Winters, Andrew R. [Los Alamos National Laboratory; Shashkov, Mikhail J. [Los Alamos National Laboratory
2012-08-14
A second-order finite difference scheme for the solution of the diffusion equation on non-uniform meshes is implemented. The method allows the heat conductivity to be discontinuous. The algorithm is formulated on a one dimensional mesh and is derived using the support operators method. A key component of the derivation is that the discrete analog of the flux operator is constructed to be the negative adjoint of the discrete divergence, in an inner product that is a discrete analog of the continuum inner product. The resultant discrete operators in the fully discretized diffusion equation are symmetric and positive definite. The algorithm is generalized to operate on meshes with cells which have mixed material properties. A mechanism to recover intermediate temperature values in mixed cells using a limited linear reconstruction is introduced. The implementation of the algorithm is verified and the linear reconstruction mechanism is compared to previous results for obtaining new material temperatures.
Solvent and extraction methods effects on the quality of eel ( Anguilla bicolor ) oil
International Nuclear Information System (INIS)
Sasongko, H; Efendi, N R; Farida, Y; Amartiwi, T; Rahmawati, A A; Wicaksono, A; Budihardjo, A; Sugiyarto
2017-01-01
Eel ( Anguilla bicolor) is a general fish consumption in many countries, especially Japan, China, Germany, and France. Besides its vitamin rich, eel oil is also known to contain fatty acids that are necessary for pharmaceutical purposes and as food a supplement. This research was aimed to evaluate the quality of eel oil by different solvent and extraction methods. In this study, fresh eels were extracted using maceration and reflux methods.Chloroform was used as the solvent in the maceration while water used in the reflux method. The oil quality was examined based on the Official Methods of Analysis of the Association of Official Analytical Chemist (AOAC).The result showed that the yield of eel oil using maceration method was 5.44% ± 0.64 with a specific gravity of 0.915 g/mL, while reflux method obtained the yield of 5.33 % ± 0.84 and specific gravity of 0.8575 g/mL. The physicochemical parameters of oil quality used in this study were acid, peroxide, saponification, and iodine value. The maceration method obtained the acid value of 17.389 mgKOH/g, the peroxide value of 7.021meqO 2 /kg, the saponification value of 111.16mgKOH/g, and the iodine value of 65.14 WIJS. While the reflux method produced the acid value of 9.116 mgKOH/g, the peroxide value of 6.088 meqO 2 /kg, the saponification value of 70 mgKOH/g, and the iodine value of 87.74 WIJS. (paper)
Maxwell iteration for the lattice Boltzmann method with diffusive scaling
Zhao, Weifeng; Yong, Wen-An
2017-03-01
In this work, we present an alternative derivation of the Navier-Stokes equations from Bhatnagar-Gross-Krook models of the lattice Boltzmann method with diffusive scaling. This derivation is based on the Maxwell iteration and can expose certain important features of the lattice Boltzmann solutions. Moreover, it will be seen to be much more straightforward and logically clearer than the existing approaches including the Chapman-Enskog expansion.
The Method of Lines for Ternary Diffusion Problems
Directory of Open Access Journals (Sweden)
Henryk Leszczyński
2014-01-01
Full Text Available The method of lines (MOL for diffusion equations with Neumann boundary conditions is considered. These equations are transformed by a discretization in space variables into systems of ordinary differential equations. The proposed ODEs satisfy the mass conservation law. The stability of solutions of these ODEs with respect to discrete L2 norms and discrete W1,∞ norms is investigated. Numerical examples confirm the parabolic behaviour of this model and very regular dynamics.
Benchmarking with high-order nodal diffusion methods
International Nuclear Information System (INIS)
Tomasevic, D.; Larsen, E.W.
1993-01-01
Significant progress in the solution of multidimensional neutron diffusion problems was made in the late 1970s with the introduction of nodal methods. Modern nodal reactor analysis codes provide significant improvements in both accuracy and computing speed over earlier codes based on fine-mesh finite difference methods. In the past, the performance of advanced nodal methods was determined by comparisons with fine-mesh finite difference codes. More recently, the excellent spatial convergence of nodal methods has permitted their use in establishing reference solutions for some important bench-mark problems. The recent development of the self-consistent high-order nodal diffusion method and its subsequent variational formulation has permitted the calculation of reference solutions with one node per assembly mesh size. In this paper, we compare results for four selected benchmark problems to those obtained by high-order response matrix methods and by two well-known state-of-the-art nodal methods (the open-quotes analyticalclose quotes and open-quotes nodal expansionclose quotes methods)
A method to investigate the diffusion properties of nuclear calcium.
Queisser, Gillian; Wittum, Gabriel
2011-10-01
Modeling biophysical processes in general requires knowledge about underlying biological parameters. The quality of simulation results is strongly influenced by the accuracy of these parameters, hence the identification of parameter values that the model includes is a major part of simulating biophysical processes. In many cases, secondary data can be gathered by experimental setups, which are exploitable by mathematical inverse modeling techniques. Here we describe a method for parameter identification of diffusion properties of calcium in the nuclei of rat hippocampal neurons. The method is based on a Gauss-Newton method for solving a least-squares minimization problem and was formulated in such a way that it is ideally implementable in the simulation platform uG. Making use of independently published space- and time-dependent calcium imaging data, generated from laser-assisted calcium uncaging experiments, here we could identify the diffusion properties of nuclear calcium and were able to validate a previously published model that describes nuclear calcium dynamics as a diffusion process.
Improved performance of mesostructured perovskite solar cells via an anti-solvent method
Hao, Jiabin; Hao, Huiying; Cheng, Feiyu; Li, Jianfeng; Zhang, Haiyu; Dong, Jingjing; Xing, Jie; Liu, Hao; Wu, Jian
2018-06-01
One-step solution process is a facile and widely used procedure to prepare organic-inorganic perovskite materials. However, the poor surface morphology of the films attributed to the uncontrollable nucleation and crystal growth in the process is unfavorable to solar cells. In this study, an anti-solvent treatment during the one-step solution process, in which ethyl acetate (EA) was dropped on the sample during spinning the precursor solution containing CH3NH3Cl, was adopted to fabricate perovskite materials and solar cells. It was found that the morphology of the perovskite film was significantly improved due to the rapid nucleation and slow crystal growth process. The modified process enabled us to fabricate the mesoporous solar cell with power conversion efficiency of 14%, showing an improvement of 40% over the efficiency of 9.7% of the device prepared by conventional one-step method. The controlling effect of annealing time on the morphology, crystal structure and transport properties of perovskite layer as well as the performance of device fabricated by the anti-solvent method were investigated and the possible mechanism was discussed.
Accelerated solvent extraction method with one-step clean-up for hydrocarbons in soil
International Nuclear Information System (INIS)
Nurul Huda Mamat Ghani; Norashikin Sain; Rozita Osman; Zuraidah Abdullah Munir
2007-01-01
The application of accelerated solvent extraction (ASE) using hexane combined with neutral silica gel and sulfuric acid/ silica gel (SA/ SG) to remove impurities prior to analysis by gas chromatograph with flame ionization detector (GC-FID) was studied. The efficiency of extraction was evaluated based on the three hydrocarbons; dodecane, tetradecane and pentadecane spiked to soil sample. The effect of ASE operating conditions (extraction temperature, extraction pressure, static time) was evaluated and the optimized condition obtained from the study was extraction temperature of 160 degree Celsius, extraction pressure of 2000 psi with 5 minutes static extraction time. The developed ASE with one-step clean-up method was applied in the extraction of hydrocarbons from spiked soil and the amount extracted was comparable to ASE extraction without clean-up step with the advantage of obtaining cleaner extract with reduced interferences. Therefore in the developed method, extraction and clean-up for hydrocarbons in soil can be achieved rapidly and efficiently with reduced solvent usage. (author)
Castejón, Natalia; Luna, Pilar; Señoráns, Francisco J
2018-04-01
The edible oil processing industry involves large losses of organic solvent into the atmosphere and long extraction times. In this work, fast and environmentally friendly alternatives for the production of echium oil using green solvents are proposed. Advanced extraction techniques such as Pressurized Liquid Extraction (PLE), Microwave Assisted Extraction (MAE) and Ultrasound Assisted Extraction (UAE) were evaluated to efficiently extract omega-3 rich oil from Echium plantagineum seeds. Extractions were performed with ethyl acetate, ethanol, water and ethanol:water to develop a hexane-free processing method. Optimal PLE conditions with ethanol at 150 °C during 10 min produced a very similar oil yield (31.2%) to Soxhlet using hexane for 8 h (31.3%). UAE optimized method with ethanol at mild conditions (55 °C) produced a high oil yield (29.1%). Consequently, advanced extraction techniques showed good lipid yields and furthermore, the produced echium oil had the same omega-3 fatty acid composition than traditionally extracted oil. Copyright © 2017 Elsevier Ltd. All rights reserved.
RSARF: Prediction of residue solvent accessibility from protein sequence using random forest method
Ganesan, Pugalenthi; Kandaswamy, Krishna Kumar Umar; Chou -, Kuochen; Vivekanandan, Saravanan; Kolatkar, Prasanna R.
2012-01-01
Prediction of protein structure from its amino acid sequence is still a challenging problem. The complete physicochemical understanding of protein folding is essential for the accurate structure prediction. Knowledge of residue solvent accessibility gives useful insights into protein structure prediction and function prediction. In this work, we propose a random forest method, RSARF, to predict residue accessible surface area from protein sequence information. The training and testing was performed using 120 proteins containing 22006 residues. For each residue, buried and exposed state was computed using five thresholds (0%, 5%, 10%, 25%, and 50%). The prediction accuracy for 0%, 5%, 10%, 25%, and 50% thresholds are 72.9%, 78.25%, 78.12%, 77.57% and 72.07% respectively. Further, comparison of RSARF with other methods using a benchmark dataset containing 20 proteins shows that our approach is useful for prediction of residue solvent accessibility from protein sequence without using structural information. The RSARF program, datasets and supplementary data are available at http://caps.ncbs.res.in/download/pugal/RSARF/. - See more at: http://www.eurekaselect.com/89216/article#sthash.pwVGFUjq.dpuf
Separation of Kr-Xe system by thermal diffusion method
International Nuclear Information System (INIS)
Yoshida, Hiroshi; Numata, Kazuyoshi; Matsuda, Yuji; Ouchi, Misao; Naruse, Yuji
1979-11-01
Separation experiments of Kr-Xe system were carried out to study the possibility of adapting thermal diffusion method for concentration of krypton in a fuel reprocessing off-gas treatment process. The results are as follows. (1) A batchwise thermal diffusion column of hot tube diameter 21 mm, cold tube diameter 32 mm, effective hight 1000 mm and volume -- 500 CC is the best in separation characteristics and in ease of operation under the different conditions. (2) The overall separation factor increases with increase of the operating temperature in the column with and without reservoir. (3) The optimum operating pressure (about 400 Torr) is independent of the operating conditions such as temperature, reservoir volume and feed gas content. (4) A preliminary design of the Kr-Xe separating plant for a reprocessing plant (1500 ton-U/yr) shows the required number of columns and the total electric power. (author)
A comparison of Nodal methods in neutron diffusion calculations
Energy Technology Data Exchange (ETDEWEB)
Tavron, Barak [Israel Electric Company, Haifa (Israel) Nuclear Engineering Dept. Research and Development Div.
1996-12-01
The nuclear engineering department at IEC uses in the reactor analysis three neutron diffusion codes based on nodal methods. The codes, GNOMERl, ADMARC2 and NOXER3 solve the neutron diffusion equation to obtain flux and power distributions in the core. The resulting flux distributions are used for the furl cycle analysis and for fuel reload optimization. This work presents a comparison of the various nodal methods employed in the above codes. Nodal methods (also called Coarse-mesh methods) have been designed to solve problems that contain relatively coarse areas of homogeneous composition. In the nodal method parts of the equation that present the state in the homogeneous area are solved analytically while, according to various assumptions and continuity requirements, a general solution is sought out. Thus efficiency of the method for this kind of problems, is very high compared with the finite element and finite difference methods. On the other hand, using this method one can get only approximate information about the node vicinity (or coarse-mesh area, usually a feel assembly of a 20 cm size). These characteristics of the nodal method make it suitable for feel cycle analysis and reload optimization. This analysis requires many subsequent calculations of the flux and power distributions for the feel assemblies while there is no need for detailed distribution within the assembly. For obtaining detailed distribution within the assembly methods of power reconstruction may be applied. However homogenization of feel assembly properties, required for the nodal method, may cause difficulties when applied to fuel assemblies with many absorber rods, due to exciting strong neutron properties heterogeneity within the assembly. (author).
Diclofenac sodium-loaded solid lipid nanoparticles prepared by emulsion/solvent evaporation method
Energy Technology Data Exchange (ETDEWEB)
Liu Dongfei; Jiang Sunmin [Nanjing Medical University, School of Pharmacy (China); Shen Hong [Nanjing Brain Hospital Affiliated to Nanjing Medical University, Neuro-Psychiatric Institute (China); Qin Shan; Liu Juanjuan; Zhang Qing; Li Rui, E-mail: chongloutougao@gmail.com; Xu Qunwei, E-mail: qunweixu@163.com [Nanjing Medical University, School of Pharmacy (China)
2011-06-15
The preparation of solid lipid nanoparticles (SLNs) suffers from the drawback of poor incorporation of water-soluble drugs. The aim of this study was therefore to assess various formulation and process parameters to enhance the incorporation of a water-soluble drug (diclofenac sodium, DS) into SLNs prepared by the emulsion/solvent evaporation method. Results showed that the entrapment efficiency (EE) of DS was increased to approximately 100% by lowering the pH of dispersed phase. The EE of DS-loaded SLNs (DS-SLNs) had been improved by the existence of cosurfactants and increment of PVA concentration. Stabilizers and their combination with PEG 400 in the dispersed phase also resulted in higher EE and drug loading (DL). EE increased and DL decreased as the phospholipid/DS ratio became greater, while the amount of DS had an opposite effect. Ethanol turned out to be the ideal solvent making DS-SLNs. EE and DL of DS-SLNs were not affected by either the stirring speed or the viscosity of aqueous and dispersed phase. According to the investigations, drug solubility in dispersion medium played the most important role in improving EE.
Domain decomposition methods for the neutron diffusion problem
International Nuclear Information System (INIS)
Guerin, P.; Baudron, A. M.; Lautard, J. J.
2010-01-01
The neutronic simulation of a nuclear reactor core is performed using the neutron transport equation, and leads to an eigenvalue problem in the steady-state case. Among the deterministic resolution methods, simplified transport (SPN) or diffusion approximations are often used. The MINOS solver developed at CEA Saclay uses a mixed dual finite element method for the resolution of these problems. and has shown his efficiency. In order to take into account the heterogeneities of the geometry, a very fine mesh is generally required, and leads to expensive calculations for industrial applications. In order to take advantage of parallel computers, and to reduce the computing time and the local memory requirement, we propose here two domain decomposition methods based on the MINOS solver. The first approach is a component mode synthesis method on overlapping sub-domains: several Eigenmodes solutions of a local problem on each sub-domain are taken as basis functions used for the resolution of the global problem on the whole domain. The second approach is an iterative method based on a non-overlapping domain decomposition with Robin interface conditions. At each iteration, we solve the problem on each sub-domain with the interface conditions given by the solutions on the adjacent sub-domains estimated at the previous iteration. Numerical results on parallel computers are presented for the diffusion model on realistic 2D and 3D cores. (authors)
Variational methods applied to problems of diffusion and reaction
Strieder, William
1973-01-01
This monograph is an account of some problems involving diffusion or diffusion with simultaneous reaction that can be illuminated by the use of variational principles. It was written during a period that included sabbatical leaves of one of us (W. S. ) at the University of Minnesota and the other (R. A. ) at the University of Cambridge and we are grateful to the Petroleum Research Fund for helping to support the former and the Guggenheim Foundation for making possible the latter. We would also like to thank Stephen Prager for getting us together in the first place and for showing how interesting and useful these methods can be. We have also benefitted from correspondence with Dr. A. M. Arthurs of the University of York and from the counsel of Dr. B. D. Coleman the general editor of this series. Table of Contents Chapter 1. Introduction and Preliminaries . 1. 1. General Survey 1 1. 2. Phenomenological Descriptions of Diffusion and Reaction 2 1. 3. Correlation Functions for Random Suspensions 4 1. 4. Mean Free ...
Solvent extraction method for rapid separation of strontium-90 in milk and food samples
International Nuclear Information System (INIS)
Hingorani, S.B.; Sathe, A.P.
1991-01-01
A solvent extraction method, using tributyl phosphate, for rapid separation of strontium-90 in milk and other food samples has been presented in this report in view of large number of samples recieved after Chernobyl accident for checking radioactive contamination. The earlier nitration method in use for the determination of 90 Sr through its daughter 90 Y takes over two weeks for analysis of a sample. While by this extraction method it takes only 4 to 5 hours for sample analysis. Complete estimation including initial counting can be done in a single day. The chemical recovery varies between 80-90% compared to nitration method which is 65-80%. The purity of the method has been established by following the decay of yttrium-90 separated. Some of the results obtained by adopting this chemical method for food analysis are included. The method is, thus, found to be rapid and convenient for accurate estimation of strontium-90 in milk and food samples. (author). 2 tabs., 1 fig
Newton-Krylov methods applied to nonequilibrium radiation diffusion
International Nuclear Information System (INIS)
Knoll, D.A.; Rider, W.J.; Olsen, G.L.
1998-01-01
The authors present results of applying a matrix-free Newton-Krylov method to a nonequilibrium radiation diffusion problem. Here, there is no use of operator splitting, and Newton's method is used to convert the nonlinearities within a time step. Since the nonlinear residual is formed, it is used to monitor convergence. It is demonstrated that a simple Picard-based linearization produces a sufficient preconditioning matrix for the Krylov method, thus elevating the need to form or store a Jacobian matrix for Newton's method. They discuss the possibility that the Newton-Krylov approach may allow larger time steps, without loss of accuracy, as compared to an operator split approach where nonlinearities are not converged within a time step
A fast nodal neutron diffusion method for cartesian geometry
International Nuclear Information System (INIS)
Makai, M.; Maeder, C.
1983-01-01
A numerical method based on an analytical solution to the three-dimensional two-group diffusion equation has been derived assuming that the flux is a sum of the functions of one variable. In each mesh the incoming currents are used as boundary conditions. The final equations for the average flux and the outgoing currents are of the response matrix type. The method is presented in a form that can be extended to the general multigroup case. In the SEXI computer program developed on the basis of this method, the response matrix elements are recalculated in each outer iteration to minimize the data transfer between disk storage and central memory. The efficiency of the method is demonstrated for a light water reactor (LWR) benchmark problem. The SEXI program has been incorporated into the LWR simulator SILWER code as a possible option
Cleaning of spent solvent and method of processing cleaning liquid waste
International Nuclear Information System (INIS)
Ozawa, Masaki; Kawada, Tomio; Tamura, Nobuhiko.
1993-01-01
Spent solvents discharged from a solvent extracting step mainly comprise n-dodecane and TBP and contain nuclear fission products and solvent degradation products. The spent solvents are cleaned by using a sodium chloride free detergent comprising hydrazine oxalate and hydrazine carbonate in a solvent cleaning device. Nitric acid is added to the cleaning liquid wastes containing spent detergents extracted from the solvent cleaning device, to control an acid concentration. The detergent liquid wastes of controlled acid concentration are sent to an electrolysis oxidation bath as electrolytes and electrochemically decomposed in carbonic acid gas, nitrogen gas and hydrogen gas. The decomposed gases are processed as off gases. The decomposed liquid wastes are processed as a waste nitric acid solution. This can provide more effective cleaning. In addition, the spent detergent can be easily decomposed in a room temperature region. Accordingly, the amount of wastes can be decreased. (I.N.)
On matrix diffusion: formulations, solution methods and qualitative effects
Carrera, Jesús; Sánchez-Vila, Xavier; Benet, Inmaculada; Medina, Agustín; Galarza, Germán; Guimerà, Jordi
Matrix diffusion has become widely recognized as an important transport mechanism. Unfortunately, accounting for matrix diffusion complicates solute-transport simulations. This problem has led to simplified formulations, partly motivated by the solution method. As a result, some confusion has been generated about how to properly pose the problem. One of the objectives of this work is to find some unity among existing formulations and solution methods. In doing so, some asymptotic properties of matrix diffusion are derived. Specifically, early-time behavior (short tests) depends only on φm2RmDm / Lm2, whereas late-time behavior (long tracer tests) depends only on φmRm, and not on matrix diffusion coefficient or block size and shape. The latter is always true for mean arrival time. These properties help in: (a) analyzing the qualitative behavior of matrix diffusion; (b) explaining one paradox of solute transport through fractured rocks (the apparent dependence of porosity on travel time); (c) discriminating between matrix diffusion and other problems (such as kinetic sorption or heterogeneity); and (d) describing identifiability problems and ways to overcome them. RésuméLa diffusion matricielle est un phénomène reconnu maintenant comme un mécanisme de transport important. Malheureusement, la prise en compte de la diffusion matricielle complique la simulation du transport de soluté. Ce problème a conduit à des formulations simplifiées, en partie à cause de la méthode de résolution. Il s'en est suivi une certaine confusion sur la façon de poser correctement le problème. L'un des objectifs de ce travail est de trouver une certaine unité parmi les formulations et les méthodes de résolution. C'est ainsi que certaines propriétés asymptotiques de la diffusion matricielle ont été dérivées. En particulier, le comportement à l'origine (expériences de traçage courtes) dépend uniquement du terme φm2RmDm / Lm2, alors que le comportement à long terme
Linear finite element method for one-dimensional diffusion problems
Energy Technology Data Exchange (ETDEWEB)
Brandao, Michele A.; Dominguez, Dany S.; Iglesias, Susana M., E-mail: micheleabrandao@gmail.com, E-mail: dany@labbi.uesc.br, E-mail: smiglesias@uesc.br [Universidade Estadual de Santa Cruz (LCC/DCET/UESC), Ilheus, BA (Brazil). Departamento de Ciencias Exatas e Tecnologicas. Laboratorio de Computacao Cientifica
2011-07-01
We describe in this paper the fundamentals of Linear Finite Element Method (LFEM) applied to one-speed diffusion problems in slab geometry. We present the mathematical formulation to solve eigenvalue and fixed source problems. First, we discretized a calculus domain using a finite set of elements. At this point, we obtain the spatial balance equations for zero order and first order spatial moments inside each element. Then, we introduce the linear auxiliary equations to approximate neutron flux and current inside the element and architect a numerical scheme to obtain the solution. We offer numerical results for fixed source typical model problems to illustrate the method's accuracy for coarse-mesh calculations in homogeneous and heterogeneous domains. Also, we compare the accuracy and computational performance of LFEM formulation with conventional Finite Difference Method (FDM). (author)
Development of {sup 99m}Tc extraction-recovery by solvent extraction method
Energy Technology Data Exchange (ETDEWEB)
Kimura, Akihiro; Nishikata, Kaori; Izumo, Hironobu; Tsuchiya, Kunihiko; Ishihara, Masahiro [Japan Atomic Energy Agency, Oarai Research and Development Center, Oarai, Ibaraki (Japan); Tanase, Masakazu; Fujisaki, Saburo; Shiina, Takayuki; Ohta, Akio; Takeuchi, Nobuhiro [Chiyoda Technol Corp., Tokyo (Japan)
2012-03-15
{sup 99m}Tc is used as a radiopharmaceutical in the medical field for the diagnosis, and manufactured from {sup 99}Mo, the parent nuclide. In this study, the solvent extraction with MEK was selected, and preliminary experiments were carried out using Re instead of {sup 99m}Tc. Two tests were carried out in the experiments; the one is the Re extraction test with MEK from Re-Mo solution, the other is the Re recovery test from the Re-MEK. As to the Re extraction test, and it was clear that the Re extraction yield was more than 90%. Two kinds of Re recovery tests, which are an evaporation method using the evaporator and an adsorption/elution method using the alumina column, were carried out. As to the evaporation method, the Re concentration in the collected solution increased more than 150 times. As to the adsorption/elution method, the Re concentration increased in the eluted solution more than 20 times. (author)
Prediction of Chloride Diffusion in Concrete Structure Using Meshless Methods
Directory of Open Access Journals (Sweden)
Ling Yao
2016-01-01
Full Text Available Degradation of RC structures due to chloride penetration followed by reinforcement corrosion is a serious problem in civil engineering. The numerical simulation methods at present mainly involve finite element methods (FEM, which are based on mesh generation. In this study, element-free Galerkin (EFG and meshless weighted least squares (MWLS methods are used to solve the problem of simulation of chloride diffusion in concrete. The range of a scaling parameter is presented using numerical examples based on meshless methods. One- and two-dimensional numerical examples validated the effectiveness and accuracy of the two meshless methods by comparing results obtained by MWLS with results computed by EFG and FEM and results calculated by an analytical method. A good agreement is obtained among MWLS and EFG numerical simulations and the experimental data obtained from an existing marine concrete structure. These results indicate that MWLS and EFG are reliable meshless methods that can be used for the prediction of chloride ingress in concrete structures.
Gaspari, Roberto; Rapallo, Arnaldo
2008-06-28
In this work a new method is proposed for the choice of basis functions in diffusion theory (DT) calculations. This method, named hybrid basis approach (HBA), combines the two previously adopted long time sorting procedure (LTSP) and maximum correlation approximation (MCA) techniques; the first emphasizing contributions from the long time dynamics, the latter being based on the local correlations along the chain. In order to fulfill this task, the HBA procedure employs a first order basis set corresponding to a high order MCA one and generates upper order approximations according to LTSP. A test of the method is made first on a melt of cis-1,4-polyisoprene decamers where HBA and LTSP are compared in terms of efficiency. Both convergence properties and numerical stability are improved by the use of the HBA basis set whose performance is evaluated on local dynamics, by computing the correlation times of selected bond vectors along the chain, and on global ones, through the eigenvalues of the diffusion operator L. Further use of the DT with a HBA basis set has been made on a 71-mer of syndiotactic trans-1,2-polypentadiene in toluene solution, whose dynamical properties have been computed with a high order calculation and compared to the "numerical experiment" provided by the molecular dynamics (MD) simulation in explicit solvent. The necessary equilibrium averages have been obtained by a vacuum trajectory of the chain where solvent effects on conformational properties have been reproduced with a proper screening of the nonbonded interactions, corresponding to a definite value of the mean radius of gyration of the polymer in vacuum. Results show a very good agreement between DT calculations and the MD numerical experiment. This suggests a further use of DT methods with the necessary input quantities obtained by the only knowledge of some experimental values, i.e., the mean radius of gyration of the chain and the viscosity of the solution, and by a suitable vacuum
Method of stabilizing superconducting diffusion Nb3Sn strips
International Nuclear Information System (INIS)
Polak, M.; Hlasnik, I.; Sabo, M.; Okali, D.
1982-01-01
The claim of the patent is a method consisting in the etching of the remnant of tin or bronze with HCl or a solution of HCl and HNO 3 or another suitable etching agent after the end of the diffusion process. Then the strip is copper coated in an alkaline solution containing Seignette salt, NaOH and CuSO 4 with a layer of copper 1 μm thick. On this layer is electrolytically plated the stabilizing copper in an acid copper-plating solution. This method makes it possible to obtain a contact resistance between the superconducting material and the copper stabilizing layer as low as 6 to 8x10 - 9 Ohm.cm - 2 and to increase the mechanical cohesion of the superconducting material and the stabilizing layer. (Ha)
Energy Technology Data Exchange (ETDEWEB)
Camargo-Ordonez, Argelia; Moreno-Reyes, Christian; Olazaran-Santibanez, Fabian; Martinez-Hernandez, Sheila; Bocanegra-Garcia, Virgilio; Rivera, Gildardo [Universidad Autonoma de Tamaulipas, Reynosa (Mexico). Dep. de Farmacia y Quimica Medicinal
2011-07-01
In this work we report the synthesis of sulfonamide derivatives using a conventional procedure and with solid supports, such as silica gel, florisil, alumina, 4A molecular sieves, montmorillonite KSF, and montmorillonite K10 using solvent-free and microwave-assisted methods. Our results show that solid supports have a catalytic activity in the formation of sulfonamide derivatives. We found that florisil, montmorillonite KSF, and K10 could be used as inexpensive alternative catalysts that are easily separated from the reaction media. Additionally, solvent-free and microwave-assisted methods were more efficient in reducing reaction time and in increasing yield. (author)
International Nuclear Information System (INIS)
Camargo-Ordonez, Argelia; Moreno-Reyes, Christian; Olazaran-Santibanez, Fabian; Martinez-Hernandez, Sheila; Bocanegra-Garcia, Virgilio; Rivera, Gildardo
2011-01-01
In this work we report the synthesis of sulfonamide derivatives using a conventional procedure and with solid supports, such as silica gel, florisil, alumina, 4A molecular sieves, montmorillonite KSF, and montmorillonite K10 using solvent-free and microwave-assisted methods. Our results show that solid supports have a catalytic activity in the formation of sulfonamide derivatives. We found that florisil, montmorillonite KSF, and K10 could be used as inexpensive alternative catalysts that are easily separated from the reaction media. Additionally, solvent-free and microwave-assisted methods were more efficient in reducing reaction time and in increasing yield. (author)
Resin purification from Dragons Blood by using sub critical solvent extraction method
Saifuddin; Nahar
2018-04-01
Jernang resin (dragon blood) is the world's most expensive sap. The resin obtained from jernang that grows only on the islands of Sumatra and Borneo. Jernang resin is in demand by the State of China, Hong Kong, and Singapore since they contain compounds that have the potential dracohordin as a medicinal ingredient in the biological and pharmacological activity such as antimicrobial, antiviral, antitumor and cytotoxic activity. The resin extracting process has conventionally been done by drizzly with maceration method as one way of processing jernang, which is done by people in Bireuen, Aceh. However, there are still significant obstacles, namely the quality of the yield that obtained lower than the jernang resin. The technological innovation carried out by forceful extraction process maceration by using methanol produced a yield that is higher than the extraction process maceration method carried out in Bireuen. Nevertheless, the use of methanol as a solvent would raise the production costs due to the price, which is relatively more expensive and non-environmentally friendly. To overcome the problem, this research proposed a process, which is known as subcritical solvent method. This process is cheap, and also abundant and environmentally friendly. The results show that the quality of jernang resins is better than the one that obtained by the processing group in Bireuen. The quality of the obtained jernang by maceration method is a class-A quality based on the quality specification requirements of jernang (SNI 1671: 2010) that has resin (b/b) 73%, water (w/w) of 6.8%, ash (w/b) 7%, impurity (w/w) 32%, the melting point of 88°C and red colours. While the two-stage treatment obtained a class between class-A and super quality, with the resin (b/b) 0.86%, water (w/w) of 6.5%, ash (w/w) of 2.8%, levels of impurities (w/w) of 9%, the melting point of 88 °C and dark-red colours.
DEFF Research Database (Denmark)
Abildskov, Jens; O'Connell, J.P.
2005-01-01
This paper extends our previous simplified approach to using group contribution methods and limited data to determine differences in solubility of sparingly soluble complex chemicals as the solvent is changed. New applications include estimating temperature dependence and the effect of adding cos....... Though we present no new solution theory, the paper shows an especially efficient use of thermodynamic models for solvent and cosolvent selection for product formulations. Examples and discussion of applications are given. (c) 2004 Elsevier B.V. All rights reserved.......This paper extends our previous simplified approach to using group contribution methods and limited data to determine differences in solubility of sparingly soluble complex chemicals as the solvent is changed. New applications include estimating temperature dependence and the effect of adding...
A residual Monte Carlo method for discrete thermal radiative diffusion
International Nuclear Information System (INIS)
Evans, T.M.; Urbatsch, T.J.; Lichtenstein, H.; Morel, J.E.
2003-01-01
Residual Monte Carlo methods reduce statistical error at a rate of exp(-bN), where b is a positive constant and N is the number of particle histories. Contrast this convergence rate with 1/√N, which is the rate of statistical error reduction for conventional Monte Carlo methods. Thus, residual Monte Carlo methods hold great promise for increased efficiency relative to conventional Monte Carlo methods. Previous research has shown that the application of residual Monte Carlo methods to the solution of continuum equations, such as the radiation transport equation, is problematic for all but the simplest of cases. However, the residual method readily applies to discrete systems as long as those systems are monotone, i.e., they produce positive solutions given positive sources. We develop a residual Monte Carlo method for solving a discrete 1D non-linear thermal radiative equilibrium diffusion equation, and we compare its performance with that of the discrete conventional Monte Carlo method upon which it is based. We find that the residual method provides efficiency gains of many orders of magnitude. Part of the residual gain is due to the fact that we begin each timestep with an initial guess equal to the solution from the previous timestep. Moreover, fully consistent non-linear solutions can be obtained in a reasonable amount of time because of the effective lack of statistical noise. We conclude that the residual approach has great potential and that further research into such methods should be pursued for more general discrete and continuum systems
An efficient method for model refinement in diffuse optical tomography
Zirak, A. R.; Khademi, M.
2007-11-01
Diffuse optical tomography (DOT) is a non-linear, ill-posed, boundary value and optimization problem which necessitates regularization. Also, Bayesian methods are suitable owing to measurements data are sparse and correlated. In such problems which are solved with iterative methods, for stabilization and better convergence, the solution space must be small. These constraints subject to extensive and overdetermined system of equations which model retrieving criteria specially total least squares (TLS) must to refine model error. Using TLS is limited to linear systems which is not achievable when applying traditional Bayesian methods. This paper presents an efficient method for model refinement using regularized total least squares (RTLS) for treating on linearized DOT problem, having maximum a posteriori (MAP) estimator and Tikhonov regulator. This is done with combination Bayesian and regularization tools as preconditioner matrices, applying them to equations and then using RTLS to the resulting linear equations. The preconditioning matrixes are guided by patient specific information as well as a priori knowledge gained from the training set. Simulation results illustrate that proposed method improves the image reconstruction performance and localize the abnormally well.
Method for manufacturing nuclear radiation detector with deep diffused junction
International Nuclear Information System (INIS)
Hall, R.N.
1977-01-01
Germanium radiation detectors are manufactured by diffusing lithium into high purity p-type germanium. The diffusion is most readily accomplished from a lithium-lead-bismuth alloy at approximately 430 0 C and is monitored by a quartz half cell containing a standard composition of this alloy. Detectors having n-type cores may be constructed by converting high purity p-type germanium to n-type by a lithium diffusion and subsequently diffusing some of the lithium back out through the surface to create a deep p-n junction. Production of coaxial germanium detectors comprising deep p-n junctions by the lithium diffusion process is described
Directory of Open Access Journals (Sweden)
Shahram Emami
2014-12-01
Full Text Available Purpose: The aim of the present investigation was preparation and characterization of sirolimus solid dispersions by solvent evaporation technique to improve its dissolution properties. Methods: Polyvinylpyrrolidone (PVP, Poloxamer 188 and Cremophore RH40 were used to prepare the solid dispersions of sirolimus. In vitro dissolution study using USP type I apparatus, were performed in distilled water (containing SLS 0.4% for pure sirolimus, physical mixtures, Rapamune and prepared solid dispersions. The characterization of solid dispersions was performed using Fourier Transform Infrared (FTIR Spectroscopy and Differential Scanning Calorimetry (DSC. Results: More than 75% of sirolimus was released within 30 minutes from all prepared solid dispersions. The dissolution rate of all prepared solid dispersion powders were more than physical mixtures. The absence of sirolimus peak in the DSC spectrum of solid dispersions indicated the conversion of crystalline form of sirolimus into amorphous form. The results from FT-IR spectroscopy showed that there was no significant change in the FT-IR spectrum of solid dispersions indicating absence of well-defined interaction between drug and carriers. Conclusion: It was concluded that solid dispersion method, using PVP, Poloxamer 188 and Cremophore RH40 can improve dissolution rate of sirolimus.
A mixed finite element method for nonlinear diffusion equations
Burger, Martin; Carrillo, José
2010-01-01
We propose a mixed finite element method for a class of nonlinear diffusion equations, which is based on their interpretation as gradient flows in optimal transportation metrics. We introduce an appropriate linearization of the optimal transport problem, which leads to a mixed symmetric formulation. This formulation preserves the maximum principle in case of the semi-discrete scheme as well as the fully discrete scheme for a certain class of problems. In addition solutions of the mixed formulation maintain exponential convergence in the relative entropy towards the steady state in case of a nonlinear Fokker-Planck equation with uniformly convex potential. We demonstrate the behavior of the proposed scheme with 2D simulations of the porous medium equations and blow-up questions in the Patlak-Keller-Segel model. © American Institute of Mathematical Sciences.
Efficiency of solvent extraction methods for the determination of methyl mercury in forest soils
Energy Technology Data Exchange (ETDEWEB)
Qian, J. [Department of Forest Ecology, Swedish University of Agricultural Sciences, Umeaa (Sweden); Dept. of Analytical Chemistry, Umeaa Univ. (Sweden); Skyllberg, U. [Department of Forest Ecology, Swedish University of Agricultural Sciences, Umeaa (Sweden); Tu, Q.; Frech, W. [Dept. of Analytical Chemistry, Umeaa Univ. (Sweden); Bleam, W.F. [Dept. of Soil Science, University of Wisconsin, Madison, WI (United States)
2000-07-01
Methyl mercury was determined by gas chromatography, microwave induced plasma, atomic emission spectrometry (GC-MIP-AES) using two different methods. One was based on extraction of mercury species into toluene, pre-concentration by evaporation and butylation of methyl mercury with a Grignard reagent followed by determination. With the other, methyl mercury was extracted into dichloromethane and back extracted into water followed by in situ ethylation, collection of ethylated mercury species on Tenax and determination. The accuracy of the entire procedure based on butylation was validated for the individual steps involved in the method. Methyl mercury added to various types of soil samples showed an overall average recovery of 87.5%. Reduced recovery was only caused by losses of methyl mercury during extraction into toluene and during pre-concentration by evaporation. The extraction of methyl mercury added to the soil was therefore quantitative. Since it is not possible to directly determine the extraction efficiency of incipient methyl mercury, the extraction efficiency of total mercury with an acidified solution containing CuSO{sub 4} and KBr was compared with high-pressure microwave acid digestion. The solvent extraction efficiency was 93%. For the IAEA 356 sediment certified reference material, mercury was less efficiently extracted and determined methyl mercury concentrations were below the certified value. Incomplete extraction could be explained by the presence of a large part of inorganic sulfides, as determined by x-ray absorption near-edge structure spectroscopy (XANES). Analyses of sediment reference material CRM 580 gave results in agreement with the certified value. The butylation method gave a detection limit for methyl mercury of 0.1 ng g{sup -1}, calculated as three times the standard deviation for repeated analysis of soil samples. Lower values were obtained with the ethylation method. The precision, expressed as RSD for concentrations 20 times
Energy Technology Data Exchange (ETDEWEB)
Telfeyan, Katherine Christina [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Ware, Stuart Douglas [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Reimus, Paul William [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Birdsell, Kay Hanson [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2017-11-06
Diffusion cell and diffusion wafer experiments were conducted to compare methods for estimating matrix diffusion coefficients in rock core samples from Pahute Mesa at the Nevada Nuclear Security Site (NNSS). A diffusion wafer method, in which a solute diffuses out of a rock matrix that is pre-saturated with water containing the solute, is presented as a simpler alternative to the traditional through-diffusion (diffusion cell) method. Both methods yielded estimates of matrix diffusion coefficients that were within the range of values previously reported for NNSS volcanic rocks. The difference between the estimates of the two methods ranged from 14 to 30%, and there was no systematic high or low bias of one method relative to the other. From a transport modeling perspective, these differences are relatively minor when one considers that other variables (e.g., fracture apertures, fracture spacings) influence matrix diffusion to a greater degree and tend to have greater uncertainty than diffusion coefficients. For the same relative random errors in concentration measurements, the diffusion cell method yields diffusion coefficient estimates that have less uncertainty than the wafer method. However, the wafer method is easier and less costly to implement and yields estimates more quickly, thus allowing a greater number of samples to be analyzed for the same cost and time. Given the relatively good agreement between the methods, and the lack of any apparent bias between the methods, the diffusion wafer method appears to offer advantages over the diffusion cell method if better statistical representation of a given set of rock samples is desired.
Telfeyan, Katherine; Ware, S. Doug; Reimus, Paul W.; Birdsell, Kay H.
2018-02-01
Diffusion cell and diffusion wafer experiments were conducted to compare methods for estimating effective matrix diffusion coefficients in rock core samples from Pahute Mesa at the Nevada Nuclear Security Site (NNSS). A diffusion wafer method, in which a solute diffuses out of a rock matrix that is pre-saturated with water containing the solute, is presented as a simpler alternative to the traditional through-diffusion (diffusion cell) method. Both methods yielded estimates of effective matrix diffusion coefficients that were within the range of values previously reported for NNSS volcanic rocks. The difference between the estimates of the two methods ranged from 14 to 30%, and there was no systematic high or low bias of one method relative to the other. From a transport modeling perspective, these differences are relatively minor when one considers that other variables (e.g., fracture apertures, fracture spacings) influence matrix diffusion to a greater degree and tend to have greater uncertainty than effective matrix diffusion coefficients. For the same relative random errors in concentration measurements, the diffusion cell method yields effective matrix diffusion coefficient estimates that have less uncertainty than the wafer method. However, the wafer method is easier and less costly to implement and yields estimates more quickly, thus allowing a greater number of samples to be analyzed for the same cost and time. Given the relatively good agreement between the methods, and the lack of any apparent bias between the methods, the diffusion wafer method appears to offer advantages over the diffusion cell method if better statistical representation of a given set of rock samples is desired.
A Critical Study of Agglomerated Multigrid Methods for Diffusion
Nishikawa, Hiroaki; Diskin, Boris; Thomas, James L.
2011-01-01
Agglomerated multigrid techniques used in unstructured-grid methods are studied critically for a model problem representative of laminar diffusion in the incompressible limit. The studied target-grid discretizations and discretizations used on agglomerated grids are typical of current node-centered formulations. Agglomerated multigrid convergence rates are presented using a range of two- and three-dimensional randomly perturbed unstructured grids for simple geometries with isotropic and stretched grids. Two agglomeration techniques are used within an overall topology-preserving agglomeration framework. The results show that multigrid with an inconsistent coarse-grid scheme using only the edge terms (also referred to in the literature as a thin-layer formulation) provides considerable speedup over single-grid methods but its convergence deteriorates on finer grids. Multigrid with a Galerkin coarse-grid discretization using piecewise-constant prolongation and a heuristic correction factor is slower and also grid-dependent. In contrast, grid-independent convergence rates are demonstrated for multigrid with consistent coarse-grid discretizations. Convergence rates of multigrid cycles are verified with quantitative analysis methods in which parts of the two-grid cycle are replaced by their idealized counterparts.
Doxycycline delivery from PLGA microspheres prepared by a modified solvent removal method.
Patel, Roshni S; Cho, Daniel Y; Tian, Cheng; Chang, Amy; Estrellas, Kenneth M; Lavin, Danya; Furtado, Stacia; Mathiowitz, Edith
2012-01-01
We report on the development of a modified solvent removal method for the encapsulation of hydrophilic drugs within poly(lactic-co-glycolic acid) (PLGA). Using a water/oil/oil double emulsion, hydrophilic doxycycline was encapsulated within PLGA spheres with particle diameters ranging from approximately 600 nm to 19 µm. Encapsulation efficiencies of up to 74% were achieved for theoretical loadings from 1% to 10% (w/w), with biphasic release over 85 days with nearly complete release at the end of this time course. About 1% salt was added to the formulations to examine its effects on doxycycline release; salt modulated release only by increasing the magnitude of initial release without altering kinetics. Fourier transform infrared spectroscopy indicated no characteristic differences between doxycycline-loaded and control spheres. Differential scanning calorimetry and X-ray diffraction suggest that there may be a molecular dispersion of the doxycycline within the spheres and the doxycycline may be in an amorphous state, which could explain the slow, prolonged release of the drug.
Diffusion models in metamorphic thermo chronology: philosophy and methods
International Nuclear Information System (INIS)
Munha, Jose Manuel; Tassinari, Colombo Celso Gaeta
1999-01-01
Understanding kinetics of diffusion is of major importance to the interpretation of isotopic ages in metamorphic rocks. This paper provides a review of concepts and methodologies involved on the various diffusion models that can be applied to radiogenic systems in cooling rocks. The central concept of closure temperature is critically discussed and quantitative estimates for the various diffusion models are evaluated, in order to illustrate the controlling factors and the limits of their practical application. (author)
Radiation induced diffusion as a method to protect surface
International Nuclear Information System (INIS)
Baumvol, I.J.R.
1980-01-01
Radiation induced diffusion forms a coating adeherent and without interface on the surface of metalic substrates. This coating improves the behaviour of metal to corrosion and abrasion. The effect of radiation induced diffusion of tin and calcium on pure iron surface is described and analyzed in this work. (author) [pt
Estimating the diffuseness of sound fields: A wavenumber analysis method
DEFF Research Database (Denmark)
Nolan, Melanie; Davy, John L.; Brunskog, Jonas
2017-01-01
The concept of a diffuse sound field is widely used in the analysis of sound in enclosures. The diffuse sound field is generally described as composed of plane waves with random phases, which wave number vectors are uniformly distributed over all angles of incidence. In this study, an interpretat...
Finite element method for neutron diffusion problems in hexagonal geometry
International Nuclear Information System (INIS)
Wei, T.Y.C.; Hansen, K.F.
1975-06-01
The use of the finite element method for solving two-dimensional static neutron diffusion problems in hexagonal reactor configurations is considered. It is investigated as a possible alternative to the low-order finite difference method. Various piecewise polynomial spaces are examined for their use in hexagonal problems. The central questions which arise in the design of these spaces are the degree of incompleteness permissible and the advantages of using a low-order space fine-mesh approach over that of a high-order space coarse-mesh one. There is also the question of the degree of smoothness required. Two schemes for the construction of spaces are described and a number of specific spaces, constructed with the questions outlined above in mind, are presented. They range from a complete non-Lagrangian, non-Hermite quadratic space to an incomplete ninth order space. Results are presented for two-dimensional problems typical of a small high temperature gas-cooled reactor. From the results it is concluded that the space used should at least include the complete linear one. Complete spaces are to be preferred to totally incomplete ones. Once function continuity is imposed any additional degree of smoothness is of secondary importance. For flux shapes typical of the small high temperature gas-cooled reactor the linear space fine-mesh alternative is to be preferred to the perturbation quadratic space coarse-mesh one and the low-order finite difference method is to be preferred over both finite element schemes
Analytical Methods for Cs-137 and Other Radionuclides in Solvent Samples
International Nuclear Information System (INIS)
Pennebaker, F.M.
2002-01-01
Accurate characterization of individual waste components is critical to ensure design and operation of effective treatment processes and compliance with waste acceptance criteria. Current elemental analysis of organic matrices consists of conversion of the organic sample to aqueous by digesting the sample, which is inadequate in many cases. Direct analysis of the organic would increase sensitivity and decrease contamination and analysis time. For this project, we evaluated an Aridus membrane-desolvation sample introduction system for the direct analysis of organic solvents by Inductively Coupled Plasma - Mass Spectrometry (ICP-MS). The desolvator-ICP-MS successfully analyzed solvent from the caustic-side solvent extraction (CSSX) process and tri-butyl phosphate (TBP) organic tank waste from F-canyon for a variety of elements. Detection limits for most elements were determined in the part per trillion (ppt) range. This technology should increase accuracy in support of SRTC activities involving CSSX and other site processes involving organic compounds
Directory of Open Access Journals (Sweden)
Pankaj Wagh
2015-07-01
Full Text Available The purpose of this study was to prepare polymeric microspheres containing Ketoprofen (KFN by single emulsion [oil-in-water (o/w] solvent evaporation method. Polycaprolactone (PCL, biocompatible polymer, was used for the preparation of sustained released microspheres of KFN. A Plackett–Burman design was employed by using the Design-Expert® software (Version- 9.0.3.1, Stat-Ease Inc., Minneapolis, MN. Eleven factors out of six processing factors were investigated in order to enhance the encapsulation efficiency (EE of the microspheres. The resultant microspheres were characterized for their size, morphology, EE, and drug release. Imaging of particles was performed by field emission scanning electron microscopy. Interaction between the drug and polymers were investigated by Fourier transform infrared (FTIR spectroscopy, X-ray powder diffractometry (XRPD and Differential Scanning Calorimetry (DSC. Graphical and mathematical analyses of the design showed that concentration of factor PCL (B and varying speed (F, revolution per minute, rpm were significant negative effect on the EE and identified as the significant factor determining the EE of the microspheres. The microspheres showed high % EE (31.18 % to 96.81 %. The microspheres were found to be discrete, oval with porous surface. The FTIR analysis confirmed no interaction of KFN with the polymer. The XRPD revealed the dispersion of drug within microspheres formulation. Sustained drug release profile over 12 h was achieved by PCL polymer. In conclusion, polymeric microspheres containing KFN can be successfully prepared using the technique of experimental design, and these results helped in finding the optimum formulation variables for EE of microspheres.
Lessing, Paul A [Idaho Falls, ID
2008-07-22
An electrochemically active hydrogen diffusion barrier which comprises an anode layer, a cathode layer, and an intermediate electrolyte layer, which is conductive to protons and substantially impermeable to hydrogen. A catalytic metal present in or adjacent to the anode layer catalyzes an electrochemical reaction that converts any hydrogen that diffuses through the electrolyte layer to protons and electrons. The protons and electrons are transported to the cathode layer and reacted to form hydrogen. The hydrogen diffusion barrier is applied to a polymeric substrate used in a storage tank to store hydrogen under high pressure. A storage tank equipped with the electrochemically active hydrogen diffusion barrier, a method of fabricating the storage tank, and a method of preventing hydrogen from diffusing out of a storage tank are also disclosed.
Wielandt method applied to the diffusion equations discretized by finite element nodal methods
International Nuclear Information System (INIS)
Mugica R, A.; Valle G, E. del
2003-01-01
Nowadays the numerical methods of solution to the diffusion equation by means of algorithms and computer programs result so extensive due to the great number of routines and calculations that should carry out, this rebounds directly in the execution times of this programs, being obtained results in relatively long times. This work shows the application of an acceleration method of the convergence of the classic method of those powers that it reduces notably the number of necessary iterations for to obtain reliable results, what means that the compute times they see reduced in great measure. This method is known in the literature like Wielandt method and it has incorporated to a computer program that is based on the discretization of the neutron diffusion equations in plate geometry and stationary state by polynomial nodal methods. In this work the neutron diffusion equations are described for several energy groups and their discretization by means of those called physical nodal methods, being illustrated in particular the quadratic case. It is described a model problem widely described in the literature which is solved for the physical nodal grade schemes 1, 2, 3 and 4 in three different ways: to) with the classic method of the powers, b) method of the powers with the Wielandt acceleration and c) method of the powers with the Wielandt modified acceleration. The results for the model problem as well as for two additional problems known as benchmark problems are reported. Such acceleration method can also be implemented to problems of different geometry to the proposal in this work, besides being possible to extend their application to problems in 2 or 3 dimensions. (Author)
Directory of Open Access Journals (Sweden)
Bruna Claudia Coppe
2016-01-01
Full Text Available The use of oral fluid as a biological matrix to monitor the use of drugs of abuse is a global trend because it presents several advantages and good correlation to the blood level. Thus, the present work aimed to develop and validate an analytical method for quantification and detection of solvents used as inhalants of abuse in oral fluid (OF, using Quantisal™ as collector device by headspace and gas chromatography coupled with a mass detector (HS-GC/MS. Chromatographic separation was performed with a ZB-BAC1 column and the total time of analysis was 11.8 min. The method showed good linearity (correlation coefficient higher than 0.99 for all solvents. The limits of detection ranged from 0.05 to 5 mg/L, while the lower limits of quantification ranged from 2.5 to 12.5 mg/L. Accuracy, precision, matrix effect, and residual effect presented satisfactory results, meeting the criteria accepted for the validation of bioanalytical methods. The method showed good selectivity considering that, for solvents coeluting at the same retention time, resolution was performed by the mass detector. The method developed proved to be adequate when applied in OF samples from users of drugs and may be used to monitor the abuse of inhalants in routine forensic analyses.
Energy Technology Data Exchange (ETDEWEB)
Galvao, Edney Rafael V.P.; Rodrigues, Marcos Allyson F.; Barbosa, Janaina Medeiros D.; Barillas, Jennys Lourdes M.; Dutra Junior, Tarcilio V.; Mata, Wilson da [Universidade Federal do Rio Grande do Norte (UFRN), Natal, RN (Brazil)
2008-07-01
Currently a resource more and more used by the petroleum industry to increase the efficiency of steam flood mechanism is the addition of solvents. The process can be understood as a combination of a thermal method (steam injection) with a miscible method (solvent injection), promoting, thus, the reduction of interfacial tensions and oil viscosity. The mobility of the displaced fluid is then improved, resulting in an increase of oil recovery. To better understand this improved oil recovery method, a numerical study of the process was driven contemplating the effects of some operational parameters (distance between wells, injection fluids rate, kind of solvent and injected solvent volume) on the accumulated production of oil and recovery factor. Semisynthetic models were used in this study but reservoir data can be extrapolated for practical applications situations on Potiguar Basin. Simulations were performed in STARS (CMG, 2007.11). It was found that injected solvent volumes increased oil recovery and oil rates. Further the majority of the injected solvent was produced and can be recycled. (author)
An atmospheric electrical method to determine the eddy diffusion ...
Indian Academy of Sciences (India)
Keywords. Atmospheric electrical profiles; electrode layer; ion–aerosol balance equations. ... eddy diffusion theory (K-theory) in our model equations. K-theory is appropriate for near neutral ...... limit of strong turbulent mixing; J. Geophys. Res.
Study of arsenic diffusion in dental therapy by nuclear methods
International Nuclear Information System (INIS)
Khalis, M.
1987-07-01
Activation by fast neutrons (14 MeV) allows the evaluation of radioactive arsenic distribution in the different parts of teeth of which the nerve was killed. As an average 60 % of the arsenic is found in the upper part 4.3 % in the middle part and 2.2 % in the apical part. About 34 % of arsenious anhydride is diffused into the organism. This quantitative analysis is a contribution to the therapeutic choice in function of element diffusion [fr
Solvent extraction as additional purification method for postconsumer plastic packaging waste
Thoden van Velzen, E.U.; Jansen, M.
2011-01-01
An existing solvent extraction process currently used to convert lightly polluted post-industrial packaging waste into high quality re-granulates was tested under laboratory conditions with highly polluted post-consumer packaging waste originating from municipal solid refuse waste. The objective was
Jelvehgari, Mitra; Barar, Jaleh; Valizadeh, Hadi; Shadrou, Sanam; Nokhodchi, Ali
2011-01-01
The aim was to prepare theophylline-loaded Eudragit RS 100 microsphere to achieve sustained release pattern with relatively high production yield. To this end, microspheres were prepared by oil/oil solvent evaporation method using an acetone-methanol mixture and liquid paraffin system containing aluminum tristearate. Drug release profiles were determined at pH 1.2 and 7.4. Morphology and solid state of microspheres were examined using SEM, DSC, X-ray powder diffraction (XRPD), and FT-IR. As the ratio of acetone/methanol increased during the preparation of microspheres the size of microsphere was reduced. The highest drug loading efficiency (87.21%) was obtained for the microsphere containing a high ratio of polymer to drug (6:1) and high volume of acetone. SEM studies showed that the microspheres are almost spherical with a few pores and cracks at surfaces. The FT-IR, XRPD and DSC results ruled out any chemical interaction between theophylline and Eudragit. The microspheres prepared with low ratio of polymer to drug (1:2) showed faster dissolution rate than those with high polymer to drug ratio. The ratio of polymer to drug and the volume of polymer solvent were found to be the key factors affecting the release profile which could lead to microspheres with desired release behavior.
Analysis of Diffusion Problems using Homotopy Perturbation and Variational Iteration Methods
DEFF Research Database (Denmark)
Barari, Amin; Poor, A. Tahmasebi; Jorjani, A.
2010-01-01
In this paper, variational iteration method and homotopy perturbation method are applied to different forms of diffusion equation. The diffusion equations have found wide applications in heat transfer problems, theory of consolidation and many other problems in engineering. The methods proposed...
Zhang, Shao Fei; Chen, Peng Hao; Zhang, Fei; Yang, Yan Fang; Liu, De Kun; Wu, Gang
2013-12-18
Emamectin benzoate is highly effective against insect pests and widely used in the world. However, its biological activity is limited because of high resistance of target insects and rapid degradation speed in fields. Preparation and physicochemical characterization of degradable microcapsules of emamectin benzoate were studied by modified solvent evaporation/extraction method using polylactide (PLA) as wall material. The influence of different compositions of the solvent in internal organic phase and external aqueous phase on diameter, span, pesticide loading, and entrapment rate of the microspheres was investigated. The results indicated that the process of solvent extraction and the formation of the microcapsules would be accelerated by adding water-miscible organic solvents such as ethyl ether, acetone, ethyl acetate, or n-butanol into internal organic phase and external aqueous phase. Accelerated formation of the microcapsules would result in entrapment rates of emamectin benzoate increased to as high as 97%. In addition, by adding ethanol into the external aqueous phase, diameters would reduce to 6.28 μm, whereas the loading efficiency of emamectin benzoate did not increase. The PLA microspheres prepared under optimum conditions were smoother and more spherical. The degradation rate in PLA microspheres of emamectin benzoate on the 10th day was 4.29 ± 0.74%, whereas the degradation rates of emamectin benzoate in methanol solution and solid technical material were 46.3 ± 2.11 and 22.7 ± 1.51%, respectively. The PLA skeleton had combined with emamectin benzoate in an amorphous or molecular state by using differential scanning calorimetry (DSC) determination. The results indicated that PLA microspheres of emamectin benzoate with high entrapment rate, loading efficiency, and physicochemical characteristics could be obtained by adding water-miscible organic solvents into the internal organic phase and external aqueous phase.
A method for distinguishing between propagons, diffusions, and locons
Energy Technology Data Exchange (ETDEWEB)
Seyf, Hamid Reza; Henry, Asegun [George W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States); School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States); Heat Lab, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States)
2016-07-14
The majority of intuition on phonon transport has been derived from studies of homogenous crystalline solids, where the atomic composition and structure are periodic. For this specific class of materials, the solutions to the equations of motions for the atoms (in the harmonic limit) result in plane wave modulated velocity fields for the normal modes of vibration. However, it has been known for several decades that whenever a system lacks periodicity, either compositional or structural, the normal modes of vibration can still be determined (in the harmonic limit), but the solutions take on different characteristics and many modes may not be plane wave modulated. Previous work has classified the types of vibrations into three primary categories, namely, propagons, diffusions, and locons. One can use the participation ratio to distinguish locons, from propagons and diffusons, which measures the extent to which a mode is localized. However, distinguishing between propagons and diffusons has remained a challenge, since both are spatially delocalized. Here, we present a new method that quantifies the extent to which a mode's character corresponds to a propagating mode, e.g., exhibits plane wave modulation. This then allows for clear and quantitative distinctions between propagons and diffusons. By resolving this issue quantitatively, one can now automate the classification of modes for any arbitrary material or structure, subject to a single constraint that the atoms must vibrate stably around their respective equilibrium sites. Several example test cases are studied including crystalline silicon and germanium, crystalline silicon with different defect concentrations, as well as amorphous silicon, germanium, and silica.
Lolita Tomsone; Zanda Kruma; Ruta Galoburda
2012-01-01
Horseradish (Armoracia rusticana) is a perennial herb belonging to the Brassicaceae family and contains biologically active substances. The aim of the current research was to determine best method for extraction of phenolic compounds from horseradish roots showing high antiradical activity. Three genotypes (No. 105; No. 106 and variety ‘Turku’) of horseradish roots were extracted with eight different solvents: n-hexane, ethyl acetate, diethyl ether, 2-propanol, acetone, ethanol (95%), ethanol...
Application of impulsive methods to the study of diffusion in solid state alloys
International Nuclear Information System (INIS)
Belaidouni, Said
1979-01-01
This research thesis deals with the field of high temperature melt environments, and more particularly with the determination of the contribution of different steps of the electrochemical reaction (charge transfer, transport of electro-active species, variation of the electrode surface condition). The use of metal electrodes highlighted the importance of phenomena of diffusion in the metal. This leaded to the use of impulsive methods to determine solid-state transport properties. After a presentation of the theoretical processing of impulsive methods (cell potential, transport equations, double-layer charge), and a discussion of the diffusion in metal alloys (diffusion flow, diffusion coefficients, grain boundary diffusion), the author reports an experimental investigation (installation and measurement equipment) and discusses the obtained results (alloy thermodynamics, diffusion studied by the deposition method, impulsive methods with potentiostatic or galvano-static pulses) [fr
On Solution of a Fractional Diffusion Equation by Homotopy Transform Method
International Nuclear Information System (INIS)
Salah, A.; Hassan, S.S.A.
2012-01-01
The homotopy analysis transform method (HATM) is applied in this work in order to find the analytical solution of fractional diffusion equations (FDE). These equations are obtained from standard diffusion equations by replacing a second-order space derivative by a fractional derivative of order α and a first order time derivative by a fractional derivative. Furthermore, some examples are given. Numerical results show that the homotopy analysis transform method is easy to implement and accurate when applied to a fractional diffusion equations.
International Nuclear Information System (INIS)
Coulomb, F.
1989-06-01
The aim of this work is to study methods for solving the diffusion equation, based on a primal or mixed-dual finite elements discretization and well suited for use on multiprocessors computers; domain decomposition methods are the subject of the main part of this study, the linear systems being solved by the block-Jacobi method. The origin of the diffusion equation is explained in short, and various variational formulations are reminded. A survey of iterative methods is given. The elemination of the flux or current is treated in the case of a mixed method. Numerical tests are performed on two examples of reactors, in order to compare mixed elements and Lagrange elements. A theoretical study of domain decomposition is led in the case of Lagrange finite elements, and convergence conditions for the block-Jacobi method are derived; the dissection decomposition is previously the purpose of a particular numerical analysis. In the case of mixed-dual finite elements, a study is led on examples and is confirmed by numerical tests performed for the dissection decomposition; furthermore, after being justified, decompositions along axes of symmetry are numerically tested. In the case of a decomposition into two subdomains, the dissection decomposition and the decomposition with an integrated interface are compared. Alternative directions methods are defined; the convergence of those relative to Lagrange elements is shown; in the case of mixed elements, convergence conditions are found [fr
Thermal diffusivity measurement by lock-in photothermal shadowgraph method
Energy Technology Data Exchange (ETDEWEB)
Cifuentes, A. [Instituto Politécnico Nacional, Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada, Unidad Legaria, Ciudad de México 11500 (Mexico); Departamento de Física Aplicada I, Escuela Técnica Superior de Ingeniería, Universidad del País Vasco UPV/EHU, Alameda Urquijo s/n, 48013 Bilbao (Spain); Alvarado, S. [Instituto Politécnico Nacional, Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada, Unidad Legaria, Ciudad de México 11500 (Mexico); Laboratory for Soft Matter and Biophysics, Department of Physics and Astronomy, KU Leuven, Celestijnenlaan 200D, Heverlee B-3001 (Belgium); Cabrera, H. [Centro Multidisciplinario de Ciencias, Instituto Venezolano de Investigaciones Científicas, IVIC, Mérida 5101, Venezuela and SPIE-ICTP Anchor Research in Optics Program Lab, International Centre for Theoretical Physics (ICTP), Strada Costiera 11, Trieste (Italy); Calderón, A.; Marín, E., E-mail: emarinm@ipn.mx [Instituto Politécnico Nacional, Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada, Unidad Legaria, Ciudad de México 11500 (Mexico)
2016-04-28
Here, we present a novel application of the shadowgraph technique for obtaining the thermal diffusivity of an opaque solid sample, inspired by the orthogonal skimming photothermal beam deflection technique. This new variant utilizes the shadow projected by the sample when put against a collimated light source. The sample is then heated periodically by another light beam, giving rise to thermal waves, which propagate across it and through its surroundings. Changes in the refractive index of the surrounding media due to the heating distort the shadow. This phenomenon is recorded and lock-in amplified in order to determine the sample's thermal diffusivity.
Modelling and simulation of diffusive processes methods and applications
Basu, SK
2014-01-01
This book addresses the key issues in the modeling and simulation of diffusive processes from a wide spectrum of different applications across a broad range of disciplines. Features: discusses diffusion and molecular transport in living cells and suspended sediment in open channels; examines the modeling of peristaltic transport of nanofluids, and isotachophoretic separation of ionic samples in microfluidics; reviews thermal characterization of non-homogeneous media and scale-dependent porous dispersion resulting from velocity fluctuations; describes the modeling of nitrogen fate and transport
Solvent extraction as a method of promoting uranium enrichment by chemical exchange
International Nuclear Information System (INIS)
Fathurrachman.
1995-01-01
This thesis examines a chemical exchange process for uranium enrichment using solvent extraction. The system selected is the isotope exchange for uranium species in the form of uranous and uranyl chloride complexes. Solvent extraction has been studied before by French workers for this application but little was published on this. Much of this present work is therefore novel. The equilibrium data for the extraction of U(IV) as U 4+ and U(VI) as UO 2 2+ from hydrochloric media into an organic phase containing tri-n-octylamine (TOA) in benzene is given. Benzene is used to prevent third phase formation. In 4 M HCl U(VI) was found to be very soluble in the organic phase but U(IV) was virtually insoluble. Most of the equilibrium data has been correlated by the Langmuir isotherm. This thesis also outlines the methodology that has to be used to design a plant based on this process. (author)
Effect of Solvent Type and Drying Method on Protein Retention in ...
African Journals Online (AJOL)
There appears to be a link between the pKa of the acids and the degree of chitosan–solvent interaction on the one hand, and protein retention on the other hand. Increase in elution pH from 1.2 to 5.0 did not significantly (P>0.05) affect protein retention. Furthermore, there was no significant difference (p>0.05) between the ...
On the self-diffusion process in liquid metals and alloys by the radioactive tracer method
International Nuclear Information System (INIS)
Ganovici, L.
1978-01-01
A theoretical and experimental study of self-diffusion process in liquid metals and alloys is presented. There are only a few pure metals for which diffusion coefficients in a liquid state are known. The thesis aims at increasing the number of liquid metals for which diffusion coefficients are available, by determining these values for liquids: Cd, Tl, Sb and Te. The self-diffusion coefficients of Te in some tellurium based liquid alloys such as Tl 2 Te, PbTe and Bi 90 Te 10 were also determined. Self-diffusion coefficients have been measured using two radioactive tracer methods: a) the capillary-reservoir method; b) the semi-infinite capillary method. The self-diffusion coefficients were derived from the measured radioactive concentration profile, using the solutions of Fick's second law for appropriate initial and limit conditions. The temperature dependence study of self-diffusion coefficients in liquids Cd, Tl, Sb and Te, was used to check some theoretical models on the diffusion mechanism in metallic melts. The experimental diffusion data interpreted in terms of the Arrhenius type temperature dependence, was used to propose two simple empiric relations for determining self diffusion coefficients of group I liquid metals and for liquid semi-metals. It was established a marked decrease of self-diffusion coefficients of liquid Te close to the solidification temperature. The diffusivity of Te in liquid Tl 2 Te points to an important decrease close to the solidification temperature. A simplified model was proposed for the diffusion structural unit in this alloy and the hard sphere model for liquid metals was checked by comparing the theoretical and experimental self-diffusion coefficients. (author)
Energy Technology Data Exchange (ETDEWEB)
Salerno, S [ENEA, Casaccia (Italy). Area Energia Ambiente e Salute; Tartaglia, R [Unita Sanitaria Locale 10/D, Firenze (Italy); Garzi, S; Biagioni, A [Istituto tecnico Leonardo da Vinci, Firenze (Italy)
1995-06-01
The aim of this research is the application of the method of organizational congruences before and after the substitution of organic solvents with vegetable agents for the cleaning offset printing machine in order to assess the organizational changes. A solvent free process is the goal of the SUBSPRINT project (Technology Transfer Program of the European Community). In this study it is shown how human and environmental health is improved by using vegetable agents through this change may lead to some other organizational constraints such as the time needed, the monotony and repetitiveness of the technical actions involved. The authors underline that the knowledge of the new technology impact of health help for a better understanding of the resistance to the change and help for a further amelioration of it.
Directory of Open Access Journals (Sweden)
Carla M. Teglia
2015-10-01
Full Text Available An efficient generic static headspace gas chromatography (HSGC method was developed, optimized and validated for the routine determination of several residual solvents (RS in drug substance, using a strategy with two sets of calibration. Dimethylsulfoxide (DMSO was selected as the sample diluent and internal standards were used to minimize signal variations due to the preparative step. A gas chromatograph from Agilent Model 6890 equipped with flame ionization detector (FID and a DB-624 (30 m×0.53 mm i.d., 3.00 µm film thickness column was used. The inlet split ratio was 5:1. The influencing factors in the chromatographic separation of the analytes were determined through a fractional factorial experimental design. Significant variables: the initial temperature (IT, the final temperature (FT of the oven and the carrier gas flow rate (F were optimized using a central composite design. Response transformation and desirability function were applied to find out the optimal combination of the chromatographic variables to achieve an adequate resolution of the analytes and short analysis time. These conditions were 30 °C for IT, 158 °C for FT and 1.90 mL/min for F. The method was proven to be accurate, linear in a wide range and very sensitive for the analyzed solvents through a comprehensive validation according to the ICH guidelines. Keywords: Headspace gas chromatography, Residual solvents, Pharmaceuticals, Surface response methodology, Desirability function
Ren, Yue; Wang, He; Liu, Jiangjiang; Zhang, Zhiping; McLuckey, Morgan N; Ouyang, Zheng
2013-10-01
Paper spray has been developed as a fast sampling ionization method for direct analysis of raw biological and chemical samples using mass spectrometry (MS). Quantitation of therapeutic drugs in blood samples at high accuracy has also been achieved using paper spray MS without traditional sample preparation or chromatographic separation. The paper spray ionization is a process integrated with a fast extraction of the analyte from the raw sample by a solvent, the transport of the extracted analytes on the paper, and a spray ionization at the tip of the paper substrate with a high voltage applied. In this study, the influence on the analytical performance by the solvent-substrate systems and the selection of the elution methods was investigated. The protein hemoglobin could be observed from fresh blood samples on silanized paper or from dried blood spots on silica-coated paper. The on-paper separation of the chemicals during the paper spray was characterized through the analysis of a mixture of the methyl violet 2B and methylene blue. The mode of applying the spray solvent was found to have a significant impact on the separation. The results in this study led to a better understanding of the analyte elution, on-paper separation, as well as the ionization processes of the paper spray. This study also help to establish a guideline for optimizing the analytical performance of paper spray for direct analysis of target analytes using mass spectrometry.
Note: interpreting iterative methods convergence with diffusion point of view
Hong, Dohy
2013-01-01
In this paper, we explain the convergence speed of different iteration schemes with the fluid diffusion view when solving a linear fixed point problem. This interpretation allows one to better understand why power iteration or Jacobi iteration may converge faster or slower than Gauss-Seidel iteration.
Methods of diffusion of innovation within small seafood enterprises ...
African Journals Online (AJOL)
In present essay, technology level enhancement of small seafood enterprises is studied based on technology diffusion. New technologies attraction in small enterprises causes competition especially in small sea food enterprises in internal markets (considering lack of water resources). Therefore, to accomplish such thing, ...
Atomic diffusion theory challenging the Cahn-Hilliard method
International Nuclear Information System (INIS)
Nastar, M.
2014-01-01
Our development of the self-consistent mean-field (SCMF) kinetic theory for nonuniform alloys leads to the statement that kinetic correlations induced by the vacancy diffusion mechanism have a dramatic effect on nano-scale diffusion phenomena, leading to nonlinear features of the interdiffusion coefficients. Lattice rate equations of alloys including nonuniform gradients of chemical potential are derived within the Bragg-Williams statistical approximation and the third shell kinetic approximation of the SCMF theory. General driving forces including deviations of the free energy from a local equilibrium thermodynamic formulation are introduced. These deviations are related to the variation of vacancy motion due to the spatial variation of the alloy composition. During the characteristic time of atomic diffusion, multiple exchanges of the vacancy with the same atoms may happen, inducing atomic kinetic correlations that depend as well on the spatial variation of the alloy composition. As long as the diffusion driving forces are uniform, the rate equations are shown to obey in this form the Onsager formalism of thermodynamics of irreversible processes (TIP) and the TIP-based Cahn-Hilliard diffusion equation. If now the chemical potential gradients are not uniform, the continuous limit of the present SCMF kinetic equations does not coincide with the Cahn-Hilliard (CH) equation. In particular, the composition gradient and higher derivative terms depending on kinetic parameters add to the CH thermodynamic-based composition gradient term. Indeed, a diffusion equation written as a mobility multiplied by a thermodynamic formulation of the driving forces is shown to be inadequate. In the reciprocal space, the thermodynamic driving force has to be multiplied by a nonlinear function of the wave vector accounting for the variation of kinetic correlations with composition inhomogeneities. Analytical expressions of the effective interdiffusion coefficient are given for two limit
A symmetrized quasi-diffusion method for solving multidimensional transport problems
International Nuclear Information System (INIS)
Miften, M.M.; Larsen, E.W.
1992-01-01
In this paper, the authors propose a 'symmetrized' QD (SQD) method in which the non-self-adjoint QD diffusion problem is replaced by two self-adjoint diffusion problems. These problems are more easily discretized and more efficiently solved than in the standard QD method. They also give SQD calculational results for transport problems in x-y geometry
Analysis of the Diffuse Domain Method for Second Order Elliptic Boundary Value Problems
Burger, Martin; Elvetun, Ole; Schlottbom, Matthias
2017-01-01
The diffuse domain method for partial differential equations on complicated geometries recently received strong attention in particular from practitioners, but many fundamental issues in the analysis are still widely open. In this paper, we study the diffuse domain method for approximating second
Effective diffusion coefficient of radon in concrete, theory and method for field measurements
International Nuclear Information System (INIS)
Culot, M.V.J.; Olson, H.G.; Schiager, K.J.
1976-01-01
A linear diffusion model serves as the basis for determination of an effective radon diffusion coefficient in concrete. The coefficient was needed to later allow quantitative prediction of radon accumulation within and behind concrete walls after application of an impervious radon barrier. A resolution of certain discrepancies noted in the literature in the use of an effective diffusion coefficient to model diffusion of a radioactive gas through a porous medium is suggested. An outline of factors expected to affect the concrete physical structure and the effective diffusion coefficient of radon through it is also presented. Finally, a field method for evaluating effective radon diffusion coefficients in concrete is proposed and results of measurements performed on a concrete foundation wall are compared with similar published values of gas diffusion coefficients in concrete. (author)
International Nuclear Information System (INIS)
Cardon, Clement
2016-01-01
This Ph.D. topic is focused on the modelling of stratification kinetics for an oxide-metal corium pool (U-O-Zr-steel system) in terms of multicomponent and multiphase diffusion. This work is part of a larger research effort for the development of a detailed corium pool modelling based on a CFD approach for thermal hydraulics. The overall goal is to improve the understanding of the involved phenomena and obtain closure laws for integral macroscopic models. The phase-field method coupled with an energy functional using the CALPHAD method appears to be relevant for this purpose. In a first part, we have developed a diffuse interface model in order to describe the diffusion process in the U-O system. This model has been coupled with a CALPHAD thermodynamic database and its parameterization has been developed with, in particular, an up-scaling procedure related to the interface thickness. Then, within the framework of a modelling for the U-O-Zr ternary system, we have proposed a generalization of the diffuse interface model through an assumption of local equilibrium for redox mechanisms. A particular attention was paid to the model analysis by 1D numerical simulations with a special focus on the steady state composition profiles. Finally we have applied this model to the U-O-Zr-Fe system. For that purpose, we have considered a configuration close to small-scale experimental tests of oxide-metal corium pool stratification. (author) [fr
Directory of Open Access Journals (Sweden)
Qian Zhang
2014-01-01
Full Text Available The paper presents a framework for the construction of Monte Carlo finite volume element method (MCFVEM for the convection-diffusion equation with a random diffusion coefficient, which is described as a random field. We first approximate the continuous stochastic field by a finite number of random variables via the Karhunen-Loève expansion and transform the initial stochastic problem into a deterministic one with a parameter in high dimensions. Then we generate independent identically distributed approximations of the solution by sampling the coefficient of the equation and employing finite volume element variational formulation. Finally the Monte Carlo (MC method is used to compute corresponding sample averages. Statistic error is estimated analytically and experimentally. A quasi-Monte Carlo (QMC technique with Sobol sequences is also used to accelerate convergence, and experiments indicate that it can improve the efficiency of the Monte Carlo method.
Yang, Hongmei; Wan, Debin; Song, Fengrui; Liu, Zhiqiang; Liu, Shuying
2013-02-05
Helium direct analysis in real time (He-DART) mass spectrometry (MS) analysis of labile compounds usually tends to be challenging because of the occurrence of prominent fragmentation, which obscures the assigning of an ion to an independent species or merely a fragment in a mixture. In the present work, argon DART (Ar-DART) MS in conjunction with makeup solvents has been demonstrated to analyze a variety of labile compounds including nucleosides, alkaloids, glucose, and other small molecules. The results presented here confirm that Ar-DART can generate significantly less energetic ions than conventional He-DART and is able to produce the intact molecular ions with little or no fragmentation in both positive and negative ion modes. Adding a makeup solvent (absolute ethyl alcohol, methanol, fluorobenzene, or acetone) to the argon gas stream at the exit of the DART ion source can result in 1-2 orders of magnitude increase in detection signals. The sensitivity attainable by Ar-DART was found to be comparable to that by He-DART. The investigation of influence of solvents improves our understanding of the fundamental desorption and ionization processes in DART. The practical application of this rapid and high throughput method is demonstrated by the successful analysis of a natural product (Crude Kusnezoff Monkshood) extract, demonstrating the great potential in mixture research.
Celik, Saliha Esin; Ozyürek, Mustafa; Güçlü, Kubilay; Apak, Reşat
2010-06-15
Antioxidants are health beneficial compounds that can protect cells and macromolecules (e.g., fats, lipids, proteins, and DNA) from the damage of reactive oxygen species (ROS). Solvent effect is a crucial parameter on the chemical behaviour of antioxidant compounds but there has been limited information regarding its role on antioxidant capacity and its assays. Therefore, the present study was undertaken to investigate the total antioxidant capacity (TAC) of some certain lipophilic and hydrophilic antioxidants, measured in different solvent media such as ethanol (EtOH) (100%), methanol (MeOH) (100%), methanol/water (4:1, v/v), methanol/water (1:1, v/v), dichloromethane (DCM)/EtOH (9:1, v/v). The cupric reducing antioxidant capacity (CUPRAC) values of selected antioxidants were experimentally reported in this work as trolox equivalent antioxidant capacity (TEAC), and compared to those found by reference TAC assays, i.e., 2,2'-azinobis(3-ethylbenzothiazoline-6-sulfonic acid)/persulphate (ABTS/persulphate) and ferric reducing antioxidant power (FRAP) methods. The TAC values of synthetic mixtures of antioxidants were experimentally measured as trolox equivalents and compared to those theoretically found by making use of the principle of additivity of absorbances assuming no chemical interaction between the mixture constituents. Possible synergistic (e.g., BHT and BHA in DCM/EtOH) or antagonistic behaviours of these synthetic mixtures were investigated in relation to solvent selection.
Role of iron catalyst impregnated by solvent swelling method in pyrolytic removal of coal nitrogen
Energy Technology Data Exchange (ETDEWEB)
Hayashi, J.; Kusakabe, K.; Morooka, S.; Nielsen, M.; Furimsky, E. [Kyushu University, Fukuoka (Japan). Dept. of Chemical Science and Technology
1995-11-01
Organometallic iron precursors, ferrocene and ferric acetate, were impregnated into Illinois No. 6 (IL), Wyoming (WY) and Yallourn (YL) coals by solvent swelling technique in THF, ethanol, and a THF/ethanol binary solvent. Then iron-impregnated coals were pyrolyzed in a flow of helium at atmospheric pressure in a fixed bed and a thermobalance. Conversion of coal nitrogen to N{sub 2} was 20, 38 and 30% respectively, for original IL, WY, and YL coals. Iron formed from both precursors lowered the onset temperature of N{sub 2} evolution by 20-100{degree}C. When ferrocene was impregnated in coals at a concentration of 1.7-1.8 wt% as Fe, nitrogen conversion was increased to 52, 71 and 68% for IL, WY and YL coals, respectively. Ferric acetate impregnated into IL coal from THF/ethanol solution increased the nitrogen conversion much more than that from ethanol solution. The expansion of microporous coal structure by the swelling was essential for better dispersion of the catalyst precursor. The evolution of HCN as well as NH{sub 3} was effectively suppressed above 600{degree}C by the presence of iron but not influenced significantly by combinations of catalyst precursors and solvents. The increase in N{sub 2} yield was compensated by the decrease in nitrogen emitted as HCN and NH{sub 3} and in tar and char. The increase in CO evolution from the iron-impregnated IL coal at 600-800{degree}C was explained by catalytic rearrangement of aromatic structure of char, accompanying the removal of nitrogen as N{sub 2}. In a range of 600-750{degree}C, the evolution of CO as well as N{sub 2} from the other coals increased remarkably with a significant decrease in CO{sub 2} gasification in char microproes. 32 refs., 9 figs., 3 tabs.
Diffusion Geometry Based Nonlinear Methods for Hyperspectral Change Detection
2010-05-12
for matching biological spectra across a data base of hyperspectral pathology slides acquires with different instruments in different conditions, as...generalizing wavelets and similar scaling mechanisms. Plain Sight Systems, Inc. -7- Proprietary and Confidential To be specific, let the bi-Markov...remarkably well. Conventional nearest neighbor search , compared with a diffusion search. The data is a pathology slide ,each pixel is a digital
Improvement of wind tunnel experiment method for atmospheric diffusion
International Nuclear Information System (INIS)
Nakai, Masayuki; Sada, Koichi
1987-01-01
A wind direction fluctuation vane was added to CRIEPI's large - scale atmospheric diffusion wind tunnel for the purpose of increasing and controlling turbulence intensity. When the wind direction fluctuation vane was operated lateral plume spread and lateral turbulence intersity became greater than for cases when it was not operated. Use of the vane improved the ability of the wind tunnel to simulate plane spread under natural conditions. (author)
A novel family of DG methods for diffusion problems
Johnson, Philip; Johnsen, Eric
2017-11-01
We describe and demonstrate a novel family of numerical schemes for handling elliptic/parabolic PDE behavior within the discontinuous Galerkin (DG) framework. Starting from the mixed-form approach commonly applied for handling diffusion (examples include Local DG and BR2), the new schemes apply the Recovery concept of Van Leer to handle cell interface terms. By applying recovery within the mixed-form approach, we have designed multiple schemes that show better accuracy than other mixed-form approaches while being more flexible and easier to implement than the Recovery DG schemes of Van Leer. While typical mixed-form approaches converge at rate 2p in the cell-average or functional error norms (where p is the order of the solution polynomial), many of our approaches achieve order 2p +2 convergence. In this talk, we will describe multiple schemes, including both compact and non-compact implementations; the compact approaches use only interface-connected neighbors to form the residual for each element, while the non-compact approaches add one extra layer to the stencil. In addition to testing the schemes on purely parabolic PDE problems, we apply them to handle the diffusive flux terms in advection-diffusion systems, such as the compressible Navier-Stokes equations.
Quarles, C Derrick; Randunu, K Manoj; Brumaghim, Julia L; Marcus, R Kenneth
2011-10-01
The analysis of metal-binding proteins requires careful sample manipulation to ensure that the metal-protein complex remains in its native state and the metal retention is preserved during sample preparation or analysis. Chemical analysis for the metal content in proteins typically involves some type of liquid chromatography/electrophoresis separation step coupled with an atomic (i.e., inductively coupled plasma-optical emission spectroscopy or -mass spectrometry) or molecular (i.e., electrospray ionization-mass spectrometry) analysis step that requires altered-solvent introduction techniques. UV-VIS absorbance is employed here to monitor the iron content in human holo-transferrin (Tf) under various solvent conditions, changing polarity, pH, ionic strength, and the ionic and hydrophobic environment of the protein. Iron loading percentages (i.e. 100% loading equates to 2 Fe(3+):1 Tf) were quantitatively determined to evaluate the effect of solvent composition on the retention of Fe(3+) in Tf. Maximum retention of Fe(3+) was found in buffered (20 mM Tris) solutions (96 ± 1%). Exposure to organic solvents and deionized H(2)O caused release of ~23-36% of the Fe(3+) from the binding pocket(s) at physiological pH (7.4). Salt concentrations similar to separation conditions used for ion exchange had little to no effect on Fe(3+) retention in holo-Tf. Unsurprisingly, changes in ionic strength caused by additions of guanidine HCl (0-10 M) to holo-Tf resulted in unfolding of the protein and loss of Fe(3+) from Tf; however, denaturing and metal loss was found not to be an instantaneous process for additions of 1-5 M guanidinium to Tf. In contrast, complete denaturing and loss of Fe(3+) was instantaneous with ≥6 M additions of guanidinium, and denaturing and loss of iron from Tf occurred in parallel proportions. Changes to the hydrophobicity of Tf (via addition of 0-14 M urea) had less effect on denaturing and release of Fe(3+) from the Tf binding pocket compared to changes
Research on GPU-accelerated algorithm in 3D finite difference neutron diffusion calculation method
International Nuclear Information System (INIS)
Xu Qi; Yu Ganglin; Wang Kan; Sun Jialong
2014-01-01
In this paper, the adaptability of the neutron diffusion numerical algorithm on GPUs was studied, and a GPU-accelerated multi-group 3D neutron diffusion code based on finite difference method was developed. The IAEA 3D PWR benchmark problem was calculated in the numerical test. The results demonstrate both high efficiency and adequate accuracy of the GPU implementation for neutron diffusion equation. (authors)
International Nuclear Information System (INIS)
Wareing, T.A.
1993-01-01
New methods are presented for diffusion-synthetic accelerating the S N equations in slab and x-y geometries with the corner balance spatial differencing scheme. With the standard diffusion-synthetic acceleration method, the discretized diffusion problem is derived from the discretized S N problem to insure stability through consistent differencing. The major difference between our new methods and standard diffusion-synthetic acceleration is that the discretized diffusion problem is derived from a discretization of the P 1 equations, independently of the discretized S N problem. We present theoretical and numerical results to show that these new methods are unconditionally efficient in slab and x-y geometries with rectangular spatial meshes and isotropic scattering. (orig.)
Spectral nodal method for one-speed X,Y-geometry Eigenvalue diffusion problems
International Nuclear Information System (INIS)
Dominguez, Dany S.; Lorenzo, Daniel M.; Hernandez, Carlos G.; Barros, Ricardo C.; Silva, Fernando C. da
2001-01-01
Presented here is a new numerical nodal method for steady-state multidimensional neutron diffusion equation in rectangular geometry. Our method is based on a spectral analysis of the transverse-integrated nodal diffusion equations. These equations are obtained by integrating the diffusion equation in X and Y directions, and then considering flat approximations for the transverse leakage terms. These flat approximations are the only approximations that we consider in this method; as a result the numerical solutions are completely free from truncation errors in slab geometry. We show numerical results to illustrate the method's accuracy for coarse mesh calculations in a heterogeneous medium. (author)
Assessment of Purex solvent cleanup methods using a mixer-settler system
International Nuclear Information System (INIS)
Mailen, J.C.; Tallent, O.K.
1984-11-01
A test system consisting of three mixer-settlers in series has been used to determine the usefulness of several possible aqueous scrub solutions for cleanup of TBP solvent in fuel reprocessing plants. The simulated solvent that was treated was nominally 0.1 mM zirconium, 0.2 mM uranium, 0.4 mM dibutyl phosphate, and 0.3 mM HNO 3 . Five aqueous scrub solutions - sodium carbonate/tartrate, hydroxylamine/tartaric acid, hydroxylamine/citric acid, hydrazine/oxalic acid, and LiOH/sucrose - were evaluated. The order of effectiveness of these solutions for removal of contaminants was: sodium carbonate/tartrate, hydrazine/oxalic acid, LiOH/sucrose, and the two hydroxylamine solutions. Interfacial crud, which was related to the presence of zirconium and DBP, was observed in all cases except the LiOH/sucrose solution. The recommended system would use sodium carbonate/tartrate. If sodium usage must be minimized, a hydroxylamine-containing scrub followed by a sodium carbonate/tartrate scrub is recommended. 13 references, 11 figures, 21 tables
Directory of Open Access Journals (Sweden)
Sarah D. Lichenstein
2016-09-01
Full Text Available Purpose: Diffusion MRI provides a non-invasive way of estimating structural connectivity in the brain. Many studies have used diffusion phantoms as benchmarks to assess the performance of different tractography reconstruction algorithms and assumed that the results can be applied to in vivo studies. Here we examined whether quality metrics derived from a common, publically available, diffusion phantom can reliably predict tractography performance in human white matter tissue. Material and Methods: We compared estimates of fiber length and fiber crossing among a simple tensor model (diffusion tensor imaging, a more complicated model (ball-and-sticks and model-free (diffusion spectrum imaging, generalized q-sampling imaging reconstruction methods using a capillary phantom and in vivo human data (N=14. Results: Our analysis showed that evaluation outcomes differ depending on whether they were obtained from phantom or human data. Specifically, the diffusion phantom favored a more complicated model over a simple tensor model or model-free methods for resolving crossing fibers. On the other hand, the human studies showed the opposite pattern of results, with the model-free methods being more advantageous than model-based methods or simple tensor models. This performance difference was consistent across several metrics, including estimating fiber length and resolving fiber crossings in established white matter pathways. Conclusions: These findings indicate that the construction of current capillary diffusion phantoms tends to favor complicated reconstruction models over a simple tensor model or model-free methods, whereas the in vivo data tends to produce opposite results. This brings into question the previous phantom-based evaluation approaches and suggests that a more realistic phantom or simulation is necessary to accurately predict the relative performance of different tractography reconstruction methods. Acronyms: BSM: ball-and-sticks model; d
Energy Technology Data Exchange (ETDEWEB)
Bretscher, M M [Argonne National Laboratory, Argonne, IL 60439 (United States)
1985-07-01
Simple diffusion theory cannot be used to evaluate control rod worths in thermal neutron reactors because of the strongly absorbing character of the control material. However, reliable control rod worths can be obtained within the framework of diffusion theory if the control material is characterized by a set of mesh-dependent effective diffusion parameters. For thin slab absorbers the effective diffusion parameters can be expressed as functions of a suitably-defined pair of 'blackness coefficients'. Methods for calculating these blackness coefficients in the P1, P3, and P5 approximations, with and without scattering, are presented. For control elements whose geometry does not permit a thin slab treatment, other methods are needed for determining the effective diffusion parameters. One such method, based on reaction rate ratios, is discussed. (author)
Experimental Methods and Development of Models on Diffusion of Nuclides onto Rocks
International Nuclear Information System (INIS)
Park, Chung-Kyun; Lee, Jae-Kwang; Baik, Min-Hoon
2007-01-01
In the context of nuclear waste repositories, the rock matrix can act as a barrier against radionuclide migration and matrix diffusion can be an important mechanism for delaying the arrival times to the biosphere. It takes a growing interest whether matrix diffusion is an important retarding and dispersing transport mechanism for solutes carried by groundwater in fractured porous media. It can retard solutes by spreading them from the flowing groundwater into the diluting reservoir of the interconnected pore space of the rock matrix, and providing an increased surface for sorption processes. Diffusion experiments has been carried in crystalline rocks to determine the diffusivities of some radionuclides either by through-diffusion cells or in-diffusion setups. We'd like to compare the experimental methods and their functions according to sorption properties of species
Computation of short-time diffusion using the particle simulation method
International Nuclear Information System (INIS)
Janicke, L.
1983-01-01
The method of particle simulation allows a correct description of turbulent diffusion even in areas near the source and the computation of overall average values (anticipated values). The model is suitable for dealing with complex situation. It is derived from the K-model which describes the dispersion of noxious matter using the diffusion formula. (DG) [de
A multigrid Newton-Krylov method for flux-limited radiation diffusion
International Nuclear Information System (INIS)
Rider, W.J.; Knoll, D.A.; Olson, G.L.
1998-01-01
The authors focus on the integration of radiation diffusion including flux-limited diffusion coefficients. The nonlinear integration is accomplished with a Newton-Krylov method preconditioned with a multigrid Picard linearization of the governing equations. They investigate the efficiency of the linear and nonlinear iterative techniques
International Nuclear Information System (INIS)
Riquelme, Rodrigo; Lira, Ignacio; Perez-Lopez, Carlos; Rayas, Juan A; RodrIguez-Vera, Ramon
2007-01-01
Two methods to measure the diffusion coefficient of a species in a liquid by optical interferometry were compared. The methods were tested on a 1.75 M NaCl aqueous solution diffusing into water at 26 deg. C. Results were D = 1.587 x 10 -9 m 2 s -1 with the first method and D = 1.602 x 10 -9 m 2 s -1 with the second method. Monte Carlo simulation was used to assess the possible dispersion of these results. The standard uncertainties were found to be of the order of 0.05 x 10 -9 m 2 s -1 with both methods. We found that the value of the diffusion coefficient obtained by either method is very sensitive to the magnification of the optical system, and that if diffusion is slow the measurement of time does not need to be very accurate
Energy Technology Data Exchange (ETDEWEB)
Sasaki, T.; Aoyama, S.; Yoshida, H.; Kobayashi, T.; Takagi, I. [Tokyo Univ. (Japan). Dept. of Nuclear Engineering; Kulyako, Y.; Samsonov, M.; Miyasoedov, B. [Russian Academy of Sciences, Moscow (Russian Federation). V. I. Vernadsky Institute of Geochemistry and Analytical Chemistry (GEOKHI); Moriyama, H. [Kyoto Univ. (Japan). Research Reactor Inst.
2012-07-01
Apparent formation constants of Pu(IV) and Th(IV) with two kinds of humic acids were determined in 0.1 M NaClO{sub 4} at 25 C using a solvent extraction method with thenoyltrifluoroacetone in xylene. The acid dissociation constants of humic acids were also measured by potentiometric titration and used as the degree of dissociation for calculating the formation constants. The effect of solution conditions, such as the pH, the initial metal and humic acid concentrations, and the ionic strength, on the formation constants was examined. The obtained data were compared with the ones in the literature. (orig.)
A method to measure the diffusion coefficient by neutron wave propagation for limited samples
International Nuclear Information System (INIS)
Woznicka, U.
1986-03-01
A study has been made of the use of the neutron wave and pulse propagation method for measurement of thermal neutron diffusion parameters. Earlier works an homogenous and heterogeneous media are reviewed. A new method is sketched for the determination of the diffusion coefficient for samples of limited size. The principle is to place a relatively thin slab of the material between two blocks of a medium with known properties. The advantages and disadvantages of the method are discussed. (author)
Determination of axial diffusion coefficients by the Monte-Carlo method
International Nuclear Information System (INIS)
Milgram, M.
1994-01-01
A simple method to calculate the homogenized diffusion coefficient for a lattice cell using Monte-Carlo techniques is demonstrated. The method relies on modelling a finite reactor volume to induce a curvature in the flux distribution, and then follows a large number of histories to obtain sufficient statistics for a meaningful result. The goal is to determine the diffusion coefficient with sufficient accuracy to test approximate methods built into deterministic lattice codes. Numerical results are given. (author). 4 refs., 8 figs
An accurate method for the determination of unlike potential parameters from thermal diffusion data
International Nuclear Information System (INIS)
El-Geubeily, S.
1997-01-01
A new method is introduced by means of which the unlike intermolecular potential parameters can be determined from the experimental measurements of the thermal diffusion factor as a function of temperature. The method proved to be easy, accurate, and applicable two-, three-, and four-parameter potential functions whose collision integrals are available. The potential parameters computed by this method are found to provide a faith full representation of the thermal diffusion data under consideration. 3 figs., 4 tabs
Method to produce water-soluble sugars from biomass using solvents containing lactones
Dumesic, James A.; Luterbacher, Jeremy S.
2017-08-08
A process to produce an aqueous solution of carbohydrates that contains C6-sugar-containing oligomers, C6 sugar monomers, C5-sugar-containing oligomers, C5 sugar monomers, or any combination thereof is presented. The process includes the steps of reacting biomass or a biomass-derived reactant with a solvent system including a lactone and water, and an acid catalyst. The reaction yields a product mixture containing water-soluble C6-sugar-containing oligomers, C6-sugar monomers, C5-sugar-containing oligomers, C5-sugar monomers, or any combination thereof. A solute is added to the product mixture to cause partitioning of the product mixture into an aqueous layer containing the carbohydrates and a substantially immiscible organic layer containing the lactone.
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.
Numerical methods for calculating thermal residual stresses and hydrogen diffusion
International Nuclear Information System (INIS)
Leblond, J.B.; Devaux, J.; Dubois, D.
1983-01-01
Thermal residual stresses and hydrogen concentrations are two major factors intervening in cracking phenomena. These parameters were numerically calculated by a computer programme (TITUS) using the FEM, during the deposition of a stainless clad on a low-alloy plate. The calculation was performed with a 2-dimensional option in four successive steps: thermal transient calculation, metallurgical transient calculation (determination of the metallurgical phase proportions), elastic-plastic transient (plain strain conditions), hydrogen diffusion transient. Temperature and phase dependence of hydrogen diffusion coefficient and solubility constant. The following results were obtained: thermal calculations are very consistent with experiments at higher temperatures (due to the introduction of fusion and solidification latent heats); the consistency is not as good (by 70 degrees) for lower temperatures (below 650 degrees C); this was attributed to the non-introduction of gamma-alpha transformation latent heat. The metallurgical phase calculation indicates that the heat affected zone is almost entirely transformed into bainite after cooling down (the martensite proportion does not exceed 5%). The elastic-plastic calculations indicate that the stresses in the heat affected zone are compressive or slightly tensile; on the other hand, higher tensile stresses develop on the boundary of the heat affected zone. The transformation plasticity has a definite influence on the final stress level. The return of hydrogen to the clad during the bainitic transformation is but an incomplete phenomenon and the hydrogen concentration in the heat affected zone after cooling down to room temperature is therefore sufficient to cause cold cracking (if no heat treatment is applied). Heat treatments are efficient in lowering the hydrogen concentration. These results enable us to draw preliminary conclusions on practical means to avoid cracking. (orig.)
International Nuclear Information System (INIS)
Hayward, Robert M.; Rahnema, Farzad; Zhang, Dingkang
2013-01-01
Highlights: ► A new hybrid stochastic–deterministic transport theory method to couple with diffusion theory. ► The method is implemented in 2D hexagonal geometry. ► The new method produces excellent results when compared with Monte Carlo reference solutions. ► The method is fast, solving all test cases in less than 12 s. - Abstract: A new hybrid stochastic–deterministic transport theory method, which is designed to couple with diffusion theory, is presented. The new method is an extension of the incident flux response expansion method, and it combines the speed of diffusion theory with the accuracy of transport theory. With ease of use in mind, the new method is derived in such a way that it can be implemented with only minimal modifications to an existing diffusion theory method. A new angular expansion, which is necessary for the diffusion theory coupling, is developed in 2D and 3D. The method is implemented in 2D hexagonal geometry, and an HTTR benchmark problem is used to test its accuracy in a standalone configuration. It is found that the new method produces excellent results (with average relative error in partial current less than 0.033%) when compared with Monte Carlo reference solutions. Furthermore, the method is fast, solving all test cases in less than 12 s
A method for optimizing the cosine response of solar UV diffusers
Pulli, Tomi; Kärhä, Petri; Ikonen, Erkki
2013-07-01
Instruments measuring global solar ultraviolet (UV) irradiance at the surface of the Earth need to collect radiation from the entire hemisphere. Entrance optics with angular response as close as possible to the ideal cosine response are necessary to perform these measurements accurately. Typically, the cosine response is obtained using a transmitting diffuser. We have developed an efficient method based on a Monte Carlo algorithm to simulate radiation transport in the solar UV diffuser assembly. The algorithm takes into account propagation, absorption, and scattering of the radiation inside the diffuser material. The effects of the inner sidewalls of the diffuser housing, the shadow ring, and the protective weather dome are also accounted for. The software implementation of the algorithm is highly optimized: a simulation of 109 photons takes approximately 10 to 15 min to complete on a typical high-end PC. The results of the simulations agree well with the measured angular responses, indicating that the algorithm can be used to guide the diffuser design process. Cost savings can be obtained when simulations are carried out before diffuser fabrication as compared to a purely trial-and-error-based diffuser optimization. The algorithm was used to optimize two types of detectors, one with a planar diffuser and the other with a spherically shaped diffuser. The integrated cosine errors—which indicate the relative measurement error caused by the nonideal angular response under isotropic sky radiance—of these two detectors were calculated to be f2=1.4% and 0.66%, respectively.
DETERMINATION OF MOISTURE DIFFUSION COEFFICIENT OF LARCH BOARD WITH FINITE DIFFERENCE METHOD
Directory of Open Access Journals (Sweden)
Qiaofang Zhou
2011-04-01
Full Text Available This paper deals with the moisture diffusion coefficient of Dahurian Larch (Larix gmelinii Rupr. by use of the Finite Difference Method (FDM. To obtain moisture distributions the dimensional boards of Dahurian Larch were dried, from which test samples were cut and sliced evenly into 9 pieces in different drying periods, so that moisture distributions at different locations and times across the thickness of Dahurian Larch were obtained with a weighing method. With these experimental data, FDM was used to solve Fick’s one-dimensional unsteady-state diffusion equation, and the moisture diffusion coefficient across the thickness at specified time was obtained. Results indicated that the moisture diffusion coefficient decreased from the surface to the center of the Dahurian Larch wood, and it decreased with decreasing moisture content at constant wood temperature; as the wood temperature increased, the moisture diffusion coefficient increased, and the effect of the wood temperature on the moisture diffusion coefficient was more significant than that of moisture content. Moisture diffusion coefficients were different for the two experiments due to differing diffusivity of the specimens.
Zhu, Yanjie; Peng, Xi; Wu, Yin; Wu, Ed X; Ying, Leslie; Liu, Xin; Zheng, Hairong; Liang, Dong
2017-02-01
To develop a new model-based method with spatial and parametric constraints (MB-SPC) aimed at accelerating diffusion tensor imaging (DTI) by directly estimating the diffusion tensor from highly undersampled k-space data. The MB-SPC method effectively incorporates the prior information on the joint sparsity of different diffusion-weighted images using an L1-L2 norm and the smoothness of the diffusion tensor using a total variation seminorm. The undersampled k-space datasets were obtained from fully sampled DTI datasets of a simulated phantom and an ex-vivo experimental rat heart with acceleration factors ranging from 2 to 4. The diffusion tensor was directly reconstructed by solving a minimization problem with a nonlinear conjugate gradient descent algorithm. The reconstruction performance was quantitatively assessed using the normalized root mean square error (nRMSE) of the DTI indices. The MB-SPC method achieves acceptable DTI measures at an acceleration factor up to 4. Experimental results demonstrate that the proposed method can estimate the diffusion tensor more accurately than most existing methods operating at higher net acceleration factors. The proposed method can significantly reduce artifact, particularly at higher acceleration factors or lower SNRs. This method can easily be adapted to MR relaxometry parameter mapping and is thus useful in the characterization of biological tissue such as nerves, muscle, and heart tissue. © 2016 American Association of Physicists in Medicine.
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...
Li, Xiaofan; Nie, Qing
2009-01-01
Many applications in materials involve surface diffusion of elastically stressed solids. Study of singularity formation and long-time behavior of such solid surfaces requires accurate simulations in both space and time. Here we present a high-order boundary integral method for an elastically stressed solid with axi-symmetry due to surface diffusions. In this method, the boundary integrals for isotropic elasticity in axi-symmetric geometry are approximated through modified alternating quadratu...
International Nuclear Information System (INIS)
Riftanio Natapratama Hidayat; Maria Christina Prihatiningsih; Duyeh Setiawan
2015-01-01
Determination of the distribution coefficient (K d ) of the rhenium and tungsten conducted for the purpose of knowing the value of K d of the two elements. K d value determination is applied to the process of separation rhenium-188 from target of tungsten-188 for the purposes purification of radioisotopes that are made to meet the radionuclide and radiochemical purity. The K d value determination using solvent extraction with methyl ethyl ketone (MEK). Prior to the determination of K d values, determined beforehand the optimum conditions of extraction process based on the effect of agitation time, the volume of MEK, and the pH of the solution. Confirmation the results of the extraction was conducted using UV-Vis spectrophotometer with a complexing KSCN under acidic conditions and reductant SnCl 2 . The results showed that the optimum condition extraction process to feed each of 10 ppm is when the agitation for 10 minutes, the volume of MEK in 20 ml, and the pH below 5. Obtained the maximum recovery of rhenium are drawn to the organic phase as much as 9.545 ppm. However, the condition of the extraction process does not affect the migration of tungsten to the organic phase. Then the maximum K d values obtained at 2.7566 rhenium and tungsten maximum K d is 0.0873. Optimum conditions of extraction process can be further tested on radioactive rhenium and tungsten as an alternative to the separation of radioisotopes. (author)
Eco-friendly all-carbon paper electronics fabricated by a solvent-free drawing method
International Nuclear Information System (INIS)
Kanaparthi, Srinivasulu; Badhulika, Sushmee
2016-01-01
Here we report the fabrication of high-performance all-carbon temperature and infrared (IR) sensors with a solvent-free multiwalled carbon nanotube (MWCNT) trace as the sensing element and commercial graphite pencil trace as the electrical contact on recyclable and biodegradable cellulose filter paper without using any toxic materials or complex procedures. The temperature sensor shows a large negative temperature coefficient of resistance (TCR) in the range of −3100 ppm K −1 to −4900 ppm K −1 , which is comparable to available commercial temperature sensors, and an activation energy of 34.85 meV. The IR sensor shows a high responsivity of 58.5 V W −1 , which is greater than reported IR sensors with similar dimensions. A detailed study of the conduction mechanism in MWCNTs with temperature and the photo response with IR illumination was done and it was found that the conduction is due to thermally assisted hopping in band tails and the photo response is bolometric in nature. The successful fabrication of these sensors on cellulose filter paper with a comparable performance to existing components indicates that it is possible to fabricate high-performance electronics using low-cost, eco-friendly materials without the need for expensive clean-room processing techniques or harmful chemicals. (paper)
The uranium separation from Ru using Tbp solvent by membrane emulsion method
International Nuclear Information System (INIS)
Bintarti, A. N.; Bambang, EHB. J.; Pramono, J.
1998-01-01
An extraction process for uranium (U) separation from ruthenium (Ru) by tributyl phosphate (Tbp) as a solvent with kerosene as a diluent and surfactant the Span-80 as emulator has been performed. A sodium carbonate solution having ph 10-11 was used as the internal phase. the feed contained U and Ru in HNO 3 solution, while butanol was used as the membrane sp liter. the membrane used for extraction had a composition of 5% vol surfactant, 10% vol Tbp, 35% vol kerosene and 50% vol Na 2 CO 3 solution. The mixing time and speed were varied in value, so were the acidity levels, ranging from 0.5 M, 0.75 M up to 1 M. The result of the experimental separation of a mixture containing 5000 ppm U and 325 ppm Ru showed that a molarity of 0.5 M HNO 3 in the feed, 15 minutes mixing time, and 800 rpm mixing speed were found to be the best conditions for the extraction. Such condition had resulted in achieving the value of stripping distribution coefficient K d for U= 0.5660 with 49.73% U recovery efficiency and a practically zero separation factor from Ru
A combined reconstruction-classification method for diffuse optical tomography
Energy Technology Data Exchange (ETDEWEB)
Hiltunen, P [Department of Biomedical Engineering and Computational Science, Helsinki University of Technology, PO Box 3310, FI-02015 TKK (Finland); Prince, S J D; Arridge, S [Department of Computer Science, University College London, Gower Street London, WC1E 6B (United Kingdom)], E-mail: petri.hiltunen@tkk.fi, E-mail: s.prince@cs.ucl.ac.uk, E-mail: s.arridge@cs.ucl.ac.uk
2009-11-07
We present a combined classification and reconstruction algorithm for diffuse optical tomography (DOT). DOT is a nonlinear ill-posed inverse problem. Therefore, some regularization is needed. We present a mixture of Gaussians prior, which regularizes the DOT reconstruction step. During each iteration, the parameters of a mixture model are estimated. These associate each reconstructed pixel with one of several classes based on the current estimate of the optical parameters. This classification is exploited to form a new prior distribution to regularize the reconstruction step and update the optical parameters. The algorithm can be described as an iteration between an optimization scheme with zeroth-order variable mean and variance Tikhonov regularization and an expectation-maximization scheme for estimation of the model parameters. We describe the algorithm in a general Bayesian framework. Results from simulated test cases and phantom measurements show that the algorithm enhances the contrast of the reconstructed images with good spatial accuracy. The probabilistic classifications of each image contain only a few misclassified pixels.
A method to calibrate a solar pyranometer for measuring reference diffuse irradiance
Energy Technology Data Exchange (ETDEWEB)
Reda, I.; Stoffel, T.; Myers, D. [National Renewable Energy Laboratory, Golden, CO (United States)
2003-02-01
Accurate pyranometer calibrations, traceable to internationally recognized standards, are critical for solar irradiance measurements. One calibration method is the component summation, where the pyranometers are calibrated outdoors under clear sky conditions, and the reference global solar irradiance is calculated as the sum of two reference components, the diffuse and subtended beam solar irradiances. The beam component is measured with pyrheliometers traceable to the World Radiometric Reference, while there is no internationally recognized reference for the diffuse component. In the absence of such a reference, we present a method to consistently calibrate pyranometers for measuring the diffuse component with an estimated uncertainty of {+-} (3% of reading +1 W/m{sup 2}). The method is based on using a modified shade/unshade method, and pyranometers with less than 1 W/m{sup 2} thermal offset errors. We evaluated the consistency of our method by calibrating three pyranometers four times. Calibration results show that the responsivity change is within {+-} 0.52% for the three pyranometers. We also evaluated the effect of calibrating pyranometers unshaded, then using them shaded to measure diffuse irradiance. We calibrated three unshaded pyranometers using the component summation method. Their outdoor measurements of clear sky diffuse irradiance, from sunrise to sundown, showed that the three calibrated pyranometers can be used to measure the diffuse irradiance to within {+-} 1.4 W/m{sup 2} variation from the reference irradiance. (author)
Putri, D. K. Y.; Kusuma, H. S.; Syahputra, M. E.; Parasandi, D.; Mahfud, M.
2017-12-01
Patchouli plant (Pogostemon cablin Benth) is one of the important essential oil-producing plant, contributes more than 50% of total exports of Indonesia’s essential oil. However, the extraction of patchouli oil that has been done in Indonesia is generally still used conventional methods that require enormous amount of energy, high solvent usage, and long time of extraction. Therefore, in this study, patchouli oil extraction was carried out by using microwave hydrodistillation and solvent-free microwave extraction methods. Based on this research, it is known that the extraction of patchouli oil using microwave hydrodistillation method with longer extraction time (240 min) only produced patchouli oil’s yield 1.2 times greater than solvent-free microwave extraction method which require faster extraction time (120 min). Otherwise the analysis of electric consumption and the environmental impact, the solvent-free microwave extraction method showed a smaller amount when compared with microwave hydrodistillation method. It is conclude that the use of solvent-free microwave extraction method for patchouli oil extraction is suitably method as a new green technique.
Eom, Taeyong; Cho, Hyun-Deok; Kim, Junghyun; Park, Mihee; An, Jinyoung; Kim, Moosung; Kim, Sheen-Hee; Han, Sang Beom
2017-11-01
A simple and rapid method for the simultaneous determination of 11 mycotoxins - aflatoxins B 1 , B 2 , G 1 and G 2 ; fumonisins B 1 , B 2 and B 3 ; ochratoxin A; zearalenone; deoxynivalenol; and T-2 toxin - in edible oils was established using liquid chromatography tandem mass spectrometry (LC-MS/MS). In this study, QuEChERS (Quick, Easy, Cheap, Effective, Rugged and Safe), QuEChERS with dispersive liquid-liquid microextraction, and solvent extraction were examined for sample preparation. Among these methods, solvent extraction with a mixture of formic acid/acetonitrile (5/95, v/v) successfully extracted all target mycotoxins. Subsequently, a defatting process using n-hexane was employed to remove the fats present in the edible oil samples. Mass spectrometry was carried out using electrospray ionisation in polarity switching mode with multiple reaction monitoring. The developed LC-MS/MS method was validated by assessing the specificity, linearity, recovery, limit of quantification (LOQ), accuracy and precision with reference to Commission Regulation (EC) 401/2006. Mycotoxin recoveries of 51.6-82.8% were achieved in addition to LOQs ranging from 0.025 ng/g to 1 ng/g. The edible oils proved to be relatively uncomplicated matrices and the developed method was applied to 9 edible oil samples, including soybean oil, corn oil and rice bran oil, to evaluate potential mycotoxin contamination. The levels of detection were significantly lower than the international regulatory standards. Therefore, we expect that our developed method, based on simple, two-step sample preparation process, will be suitable for the large-scale screening of mycotoxin contamination in edible oils.
Detection of diffusible substances
Energy Technology Data Exchange (ETDEWEB)
Warembourg, M [Lille-1 Univ., 59 - Villeneuve-d' Ascq (France)
1976-12-01
The different steps of a radioautographic technique for the detection of diffusible substances are described. Using this radioautographic method, the topographic distribution of estradiol-concentrating neurons was studied in the nervous system and pituitary of the ovariectomized mouse and guinea-pig. A relatively good morphological preservation of structures can be ascertained on sections from unfixed, unembedded tissues prepared at low temperatures and kept-under relatively low humidity. The translocation or extraction of diffusible substances is avoided by directly mounting of frozen sections on dried photographic emulsion. Since no solvent is used, this technique excludes the major sources of diffusion artifacts and permits to be in favourable conditions for the localization of diffusible substances.
Measurement of molecular diffusion coefficients of carbon dioxide and methane in heavy oil
Energy Technology Data Exchange (ETDEWEB)
Gu, Y.; Tharanivasan, A.K.; Yang, C. [Regina Univ., SK (Canada)
2004-07-01
Vapour extraction (VAPEX) is a solvent-based thermal recovery process which is considered to be a viable process for recovering heavy oil. In order to develop a solvent-based enhanced oil recovery (EOR) operation, it is necessary to know the rate and extent of oil mobilization by the solvent. The molecular diffusion coefficient of solvent gas in heavy oil must be known. In this study, the pressure decay method was used to measure the molecular diffusivity of a gas solvent in heavy oil by monitoring the decaying pressure. The pressure decay method is a non-intrusive method in which physical contact is made between the gas solvent and the heavy oil. The pressure versus time data are measured until the heavy oil reaches complete saturation. The diffusion coefficient can be determined from the measured data and a mathematical model. In this study, the molecular diffusion coefficients of carbon dioxide-heavy oil and methane-heavy oil systems were measured and compared. The experiments were performed in closed high-pressure cells at constant reservoir temperature. An analytical solution was also obtained to predict the pressure in the gas phase and for the boundary conditions at the solvent-heavy oil interface for each solvent. Solvent diffusivity was determined by finding the best match of the numerically predicted and experimentally measured pressures.
Application of the SPH method in nodal diffusion analyses of SFR cores
Energy Technology Data Exchange (ETDEWEB)
Nikitin, Evgeny; Fridman, Emil [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Div. Reactor Safety; Mikityuk, K. [Paul Scherrer Institut, Villigen (Switzerland)
2016-07-01
The current study investigated the potential of the SPH method, applied to correct the few-group XS produced by Serpent, to further improve the accuracy of the nodal diffusion solutions. The procedure for the generation of SPH-corrected few-group XS is presented in the paper. The performance of the SPH method was tested on a large oxide SFR core from the OECD/NEA SFR benchmark. The reference SFR core was modeled with the DYN3D and PARCS nodal diffusion codes using the SPH-corrected few-group XS generated by Serpent. The nodal diffusion results obtained with and without SPH correction were compared to the reference full-core Serpent MC solution. It was demonstrated that the application of the SPH method improves the accuracy of the nodal diffusion solutions, particularly for the rodded core state.
Mao, Wei; Ma, Hongzhu; Wang, Bo
2009-08-15
A mild simple method for nitration of aromatic compounds, various solid acids as catalysts, the air treated with the corona discharge generator as nitrating agent, the liquid-phase nitration of toluene, at ambient temperature and atmospheric pressure without solvent has been investigated. The results show that SO(4)(2-)/TiO(2) (ST) and SO(4)(2-)/TiO(2) doped with CeO(2) (STC) catalysts displayed good nitration activity in the experiments. It is an attractive method for the environmentally friendly synthesis of nitroaromatic compounds. Moreover, only mononitrotoluenes were detected in the products, and the ratio of para-nitrotoluene and ortho-nitrotoluene was approximately 1:1 with various catalysts. A maximum yield of about 11.4% was achieved for mononitrotoluenes in STC reaction system in 3h.
An inherently parallel method for solving discretized diffusion equations
International Nuclear Information System (INIS)
Eccleston, B.R.; Palmer, T.S.
1999-01-01
A Monte Carlo approach to solving linear systems of equations is being investigated in the context of the solution of discretized diffusion equations. While the technique was originally devised decades ago, changes in computer architectures (namely, massively parallel machines) have driven the authors to revisit this technique. There are a number of potential advantages to this approach: (1) Analog Monte Carlo techniques are inherently parallel; this is not necessarily true to today's more advanced linear equation solvers (multigrid, conjugate gradient, etc.); (2) Some forms of this technique are adaptive in that they allow the user to specify locations in the problem where resolution is of particular importance and to concentrate the work at those locations; and (3) These techniques permit the solution of very large systems of equations in that matrix elements need not be stored. The user could trade calculational speed for storage if elements of the matrix are calculated on the fly. The goal of this study is to compare the parallel performance of Monte Carlo linear solvers to that of a more traditional parallelized linear solver. The authors observe the linear speedup that they expect from the Monte Carlo algorithm, given that there is no domain decomposition to cause significant communication overhead. Overall, PETSc outperforms the Monte Carlo solver for the test problem. The PETSc parallel performance improves with larger numbers of unknowns for a given number of processors. Parallel performance of the Monte Carlo technique is independent of the size of the matrix and the number of processes. They are investigating modifications to the scheme to accommodate matrix problems with positive off-diagonal elements. They are also currently coding an on-the-fly version of the algorithm to investigate the solution of very large linear systems
International Nuclear Information System (INIS)
Gao, Weihong; Rigout, Muriel; Owens, Huw
2016-01-01
In this work, the Stöber process was applied to produce uniform silica nanoparticles (SNPs) in the meso-scale size range. The novel aspect of this work was to control the produced silica particle size by only varying the volume of the solvent ethanol used, whilst fixing the other reaction conditions. Using this one-step Stöber-based solvent varying (SV) method, seven batches of SNPs with target diameters ranging from 70 to 400 nm were repeatedly reproduced, and the size distribution in terms of the polydispersity index (PDI) was well maintained (within 0.1). An exponential equation was used to fit the relationship between the particle diameter and ethanol volume. This equation allows the prediction of the amount of ethanol required in order to produce particles of any target diameter within this size range. In addition, it was found that the reaction was completed in approximately 2 h for all batches regardless of the volume of ethanol. Structurally coloured artificial opal photonic crystals (PCs) were fabricated from the prepared SNPs by self-assembly under gravity sedimentation.
Gao, Weihong; Rigout, Muriel; Owens, Huw
2016-12-01
In this work, the Stöber process was applied to produce uniform silica nanoparticles (SNPs) in the meso-scale size range. The novel aspect of this work was to control the produced silica particle size by only varying the volume of the solvent ethanol used, whilst fixing the other reaction conditions. Using this one-step Stöber-based solvent varying (SV) method, seven batches of SNPs with target diameters ranging from 70 to 400 nm were repeatedly reproduced, and the size distribution in terms of the polydispersity index (PDI) was well maintained (within 0.1). An exponential equation was used to fit the relationship between the particle diameter and ethanol volume. This equation allows the prediction of the amount of ethanol required in order to produce particles of any target diameter within this size range. In addition, it was found that the reaction was completed in approximately 2 h for all batches regardless of the volume of ethanol. Structurally coloured artificial opal photonic crystals (PCs) were fabricated from the prepared SNPs by self-assembly under gravity sedimentation.
Anisotropy in Ba2Cu3O4Cl2 single crystals grown by the traveling solvent floating zone method
International Nuclear Information System (INIS)
Yamada, Shigeki; Iwagaki, Yohei; Noro, Sumiko
2007-01-01
Magnetic and electrical properties of layered copper oxychloride Ba 2 Cu 3 O 4 Cl 2 single crystals are measured. Single crystal growth of Ba 2 Cu 3 O 4 Cl 2 by the traveling solvent floating zone method is attempted using Ba 3 Cu 2 O 4 Cl 2 as solvent. By optimization of the growth conditions, large single crystals of (φ5mmx30mm) of Ba 2 Cu 3 O 4 Cl 2 are grown. The resistivity with the current parallel to the c-axis is 10 2 -10 3 times larger than that with the current perpendicular to the a-axis. The temperature dependence of the dielectric spectrum for each direction is measured and analyzed by using the Debye model. The spectrum width, which is related to the effective number of electrons (n/m), does not show an appreciable dependence on temperature. The characteristic frequencies at which the dielectric constant changes, which are related to the dissipation (γ), increase with warming. The temperature dependence is almost the same as the resistivity curve. This indicates that the hopping process dominates both DC- and AC-type electrical transport. The spectrum width with the electric field parallel to the a-axis is 30 times larger than that with the electric field parallel to the c-axis. On the other hand, the characteristic frequencies do not show an appreciable dependence on electric field direction
Energy Technology Data Exchange (ETDEWEB)
Gao, Weihong [The University of Manchester, School of Materials (United Kingdom); Rigout, Muriel [University of Leeds, School of Design (United Kingdom); Owens, Huw, E-mail: Huw.Owens@manchester.ac.uk [The University of Manchester, School of Materials (United Kingdom)
2016-12-15
In this work, the Stöber process was applied to produce uniform silica nanoparticles (SNPs) in the meso-scale size range. The novel aspect of this work was to control the produced silica particle size by only varying the volume of the solvent ethanol used, whilst fixing the other reaction conditions. Using this one-step Stöber-based solvent varying (SV) method, seven batches of SNPs with target diameters ranging from 70 to 400 nm were repeatedly reproduced, and the size distribution in terms of the polydispersity index (PDI) was well maintained (within 0.1). An exponential equation was used to fit the relationship between the particle diameter and ethanol volume. This equation allows the prediction of the amount of ethanol required in order to produce particles of any target diameter within this size range. In addition, it was found that the reaction was completed in approximately 2 h for all batches regardless of the volume of ethanol. Structurally coloured artificial opal photonic crystals (PCs) were fabricated from the prepared SNPs by self-assembly under gravity sedimentation.
Ezaki, Naofumi; Watanabe, Yoshifumi; Mori, Hideharu
2015-10-27
As surfactants for preparation of nonaqueous microcapsule dispersions by the emulsion solvent evaporation method, three copolymers composed of stearyl methacrylate (SMA) and glycidyl methacrylate (GMA) with different monomer sequences (i.e., random, block, and block-random) were synthesized by reversible addition-fragmentation chain transfer (RAFT) polymerization. Despite having the same comonomer composition, the copolymers exhibited different functionality as surfactants for creating emulsions with respective dispersed and continuous phases consisting of methanol and isoparaffin solvent. The optimal monomer sequence for the surfactant was determined based on the droplet sizes and the stabilities of the emulsions created using these copolymers. The block-random copolymer led to an emulsion with better stability than obtained using the random copolymer and a smaller droplet size than achieved with the block copolymer. Modification of the epoxy group of the GMA unit by diethanolamine (DEA) further decreased the droplet size, leading to higher stability of the emulsion. The DEA-modified block-random copolymer gave rise to nonaqueous microcapsule dispersions after evaporation of methanol from the emulsions containing colored dyes in their dispersed phases. These dispersions exhibited high stability, and the particle sizes were small enough for application to the inkjet printing process.
Comparison of two disc diffusion methods with minimum inhibitory ...
African Journals Online (AJOL)
Susceptibility to penicillin, ciprofloxacin, tetracycline, ceftriaxone and spectinomycin and cefixime were determined by CSLI and AGSP method and Kappa statistics used to analyse the data with SPSS software. Results: All isolates were susceptible to ceftriaxone and spectinomycin by three methods. Ninety‑nine (99%) ...
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)
Numerical study of water diffusion in biological tissues using an improved finite difference method
International Nuclear Information System (INIS)
Xu Junzhong; Does, Mark D; Gore, John C
2007-01-01
An improved finite difference (FD) method has been developed in order to calculate the behaviour of the nuclear magnetic resonance signal variations caused by water diffusion in biological tissues more accurately and efficiently. The algorithm converts the conventional image-based finite difference method into a convenient matrix-based approach and includes a revised periodic boundary condition which eliminates the edge effects caused by artificial boundaries in conventional FD methods. Simulated results for some modelled tissues are consistent with analytical solutions for commonly used diffusion-weighted pulse sequences, whereas the improved FD method shows improved efficiency and accuracy. A tightly coupled parallel computing approach was also developed to implement the FD methods to enable large-scale simulations of realistic biological tissues. The potential applications of the improved FD method for understanding diffusion in tissues are also discussed. (note)
Interface methods for hybrid Monte Carlo-diffusion radiation-transport simulations
International Nuclear Information System (INIS)
Densmore, Jeffery D.
2006-01-01
Discrete diffusion Monte Carlo (DDMC) is a technique for increasing the efficiency of Monte Carlo simulations in diffusive media. An important aspect of DDMC is the treatment of interfaces between diffusive regions, where DDMC is used, and transport regions, where standard Monte Carlo is employed. Three previously developed methods exist for treating transport-diffusion interfaces: the Marshak interface method, based on the Marshak boundary condition, the asymptotic interface method, based on the asymptotic diffusion-limit boundary condition, and the Nth-collided source technique, a scheme that allows Monte Carlo particles to undergo several collisions in a diffusive region before DDMC is used. Numerical calculations have shown that each of these interface methods gives reasonable results as part of larger radiation-transport simulations. In this paper, we use both analytic and numerical examples to compare the ability of these three interface techniques to treat simpler, transport-diffusion interface problems outside of a more complex radiation-transport calculation. We find that the asymptotic interface method is accurate regardless of the angular distribution of Monte Carlo particles incident on the interface surface. In contrast, the Marshak boundary condition only produces correct solutions if the incident particles are isotropic. We also show that the Nth-collided source technique has the capacity to yield accurate results if spatial cells are optically small and Monte Carlo particles are allowed to undergo many collisions within a diffusive region before DDMC is employed. These requirements make the Nth-collided source technique impractical for realistic radiation-transport calculations
Alcázar-Alay, Sylvia C; Osorio-Tobón, J Felipe; Forster-Carneiro, Tânia; Meireles, M Angela A
2017-09-01
This work involves the application of physical separation methods to concentrate the pigment of semi-defatted annatto seeds, a noble vegetal biomass rich in bixin pigments. Semi-defatted annatto seeds are the residue produced after the extraction of the lipid fraction from annatto seeds using supercritical fluid extraction (SFE). Semi-defatted annatto seeds are use in this work due to three important reasons: i) previous lipid extraction is necessary to recovery the tocotrienol-rich oil present in the annatto seeds, ii) an initial removal of the oil via SFE process favors bixin separation and iii) the cost of raw material is null. Physical methods including i) the mechanical fractionation method and ii) an integrated process of mechanical fractionation method and low-pressure solvent extraction (LPSE) were studied. The integrated process was proposed for processing two different semi-defatted annatto materials denoted Batches 1 and 2. The cost of manufacture (COM) was calculated for two different production scales (5 and 50L) considering the integrated process vs. only the mechanical fractionation method. The integrated process showed a significantly higher COM than mechanical fractionation method. This work suggests that mechanical fractionation method is an adequate and low-cost process to obtain a rich-pigment product from semi-defatted annatto seeds. Copyright © 2017 Elsevier Ltd. All rights reserved.
Method of independently operating a group of stages within a diffusion cascade
International Nuclear Information System (INIS)
Benedict, M.; Allen, J.F.; Levey, H.B.
1976-01-01
A method of operating a group of the diffusion stages of a productive diffusion cascade with counter-current flow is described. The group consists of a top and a bottom stage which isolates the group from the cascade. The diffused gas produced in the top stage is circulated to the feed of the bottom stage, while at the same time undiffused gas from the bottom stage is circulated to the feed of the top stage whereby major changes in inventory distribution within the group of stages are prevented
Preparation of standard mixtures of gas hydrocarbons in air by the diffusion dilution method
International Nuclear Information System (INIS)
Garcia, M. R.; Perez, M. M.
1979-01-01
An original diffusion system able to produce continuously gaseous samples is described. This system can generate samples with concentrations of benzene in air from 0.1 to 1 ppm a reproducible way. The diffusion dilution method used Is also studied. The use of this diffusion system has been extended to the preparation of binary mixtures (benzene-toluene). Whit a secondary dilution device is possible preparing these mixtures over a wide range of concentrations (0.11 to 0.04 ppm for benzene and 0.06 to 0.02 for toluene). (Author) 7 refs
Fadda, Hala M; Chen, Xin; Aburub, Aktham; Mishra, Dinesh; Pinal, Rodolfo
2014-07-01
To explore the application of solution calorimetry for measuring drug solubility in experimentally challenging situations while providing additional information on the physical properties of the solute material. A semi-adiabatic solution calorimeter was used to measure the heat of dissolution of prednisolone and chlorpropamide in aqueous solvents and of griseofulvin and ritonavir in viscous solutions containing polyvinylpyrrolidone and N-ethylpyrrolidone. Dissolution end point was clearly ascertained when heat generation stopped. The heat of solution was a linear function of dissolved mass for all drugs (solution of 9.8 ± 0.8, 28.8 ± 0.6, 45.7 ± 1.6 and 159.8 ± 20.1 J/g were obtained for griseofulvin, ritonavir, prednisolone and chlorpropamide, respectively. Saturation was identifiable by a plateau in the heat signal and the crossing of the two linear segments corresponds to the solubility limit. The solubilities of prednisolone and chlopropamide in water by the calorimetric method were 0.23 and 0.158 mg/mL, respectively, in agreement with the shake-flask/HPLC-UV determined values of 0.212 ± 0.013 and 0.169 ± 0.015 mg/mL, respectively. For the higher solubility and high viscosity systems of griseofulvin and ritonavir in NEP/PVP mixtures, respectively, solubility values of 65 and 594 mg/g, respectively, were obtained. Solution calorimetry offers a reliable method for measuring drug solubility in organic and aqueous solvents. The approach is complementary to the traditional shake-flask method, providing information on the solid properties of the solute. For highly viscous solutions, the calorimetric approach is advantageous.
On the Diffusion Coefficient of Two-step Method for LWR analysis
International Nuclear Information System (INIS)
Lee, Deokjung; Choi, Sooyoung; Smith, Kord S.
2015-01-01
The few-group constants including diffusion coefficients are generated from the assembly calculation results. Once the assembly calculation is done, the cross sections (XSs) are spatially homogenized, and a critical spectrum calculation is performed in order to take into account the neutron leakages of the lattice. The diffusion coefficient is also generated through the critical spectrum calculation. Three different methods of the critical spectrum calculation such as B1 method, P1 method, and fundamental mode (FM) calculation method are considered in this paper. The diffusion coefficients can also be affected by transport approximations for the transport XS calculation which is used in the assembly transport lattice calculation in order to account for the anisotropic scattering effects. The outflow transport approximation and the inflow transport approximation are investigated in this paper. The accuracy of the few group data especially the diffusion coefficients has been studied to optimize the combination of the transport correction methods and the critical spectrum calculation methods using the UNIST lattice physics code STREAM. The combination of the inflow transport approximation and the FM method is shown to provide the highest accuracy in the LWR core calculations. The methodologies to calculate the diffusion coefficients have been reviewed, and the performances of them have been investigated with a LWR core problem. The combination of the inflow transport approximation and the fundamental mode critical spectrum calculation shows the smallest errors in terms of assembly power distribution
Tanaka, Hiroaki; Inaka, Koji; Sugiyama, Shigeru; Takahashi, Sachiko; Sano, Satoshi; Sato, Masaru; Yoshitomi, Susumu
2004-01-01
We developed a new protein crystallization method has been developed using a simplified counter-diffusion method for optimizing crystallization condition. It is composed of only a single capillary, the gel in the silicon tube and the screw-top test tube, which are readily available in the laboratory. The one capillary can continuously scan a wide range of crystallization conditions (combination of the concentrations of the precipitant and the protein) unless crystallization occurs, which means that it corresponds to many drops in the vapor-diffusion method. The amount of the precipitant and the protein solutions can be much less than in conventional methods. In this study, lysozyme and alpha-amylase were used as model proteins for demonstrating the efficiency of this method. In addition, one-dimensional (1-D) simulations of the crystal growth were performed based on the 1-D diffusion model. The optimized conditions can be applied to the initial crystallization conditions for both other counter-diffusion methods with the Granada Crystallization Box (GCB) and for the vapor-diffusion method after some modification.
International Nuclear Information System (INIS)
Densmore, Jeffery D.; Thompson, Kelly G.; Urbatsch, Todd J.
2012-01-01
Discrete Diffusion Monte Carlo (DDMC) is a technique for increasing the efficiency of Implicit Monte Carlo radiative-transfer simulations in optically thick media. In DDMC, particles take discrete steps between spatial cells according to a discretized diffusion equation. Each discrete step replaces many smaller Monte Carlo steps, thus improving the efficiency of the simulation. In this paper, we present an extension of DDMC for frequency-dependent radiative transfer. We base our new DDMC method on a frequency-integrated diffusion equation for frequencies below a specified threshold, as optical thickness is typically a decreasing function of frequency. Above this threshold we employ standard Monte Carlo, which results in a hybrid transport-diffusion scheme. With a set of frequency-dependent test problems, we confirm the accuracy and increased efficiency of our new DDMC method.
Diffusion-synthetic acceleration methods for the discrete-ordinates equations
International Nuclear Information System (INIS)
Larsen, E.W.
1983-01-01
The diffusion-synthetic acceleration (DSA) method is an iterative procedure for obtaining numerical solutions of discrete-ordinates problems. The DSA method is operationally more complicated than the standard source-iteration (SI) method, but if encoded properly it converges much more rapidly, especially for problems with diffusion-like regions. In this article we describe the basic ideas beind the DSA method and give a (roughly chronological) review of its long development. We conclude with a discussion which covers additional topics, including some remaining open problems and the status of current efforts aimed at solving these problems
First-Order Hyperbolic System Method for Time-Dependent Advection-Diffusion Problems
2014-03-01
accuracy, with rapid convergence over each physical time step, typically less than five Newton iter - ations. 1 Contents 1 Introduction 3 2 Hyperbolic...however, we employ the Gauss - Seidel (GS) relaxation, which is also an O(N) method for the discretization arising from hyperbolic advection-diffusion system...advection-diffusion scheme. The linear dependency of the iterations on Table 1: Boundary layer problem ( Convergence criteria: Residuals < 10−8.) log10Re
A coarse-mesh nodal method-diffusive-mesh finite difference method
International Nuclear Information System (INIS)
Joo, H.; Nichols, W.R.
1994-01-01
Modern nodal methods have been successfully used for conventional light water reactor core analyses where the homogenized, node average cross sections (XSs) and the flux discontinuity factors (DFs) based on equivalence theory can reliably predict core behavior. For other types of cores and other geometries characterized by tightly-coupled, heterogeneous core configurations, the intranodal flux shapes obtained from a homogenized nodal problem may not accurately portray steep flux gradients near fuel assembly interfaces or various reactivity control elements. This may require extreme values of DFs (either very large, very small, or even negative) to achieve a desired solution accuracy. Extreme values of DFs, however, can disrupt the convergence of the iterative methods used to solve for the node average fluxes, and can lead to a difficulty in interpolating adjacent DF values. Several attempts to remedy the problem have been made, but nothing has been satisfactory. A new coarse-mesh nodal scheme called the Diffusive-Mesh Finite Difference (DMFD) technique, as contrasted with the coarse-mesh finite difference (CMFD) technique, has been developed to resolve this problem. This new technique and the development of a few-group, multidimensional kinetics computer program are described in this paper
International Nuclear Information System (INIS)
Densmore, Jeffery D.; Larsen, Edward W.
2004-01-01
The equations of nonlinear, time-dependent radiative transfer are known to yield the equilibrium diffusion equation as the leading-order solution of an asymptotic analysis when the mean-free path and mean-free time of a photon become small. We apply this same analysis to the Fleck-Cummings, Carter-Forest, and N'kaoua Monte Carlo approximations for grey (frequency-independent) radiative transfer. Although Monte Carlo simulation usually does not require the discretizations found in deterministic transport techniques, Monte Carlo methods for radiative transfer require a time discretization due to the nonlinearities of the problem. If an asymptotic analysis of the equations used by a particular Monte Carlo method yields an accurate time-discretized version of the equilibrium diffusion equation, the method should generate accurate solutions if a time discretization is chosen that resolves temperature changes, even if the time steps are much larger than the mean-free time of a photon. This analysis is of interest because in many radiative transfer problems, it is a practical necessity to use time steps that are large compared to a mean-free time. Our asymptotic analysis shows that: (i) the N'kaoua method has the equilibrium diffusion limit, (ii) the Carter-Forest method has the equilibrium diffusion limit if the material temperature change during a time step is small, and (iii) the Fleck-Cummings method does not have the equilibrium diffusion limit. We include numerical results that verify our theoretical predictions
International Nuclear Information System (INIS)
Bjorgaard, J. A.; Velizhanin, K. A.; Tretiak, S.
2015-01-01
This study describes variational energy expressions and analytical excited state energy gradients for time-dependent self-consistent field methods with polarizable solvent effects. Linear response, vertical excitation, and state-specific solventmodels are examined. Enforcing a variational ground stateenergy expression in the state-specific model is found to reduce it to the vertical excitation model. Variational excited state energy expressions are then provided for the linear response and vertical excitation models and analytical gradients are formulated. Using semiempiricalmodel chemistry, the variational expressions are verified by numerical and analytical differentiation with respect to a static external electric field. Lastly, analytical gradients are further tested by performing microcanonical excited state molecular dynamics with p-nitroaniline
International Nuclear Information System (INIS)
Yakshin, V.V.; Meshcheryakov, N.M.; Il'in, E.G.; Ignatov, M.E.; Laskorin, B.N.
1984-01-01
The variant of the NMR method application is developed for quantitative description of acidic-basic properties of neutral organic phosphorus extractants, R 3 P--O (NPE), in non-polar organic solvents. For the NPE basicity determination the dependence of the chemical shift value in NMR 31 P spectra of 0.1 M NPE solutions in the dodecane on sulfuric acid acitivity in aqueous phase at 0-12 M acidity is studied. The linear equation relating NPE basicity and electronic structure of these compounds expressed through the sum: of Kabachnik reaction constants is derived. Linear dependences between the NPE basicity value in dodecane and NPE basicity in nitromethane as well as enthalpies of complexes formation with charge transport with standard acid-iodine in heptane, enthalpies of hydrogen complexes formation with phenol and water have been found
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
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.
An innovative method for determining the diffusion coefficient of product nuclide
Energy Technology Data Exchange (ETDEWEB)
Chen, Chih Lung [Dept. of Nuclear Back-end Management, Taiwan Power Company, Taipei (China); Wang, Tsing Hai [Dept. Biomedical Engineering and Environment Sciences, National Tsing Hua University, Hsinchu (China)
2017-08-15
Diffusion is a crucial mechanism that regulates the migration of radioactive nuclides. In this study, an innovative numerical method was developed to simultaneously calculate the diffusion coefficient of both parent and, afterward, series daughter nuclides in a sequentially reactive through-diffusion model. Two constructed scenarios, a serial reaction (RN{sub 1} → RN{sub 2} → RN{sub 3}) and a parallel reaction (RN{sub 1} → RN{sub 2}A + RN{sub 2}B), were proposed and calculated for verification. First, the accuracy of the proposed three-member reaction equations was validated using several default numerical experiments. Second, by applying the validated numerical experimental concentration variation data, the as-determined diffusion coefficient of the product nuclide was observed to be identical to the default data. The results demonstrate the validity of the proposed method. The significance of the proposed numerical method will be particularly powerful in determining the diffusion coefficients of systems with extremely thin specimens, long periods of diffusion time, and parent nuclides with fast decay constants.
International Nuclear Information System (INIS)
Ye, Yong-jun; Wang, Li-heng; Ding, De-xin; Zhao, Ya-li; Fan, Nan-bin
2014-01-01
The radon diffusion coefficient and the free radon production rate are important parameters for describing radon migration in the fragmented uranium ore. In order to determine the two parameters, the pure diffusion migration equation for radon was firstly established and its analytic solution with the two parameters to be determined was derived. Then, a self manufactured experimental column was used to simulate the pure diffusion of the radon, the improved scintillation cell method was used to measure the pore radon concentrations at different depths of the column loaded with the fragmented uranium ore, and the nonlinear least square algorithm was used to inversely determine the radon diffusion coefficient and the free radon production rate. Finally, the solution with the two inversely determined parameters was used to predict the pore radon concentrations at some depths of the column, and the predicted results were compared with the measured results. The results show that the predicted results are in good agreement with the measured results and the numerical inverse method is applicable to the determination of the radon diffusion coefficient and the free radon production rate for the fragmented uranium ore. - Highlights: • Inverse method for determining two transport parameters of radon is proposed. • A self-made experimental apparatus is used to simulate radon diffusion process. • Sampling volume and position for measuring radon concentration are optimized. • The inverse results of an experimental sample are verified
Heusch, Philipp; Wittsack, Hans-Jörg; Pentang, Gael; Buchbender, Christian; Miese, Falk; Schek, Julia; Kröpil, Patric; Antoch, Gerald; Lanzman, Rotem S
2013-12-01
Biexponential analysis has been used increasingly to obtain contributions of both diffusion and microperfusion to the signal decay in diffusion-weighted imaging DWI of different parts of the body. To compare biexponential diffusion parameters of transplanted kidneys obtained with three different calculation methods. DWI was acquired in 15 renal allograft recipients (eight men, seven women; mean age, 52.4 ± 14.3 years) using a paracoronal EPI sequence with 16 b-values (b = 0-750 s/mm(2)) and six averages at 1.5T. No respiratory gating was used. Three different calculation methods were used for the calculation of biexponential diffusion parameters: Fp, ADCP, and ADCD were calculated without fixing any parameter a priori (calculation method 1); ADCP was fixed to 12.0 µm(2)/ms, whereas Fp and ADCD were calculated using the biexponential model (calculation method 2); multistep approach with monoexponential fitting of the high b-value portion (b ≥ 250 s/mm(2)) for determination of ADCD and assessment of the low b intercept for determination of Fp (calculation method 3). For quantitative analysis, ROI measurements were performed on the according parameter maps. Mean ADCD values of the renal cortex using calculation method 1 were significantly lower than using calculation methods 2 and 3 (P < 0.001). There was a significant correlation between calculation methods 1 and 2 (r = 0.69 (P < 0.005) and calculation methods 1 and 3 (r = 0.59; P < 0.05) as well as calculation methods 2 and 3 (r = 0.98; P < 0.001). Mean Fp values of the renal cortex were higher with calculation method 1 than with calculation methods 2 and 3 (P < 0.001). For Fp, only the correlation between calculation methods 2 and 3 was significant (r = 0.98; P < 0.001). Biexponential diffusion parameters differ significantly depending on the calculation methods used for their calculation.
International Nuclear Information System (INIS)
Zhang, Dingkang; Rahnema, Farzad; Ougouag, Abderrfi M.
2011-01-01
A response-based local transport method has been developed in 2-D (r, θ) geometry for coupling to any coarse-mesh (nodal) diffusion method/code. Monte Carlo method is first used to generate a (pre-computed) the response function library for each unique coarse mesh in the transport domain (e.g., the outer reflector region of the Pebble Bed Reactor). The scalar flux and net current at the diffusion/transport interface provided by the diffusion method are used as an incoming surface source to the transport domain. A deterministic iterative sweeping method together with the response function library is utilized to compute the local transport solution within all transport coarse meshes. After the partial angular currents crossing the coarse mesh surfaces are converged, albedo coefficients are computed as boundary conditions for the diffusion methods. The iteration on the albedo boundary condition (for the diffusion method via transport) and the incoming angular flux boundary condition (for the transport via diffusion) is continued until convergence is achieved. The method was tested for in a simplified 2-D (r, θ) pebble bed reactor problem consisting of an inner reflector, an annular fuel region and a controlled outer reflector. The comparisons have shown that the results of the response-function-based transport method agree very well with a direct MCNP whole core solution. The agreement in coarse mesh averaged flux was found to be excellent: relative difference of about 0.18% and a maximum difference of about 0.55%. Note that the MCNP uncertainty was less than 0.1%. (author)
International Nuclear Information System (INIS)
Hanif, M.; Khattak, M.K.; Rehman, M.U.; Ramzan, M.; Ali, S.A.
2017-01-01
The experiments were conducted to see the impact of drying methods and extraction solvents on the yield of steroidal saponins of Tribulus terrestris. The plant was dried by three different drying methods namely, solar collector drying, open sun drying and shade drying. After drying different levels (25-100%) of extracting solvent in the form of ethanol, methanol and distilled water were used for extraction. Soxhlet apparatus was used for extraction, while the gas chromatography apparatus was used in the experiment for detecting steroidal saponins in Tribulus terrestris. After extraction, four saponins identified were Tigogenin, Gitogenin, Hecogenin and Neohecogenin. The maximum yield of 61.2% was recorded for flat plate solar drying with 75% ethanol solution, followed 49.5% in shade drying with the same extraction solvent level. The lowest value of 3.1% yield was recorded for distilled water with open sun drying method. It was concluded that Both the drying methods and extraction solvent have a direct effect on the yield of steroidal saponins extracted from Tribulus terrestris. A maximum yield of almost 60% saponins may be achieved, if Tribulus terrestris is dried using a flat plate solar collector and extorted with 75% ethanol solution using GC-MS technique. Open sun drying minimizes saponins in Tribulus terrestris, while distilled water is the worse extracting solvent for extraction of steroidal saponins from Tribulus terrestris. (author)
Three-group albedo method applied to the diffusion phenomenon with up-scattering of neutrons
International Nuclear Information System (INIS)
Terra, Andre M. Barge Pontes Torres; Silva, Jorge A. Valle da; Cabral, Ronaldo G.
2007-01-01
The main objective of this research is to develop a three-group neutron Albedo algorithm considering the up-scattering of neutrons in order to analyse the diffusion phenomenon in nonmultiplying media. The neutron Albedo method is an analytical method that does not try to solve describing explicit equations for the neutron fluxes. Thus the neutron Albedo methodology is very different from the conventional methodology, as the neutron diffusion theory model. Graphite is analyzed as a model case. One major application is in the determination of the nonleakage probabilities with more understandable results in physical terms than conventional radiation transport method calculations. (author)
A generic method for assignment of reliability scores applied to solvent accessibility predictions
DEFF Research Database (Denmark)
Petersen, Bent; Petersen, Thomas Nordahl; Andersen, Pernille
2009-01-01
: The performance of the neural networks was evaluated on a commonly used set of sequences known as the CB513 set. An overall Pearson's correlation coefficient of 0.72 was obtained, which is comparable to the performance of the currently best public available method, Real-SPINE. Both methods associate a reliability...... comparing the Pearson's correlation coefficient for the upper 20% of predictions sorted according to reliability. For this subset, values of 0.79 and 0.74 are obtained using our and the compared method, respectively. This tendency is true for any selected subset....
Vrentas, James S
2013-01-01
The book first covers the five elements necessary to formulate and solve mass transfer problems, that is, conservation laws and field equations, boundary conditions, constitutive equations, parameters in constitutive equations, and mathematical methods that can be used to solve the partial differential equations commonly encountered in mass transfer problems. Jump balances, Green’s function solution methods, and the free-volume theory for the prediction of self-diffusion coefficients for polymer–solvent systems are among the topics covered. The authors then use those elements to analyze a wide variety of mass transfer problems, including bubble dissolution, polymer sorption and desorption, dispersion, impurity migration in plastic containers, and utilization of polymers in drug delivery. The text offers detailed solutions, along with some theoretical aspects, for numerous processes including viscoelastic diffusion, moving boundary problems, diffusion and reaction, membrane transport, wave behavior, sedime...
Double-diffusive natural convection in an enclosure filled with nanofluid using ISPH method
Directory of Open Access Journals (Sweden)
Abdelraheem M. Aly
2016-12-01
Full Text Available The double-diffusive natural convection in an enclosure filled with nanofluid is studied using ISPH method. The model used for the nanofluid incorporates the effects of Brownian motion and thermophoresis. In addition the thermal energy equations include regular diffusion and cross-diffusion terms. In ISPH algorithm, a semi implicit velocity correction procedure is utilized and the pressure is implicitly evaluated by solving pressure Poisson equation. The results are presented with flow configurations, isotherms, concentration and nanoparticle volume fraction contours and average Nusselt and Sherwood numbers for different cases. The results from this investigation are well validated and have favorable comparisons with previously published results. It is found that, among all cases, a good natural convection can be obtained by considering the double diffusive case. An increase in Soret number accompanied by a decrease in Dufour number results in an increase in average Nusselt number and a decrease in average Sherwood number.
Local Fractional Series Expansion Method for Solving Wave and Diffusion Equations on Cantor Sets
Directory of Open Access Journals (Sweden)
Ai-Min Yang
2013-01-01
Full Text Available We proposed a local fractional series expansion method to solve the wave and diffusion equations on Cantor sets. Some examples are given to illustrate the efficiency and accuracy of the proposed method to obtain analytical solutions to differential equations within the local fractional derivatives.
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...
Choi, Jin-Seok; Lee, Sang-Eun; Jang, Woo Suk; Byeon, Jong Chan; Park, Jeong-Sook
2018-09-01
The aim of this study was to develop a dutasteride (DUT) solid dispersion (SD) using hydrophilic substances to enhance its dissolution (%) and oral bioavailability in rats. DUT-SD formulations were prepared with various co-polymers using a solvent evaporation method. The physical properties of DUT-SD formulations were confirmed using field emission scanning electron microscopy (FE-SEM), differential scanning calorimetry (DSC), powder X-ray diffraction (PXRD), and attenuated total reflectance Fourier transform infrared (ATR-FT-IR) spectroscopy. The toxicity and oral bioavailability of DUT-SD formulations were evaluated. Tocopheryl polyethylene glycol-1000-succinate (TPGS) was chosen as the solubilizer; and methylene chloride, and Aerosil® 200 or microcrystalline cellulose (MCC) were chosen as the solvent and carrier, respectively, based on a solubility test and pre-dissolution study. The dissolution levels of DUT-SD formulations were 86.3 ± 2.3% (F15) and 95.1 ± 1.9% (F16) after 1 h, which were higher than those of the commercial product, i.e., Avodart® (75.8 ± 1.5%) in 0.1 N HCl containing 1% (w/v) sodium lauryl sulfate (SLS). The F16 formulation was found to be stable, after assessing its dissolution (%) and drug content (%) for 6 months. The DUT-SD formulations resulted in relative bioavailability (BA) values of 126.4% (F15) and 132.1% (F16), which were enhanced compared to that of Avodart®. Dissolution (%) and relative BA values were both increased by hydrogen interaction between TPGS and DUT. This study might contribute to a new formulation (powder) whose oral bioavailability is greater than that of Avodart® (soft capsule), which could facilitate to the use of the SD system during the production process. Copyright © 2018 Elsevier B.V. All rights reserved.
International Nuclear Information System (INIS)
Fujimura, Toichiro; Okumura, Keisuke
2002-11-01
A prototype version of a diffusion code has been developed to analyze the hexagonal core as reduced moderation reactor and the applicability of some acceleration methods have been investigated to accelerate the convergence of the iterative solution method. The hexagonal core is divided into regular triangular prisms in the three-dimensional code MOSRA-Prism and a polynomial expansion nodal method is applied to approximate the neutron flux distribution by a cubic polynomial. The multi-group diffusion equation is solved iteratively with ordinal inner and outer iterations and the effectiveness of acceleration methods is ascertained by applying an adaptive acceleration method and a neutron source extrapolation method, respectively. The formulation of the polynomial expansion nodal method is outlined in the report and the local and global effectiveness of the acceleration methods is discussed with various sample calculations. A new general expression of vacuum boundary condition, derived in the formulation is also described. (author)
Laser interferometric method for determining the carrier diffusion length in semiconductors
Energy Technology Data Exchange (ETDEWEB)
Manukhov, V. V. [Saint Petersburg State University (Russian Federation); Fedortsov, A. B.; Ivanov, A. S., E-mail: ivaleks58@gmail.com [Saint Petersburg Mining University (Russian Federation)
2015-09-15
A new laser interferometric method for measuring the carrier diffusion length in semiconductors is proposed. The method is based on the interference–absorption interaction of two laser radiations in a semiconductor. Injected radiation generates additional carriers in a semiconductor, which causes a change in the material’s optical constants and modulation of the probing radiation passed through the sample. When changing the distance between carrier generation and probing points, a decrease in the carrier concentration, which depends on the diffusion length, is recorded. The diffusion length is determined by comparing the experimental and theoretical dependences of the probe signal on the divergence of the injector and probe beams. The method is successfully tested on semiconductor samples with different thicknesses and surface states and can be used in scientific research and the electronics industry.
An instrument for small-animal imaging using time-resolved diffuse and fluorescence optical methods
International Nuclear Information System (INIS)
Montcel, Bruno; Poulet, Patrick
2006-01-01
We describe time-resolved optical methods that use diffuse near-infrared photons to image the optical properties of tissues and their inner fluorescent probe distribution. The assembled scanner uses picosecond laser diodes at 4 wavelengths, an 8-anode photo-multiplier tube and time-correlated single photon counting. Optical absorption and reduced scattering images as well as fluorescence emission images are computed from temporal profiles of diffuse photons. This method should improve the spatial resolution and the quantification of fluorescence signals. We used the diffusion approximation of the radiation transport equation and the finite element method to solve the forward problem. The inverse problem is solved with an optimization algorithm such as ART or conjugate gradient. The scanner and its performances are presented, together with absorption, scattering and fluorescent images obtained with it
A new analytical method for 32P. Liquid scintillation counting with solvent extraction
International Nuclear Information System (INIS)
Liyanage, J.A.; Yonezawa, C.
2003-01-01
Trace determination of phosphorus has been studied using neutron activation analysis. Radioactivity of 32 P in tri-n-octylamine phosphomolybdate complex was measured using liquid scintillation counting by extracting the complex into xylene. Phosphorus can be quantitatively determined from 16.7 to 600 μg/10 ml by using the radiochemical analysis method described. (author)
Insect lipid profile: aqueous versus organic solvent-based extraction methods
Tzompa Sosa, D.A.; Yi, L.; Valenberg, van H.J.F.; Boekel, van M.A.J.S.; Lakemond, C.M.M.
2014-01-01
In view of future expected industrial bio-fractionation of insects, we investigated the influence of extraction methods on chemical characteristics of insect lipids. Lipids from Tenebrio molitor, Alphitobius diaperinus, Acheta domesticus and Blaptica dubia, reared in the Netherlands, were extracted
A generic method for assignment of reliability scores applied to solvent accessibility predictions
Directory of Open Access Journals (Sweden)
Nielsen Morten
2009-07-01
Full Text Available Abstract Background Estimation of the reliability of specific real value predictions is nontrivial and the efficacy of this is often questionable. It is important to know if you can trust a given prediction and therefore the best methods associate a prediction with a reliability score or index. For discrete qualitative predictions, the reliability is conventionally estimated as the difference between output scores of selected classes. Such an approach is not feasible for methods that predict a biological feature as a single real value rather than a classification. As a solution to this challenge, we have implemented a method that predicts the relative surface accessibility of an amino acid and simultaneously predicts the reliability for each prediction, in the form of a Z-score. Results An ensemble of artificial neural networks has been trained on a set of experimentally solved protein structures to predict the relative exposure of the amino acids. The method assigns a reliability score to each surface accessibility prediction as an inherent part of the training process. This is in contrast to the most commonly used procedures where reliabilities are obtained by post-processing the output. Conclusion The performance of the neural networks was evaluated on a commonly used set of sequences known as the CB513 set. An overall Pearson's correlation coefficient of 0.72 was obtained, which is comparable to the performance of the currently best public available method, Real-SPINE. Both methods associate a reliability score with the individual predictions. However, our implementation of reliability scores in the form of a Z-score is shown to be the more informative measure for discriminating good predictions from bad ones in the entire range from completely buried to fully exposed amino acids. This is evident when comparing the Pearson's correlation coefficient for the upper 20% of predictions sorted according to reliability. For this subset, values of 0
Homotopy decomposition method for solving one-dimensional time-fractional diffusion equation
Abuasad, Salah; Hashim, Ishak
2018-04-01
In this paper, we present the homotopy decomposition method with a modified definition of beta fractional derivative for the first time to find exact solution of one-dimensional time-fractional diffusion equation. In this method, the solution takes the form of a convergent series with easily computable terms. The exact solution obtained by the proposed method is compared with the exact solution obtained by using fractional variational homotopy perturbation iteration method via a modified Riemann-Liouville derivative.
A method for the solvent extraction of low-boiling-point plant volatiles.
Xu, Ning; Gruber, Margaret; Westcott, Neil; Soroka, Julie; Parkin, Isobel; Hegedus, Dwayne
2005-01-01
A new method has been developed for the extraction of volatiles from plant materials and tested on seedling tissue and mature leaves of Arabidopsis thaliana, pine needles and commercial mixtures of plant volatiles. Volatiles were extracted with n-pentane and then subjected to quick distillation at a moderate temperature. Under these conditions, compounds such as pigments, waxes and non-volatile compounds remained undistilled, while short-chain volatile compounds were distilled into a receiving flask using a high-efficiency condenser. Removal of the n-pentane and concentration of the volatiles in the receiving flask was carried out using a Vigreux column condenser prior to GC-MS. The method is ideal for the rapid extraction of low-boiling-point volatiles from small amounts of plant material, such as is required when conducting metabolic profiling or defining biological properties of volatile components from large numbers of mutant lines.
Tracer diffusion in an ordered alloy: application of the path probability and Monte Carlo methods
International Nuclear Information System (INIS)
Sato, Hiroshi; Akbar, S.A.; Murch, G.E.
1984-01-01
Tracer diffusion technique has been extensively utilized to investigate diffusion phenomena and has contributed a great deal to the understanding of the phenomena. However, except for self diffusion and impurity diffusion, the meaning of tracer diffusion is not yet satisfactorily understood. Here we try to extend the understanding to concentrated alloys. Our major interest here is directed towards understanding the physical factors which control diffusion through the comparison of results obtained by the Path Probability Method (PPM) and those by the Monte Carlo simulation method (MCSM). Both the PPM and the MCSM are basically in the same category of statistical mechanical approaches applicable to random processes. The advantage of the Path Probability method in dealing with phenomena which occur in crystalline systems has been well established. However, the approximations which are inevitably introduced to make the analytical treatment tractable, although their meaning may be well-established in equilibrium statistical mechanics, sometimes introduce unwarranted consequences the origin of which is often hard to trace. On the other hand, the MCSM which can be carried out in a parallel fashion to the PPM provides, with care, numerically exact results. Thus a side-by-side comparison can give insight into the effect of approximations in the PPM. It was found that in the pair approximation of the CVM, the distribution in the completely random state is regarded as homogeneous (without fluctuations), and hence, the fluctuation in distribution is not well represented in the PPM. These examples thus show clearly how the comparison of analytical results with carefully carried out calculations by the MCSM guides the progress of theoretical treatments and gives insights into the mechanism of diffusion
Green's function method and its application to verification of diffusion models of GASFLOW code
International Nuclear Information System (INIS)
Xu, Z.; Travis, J.R.; Breitung, W.
2007-07-01
To validate the diffusion model and the aerosol particle model of the GASFLOW computer code, theoretical solutions of advection diffusion problems are developed by using the Green's function method. The work consists of a theory part and an application part. In the first part, the Green's functions of one-dimensional advection diffusion problems are solved in infinite, semi-infinite and finite domains with the Dirichlet, the Neumann and/or the Robin boundary conditions. Novel and effective image systems especially for the advection diffusion problems are made to find the Green's functions in a semi-infinite domain. Eigenfunction method is utilized to find the Green's functions in a bounded domain. In the case, key steps of a coordinate transform based on a concept of reversed time scale, a Laplace transform and an exponential transform are proposed to solve the Green's functions. Then the product rule of the multi-dimensional Green's functions is discussed in a Cartesian coordinate system. Based on the building blocks of one-dimensional Green's functions, the multi-dimensional Green's function solution can be constructed by applying the product rule. Green's function tables are summarized to facilitate the application of the Green's function. In the second part, the obtained Green's function solutions benchmark a series of validations to the diffusion model of gas species in continuous phase and the diffusion model of discrete aerosol particles in the GASFLOW code. Perfect agreements are obtained between the GASFLOW simulations and the Green's function solutions in case of the gas diffusion. Very good consistencies are found between the theoretical solutions of the advection diffusion equations and the numerical particle distributions in advective flows, when the drag force between the micron-sized particles and the conveying gas flow meets the Stokes' law about resistance. This situation is corresponding to a very small Reynolds number based on the particle
A hybrid transport-diffusion method for Monte Carlo radiative-transfer simulations
International Nuclear Information System (INIS)
Densmore, Jeffery D.; Urbatsch, Todd J.; Evans, Thomas M.; Buksas, Michael W.
2007-01-01
Discrete Diffusion Monte Carlo (DDMC) is a technique for increasing the efficiency of Monte Carlo particle-transport simulations in diffusive media. If standard Monte Carlo is used in such media, particle histories will consist of many small steps, resulting in a computationally expensive calculation. In DDMC, particles take discrete steps between spatial cells according to a discretized diffusion equation. Each discrete step replaces many small Monte Carlo steps, thus increasing the efficiency of the simulation. In addition, given that DDMC is based on a diffusion equation, it should produce accurate solutions if used judiciously. In practice, DDMC is combined with standard Monte Carlo to form a hybrid transport-diffusion method that can accurately simulate problems with both diffusive and non-diffusive regions. In this paper, we extend previously developed DDMC techniques in several ways that improve the accuracy and utility of DDMC for nonlinear, time-dependent, radiative-transfer calculations. The use of DDMC in these types of problems is advantageous since, due to the underlying linearizations, optically thick regions appear to be diffusive. First, we employ a diffusion equation that is discretized in space but is continuous in time. Not only is this methodology theoretically more accurate than temporally discretized DDMC techniques, but it also has the benefit that a particle's time is always known. Thus, there is no ambiguity regarding what time to assign a particle that leaves an optically thick region (where DDMC is used) and begins transporting by standard Monte Carlo in an optically thin region. Also, we treat the interface between optically thick and optically thin regions with an improved method, based on the asymptotic diffusion-limit boundary condition, that can produce accurate results regardless of the angular distribution of the incident Monte Carlo particles. Finally, we develop a technique for estimating radiation momentum deposition during the
Measurement of through-thickness thermal diffusivity of thermoplastics using thermal wave method
Singh, R.; Mellinger, A.
2015-04-01
Thermo-physical properties, such as thermal conductivity, thermal diffusivity and specific heat are important quantities that are needed to interpret and characterize thermoplastic materials. Such characterization is necessary for many applications, ranging from aerospace engineering to food packaging, electrical and electronic industry and medical science. In this work, the thermal diffusivity of commercially available polymeric films is measured in the thickness direction at room temperature using thermal wave method. The results obtained with this method are in good agreement with theoretical and experimental values.
Penner, Reginald M.; Vandyke, Leon S.; Martin, Charles R.
1987-01-01
The current pulse E sub oc relaxation method and its application to the determination of diffusion coefficients in electrochemically synthesized polypyrrole thin films is described. Diffusion coefficients for such films in Et4NBF4 and MeCN are determined for a series of submicron film thicknesses. Measurement of the double-layer capacitance, C sub dl, and the resistance, R sub u, of polypyrrole thin films as a function of potential obtained with the galvanostatic pulse method is reported. Measurements of the electrolyte concentration in reduced polypyrrole films are also presented to aid in the interpretation of the data.
Directory of Open Access Journals (Sweden)
Claude Rodrigue Bambe Moutsinga
2018-01-01
Full Text Available Most existing multivariate models in finance are based on diffusion models. These models typically lead to the need of solving systems of Riccati differential equations. In this paper, we introduce an efficient method for solving systems of stiff Riccati differential equations. In this technique, a combination of Laplace transform and homotopy perturbation methods is considered as an algorithm to the exact solution of the nonlinear Riccati equations. The resulting technique is applied to solving stiff diffusion model problems that include interest rates models as well as two and three-factor stochastic volatility models. We show that the present approach is relatively easy, efficient and highly accurate.
NUMERICAL METHODS FOR SOLVING THE MULTI-TERM TIME-FRACTIONAL WAVE-DIFFUSION EQUATION.
Liu, F; Meerschaert, M M; McGough, R J; Zhuang, P; Liu, Q
2013-03-01
In this paper, the multi-term time-fractional wave-diffusion equations are considered. The multi-term time fractional derivatives are defined in the Caputo sense, whose orders belong to the intervals [0,1], [1,2), [0,2), [0,3), [2,3) and [2,4), respectively. Some computationally effective numerical methods are proposed for simulating the multi-term time-fractional wave-diffusion equations. The numerical results demonstrate the effectiveness of theoretical analysis. These methods and techniques can also be extended to other kinds of the multi-term fractional time-space models with fractional Laplacian.
NUMERICAL METHODS FOR SOLVING THE MULTI-TERM TIME-FRACTIONAL WAVE-DIFFUSION EQUATION
Liu, F.; Meerschaert, M.M.; McGough, R.J.; Zhuang, P.; Liu, Q.
2013-01-01
In this paper, the multi-term time-fractional wave-diffusion equations are considered. The multi-term time fractional derivatives are defined in the Caputo sense, whose orders belong to the intervals [0,1], [1,2), [0,2), [0,3), [2,3) and [2,4), respectively. Some computationally effective numerical methods are proposed for simulating the multi-term time-fractional wave-diffusion equations. The numerical results demonstrate the effectiveness of theoretical analysis. These methods and technique...
Akoshima, Megumi; Tanaka, Takashi; Endo, Satoshi; Baba, Tetsuya; Harada, Yoshio; Kojima, Yoshitaka; Kawasaki, Akira; Ono, Fumio
2011-11-01
Ceramic-based thermal barrier coatings are used as heat and wear shields of gas turbine blades. There is a strong need to evaluate the thermal conductivity of coating for thermal design and use. The thermal conductivity of a bulk material is obtained as the product of thermal diffusivity, specific heat capacity, and density above room temperature in many cases. Thermal diffusivity and thermal conductivity are unique for a given material because they are sensitive to the structure of the material. Therefore, it is important to measure them in each sample. However it is difficult to measure the thermal diffusivity and thermal conductivity of coatings because coatings are attached to substrates. In order to evaluate the thermal diffusivity of a coating attached to the substrate, we have examined the laser flash method with the multilayer model on the basis of the response function method. We carried out laser flash measurements in layered samples composed of a CoNiCrAlY bond coating and a 8YSZ top coating by thermal spraying on a Ni-based superalloy substrate. It was found that the procedure using laser flash method with the multilayer model is useful for the thermal diffusivity evaluation of a coating attached to a substrate.
Discontinuous Galerkin methods and a posteriori error analysis for heterogenous diffusion problems
International Nuclear Information System (INIS)
Stephansen, A.F.
2007-12-01
In this thesis we analyse a discontinuous Galerkin (DG) method and two computable a posteriori error estimators for the linear and stationary advection-diffusion-reaction equation with heterogeneous diffusion. The DG method considered, the SWIP method, is a variation of the Symmetric Interior Penalty Galerkin method. The difference is that the SWIP method uses weighted averages with weights that depend on the diffusion. The a priori analysis shows optimal convergence with respect to mesh-size and robustness with respect to heterogeneous diffusion, which is confirmed by numerical tests. Both a posteriori error estimators are of the residual type and control the energy (semi-)norm of the error. Local lower bounds are obtained showing that almost all indicators are independent of heterogeneities. The exception is for the non-conforming part of the error, which has been evaluated using the Oswald interpolator. The second error estimator is sharper in its estimate with respect to the first one, but it is slightly more costly. This estimator is based on the construction of an H(div)-conforming Raviart-Thomas-Nedelec flux using the conservativeness of DG methods. Numerical results show that both estimators can be used for mesh-adaptation. (author)
Energy Technology Data Exchange (ETDEWEB)
Rahman, M.; Mikitenko, P.; Asselineau, L.
1984-01-01
A method of calculating liquid-liquid aromatics extraction of a middle distillate is described. The group contribution models of the ASOG and UNIFAC type are investigated. Four vapor liquid equilibrium (VLE), two solid-liquid equilibrium (SLE), three binary and six ternary liquid-liquid equilibrium (LLE) have been measured. The parameters of the models are based mainly on the data of the systems having 10-20 carbon number. VLE, SLE, and infinite dilution activity coefficient data (17-245/sup 0/C) have been used for calculating interaction parameters between hydrocarbon groups and LLE data (20-80/sup 0/C) for interaction parameters of dimethylformamide-hydrocarbon groups. Middle distillate representation is based on mass spectrometric and gas chromatographic analysis and on limited data of middle distillate-DMF liquid-liquid equilibrium. It is shown that the performance of ASOG and UNIFAC models are sufficiently valid in representation of data base and in extraction calculations. Considering the predictive character and the rapidity of its application this method can be useful in the preliminary study of extraction processes. 34 references, 2 figures, 10 tables.
International Nuclear Information System (INIS)
Obradovic, D.
1970-04-01
In the study of the nuclear reactors space-time behaviour the modal analysis is very often used though some basic mathematical problems connected with application of this methods are still unsolved. In this paper the modal analysis is identified as a set of the methods in the mathematical literature known as the Galerkin methods (or projection methods, or sometimes direct methods). Using the results of the mathematical investigations of these methods the applicability of the Galerkin type methods to the calculations of the eigenvalue and eigenvectors of the stationary and non-stationary diffusion operator, as well as for the solutions of the corresponding functional equations, is established (author)
Schwarz, Karsten; Rieger, Heiko
2013-03-01
We present an efficient Monte Carlo method to simulate reaction-diffusion processes with spatially varying particle annihilation or transformation rates as it occurs for instance in the context of motor-driven intracellular transport. Like Green's function reaction dynamics and first-passage time methods, our algorithm avoids small diffusive hops by propagating sufficiently distant particles in large hops to the boundaries of protective domains. Since for spatially varying annihilation or transformation rates the single particle diffusion propagator is not known analytically, we present an algorithm that generates efficiently either particle displacements or annihilations with the correct statistics, as we prove rigorously. The numerical efficiency of the algorithm is demonstrated with an illustrative example.
Comparative study of two methods for determining the diffusible hydrogen content in welds
International Nuclear Information System (INIS)
Celio de Abreu, L.; Modenesi, P.J.; Villani-Marques, P.
1994-01-01
This work presents a comparative study of the methods for measurement of the amount of diffusible hydrogen in welds: glycerin, mercury and gaseous chromatography. The effect of the variables collecting temperatures and times were analyzed. Basic electrodes type AWS E 9018-M were humidified and dried at different times and temperatures in order to obtain a large variation in the diffusible hydrogen contents. The results showed that the collecting time can be reduced when the collecting temperature is raised, the mercury and chromatography methods present similar results, higher than those obtained by the glycerin method, the use of liquid nitrogen in the preparation of the specimens for test is unessential. The chromatography method presents the lower dispersion and is the method that can have the collecting time more reduced by the raising of the collecting temperature. The use of equations for comparison between results obtained by the various methods encountered in the literature is also discussed. (Author) 16 refs
Habibi, N.; Rounaghi, G. H.; Mohajeri, M.
2012-12-01
The complexation reaction of macrocyclic ligand (4'-nitrobenzo-15C5) with Y3+ cation was studied in acetonitrile-methanol (AN-MeOH), acetonitrile-ethanol (AN-EtOH), acetonitrile-dimethylformamide (AN-DMF) and ethylacetate-methanol (EtOAc-MeOH) binary mixtures at different temperatures using conductometry method. The conductivity data show that in all solvent systems, the stoichiometry of the complex formed between 4'-nitrobenzo-15C5 and Y3+ cation is 1: 1 (ML). The stability order of (4'-nitrobenzo-15C5). Y3+ complex in pure non-aqueous solvents at 25°C was found to be: EtOAc > EtOH > AN ≈ DMF > MeOH, and in the case of most compositions of the binary mixed solvents at 25°C it was: AN≈MeOH ≈ AN-EtOH > AN-DMF > EtOAc-MeOH. But the results indicate that the sequence of the stability of the complex in the binary mixed solutions changes with temperature. A non-linear behavior was observed for changes of log K f of (4'-nitrobenzo-15C5 · Y3+) complex versus the composition of the binary mixed solvents, which was explained in terms of solvent-solvent interactions and also the hetero-selective solvation of the species involved in the complexation reaction. The values of thermodynamic parameters (Δ H {c/ℴ} and Δ S {c/ℴ}) for formation of the complex were obtained from temperature dependent of the stability constant using the van't Hoff plots. The results represent that in most cases, the complex is both enthalpy and entropy stabilized and the values and also the sign of thermodynamic parameters are influenced by the nature and composition of the mixed solvents.
A practical implementation of the higher-order transverse-integrated nodal diffusion method
International Nuclear Information System (INIS)
Prinsloo, Rian H.; Tomašević, Djordje I.; Moraal, Harm
2014-01-01
Highlights: • A practical higher-order nodal method is developed for diffusion calculations. • The method resolves the issue of the transverse leakage approximation. • The method achieves much superior accuracy as compared to standard nodal methods. • The calculational cost is only about 50% greater than standard nodal methods. • The method is packaged in a module for connection to existing nodal codes. - Abstract: Transverse-integrated nodal diffusion methods currently represent the standard in full core neutronic simulation. The primary shortcoming of this approach is the utilization of the quadratic transverse leakage approximation. This approach, although proven to work well for typical LWR problems, is not consistent with the formulation of nodal methods and can cause accuracy and convergence problems. In this work, an improved, consistent quadratic leakage approximation is formulated, which derives from the class of higher-order nodal methods developed some years ago. Further, a number of iteration schemes are developed around this consistent quadratic leakage approximation which yields accurate node average results in much improved calculational times. The most promising of these iteration schemes results from utilizing the consistent leakage approximation as a correction method to the standard quadratic leakage approximation. Numerical results are demonstrated on a set of benchmark problems and further applied to a realistic reactor problem, particularly the SAFARI-1 reactor, operating at Necsa, South Africa. The final optimal solution strategy is packaged into a standalone module which may simply be coupled to existing nodal diffusion codes
Development of advanced methods for analysis of experimental data in diffusion
Jaques, Alonso V.
There are numerous experimental configurations and data analysis techniques for the characterization of diffusion phenomena. However, the mathematical methods for estimating diffusivities traditionally do not take into account the effects of experimental errors in the data, and often require smooth, noiseless data sets to perform the necessary analysis steps. The current methods used for data smoothing require strong assumptions which can introduce numerical "artifacts" into the data, affecting confidence in the estimated parameters. The Boltzmann-Matano method is used extensively in the determination of concentration - dependent diffusivities, D(C), in alloys. In the course of analyzing experimental data, numerical integrations and differentiations of the concentration profile are performed. These methods require smoothing of the data prior to analysis. We present here an approach to the Boltzmann-Matano method that is based on a regularization method to estimate a differentiation operation on the data, i.e., estimate the concentration gradient term, which is important in the analysis process for determining the diffusivity. This approach, therefore, has the potential to be less subjective, and in numerical simulations shows an increased accuracy in the estimated diffusion coefficients. We present a regression approach to estimate linear multicomponent diffusion coefficients that eliminates the need pre-treat or pre-condition the concentration profile. This approach fits the data to a functional form of the mathematical expression for the concentration profile, and allows us to determine the diffusivity matrix directly from the fitted parameters. Reformulation of the equation for the analytical solution is done in order to reduce the size of the problem and accelerate the convergence. The objective function for the regression can incorporate point estimations for error in the concentration, improving the statistical confidence in the estimated diffusivity matrix
A novel finite volume discretization method for advection-diffusion systems on stretched meshes
Merrick, D. G.; Malan, A. G.; van Rooyen, J. A.
2018-06-01
This work is concerned with spatial advection and diffusion discretization technology within the field of Computational Fluid Dynamics (CFD). In this context, a novel method is proposed, which is dubbed the Enhanced Taylor Advection-Diffusion (ETAD) scheme. The model equation employed for design of the scheme is the scalar advection-diffusion equation, the industrial application being incompressible laminar and turbulent flow. Developed to be implementable into finite volume codes, ETAD places specific emphasis on improving accuracy on stretched structured and unstructured meshes while considering both advection and diffusion aspects in a holistic manner. A vertex-centered structured and unstructured finite volume scheme is used, and only data available on either side of the volume face is employed. This includes the addition of a so-called mesh stretching metric. Additionally, non-linear blending with the existing NVSF scheme was performed in the interest of robustness and stability, particularly on equispaced meshes. The developed scheme is assessed in terms of accuracy - this is done analytically and numerically, via comparison to upwind methods which include the popular QUICK and CUI techniques. Numerical tests involved the 1D scalar advection-diffusion equation, a 2D lid driven cavity and turbulent flow case. Significant improvements in accuracy were achieved, with L2 error reductions of up to 75%.
Lattice Boltzmann method for multi-component, non-continuum mass diffusion
International Nuclear Information System (INIS)
Joshi, Abhijit S; Peracchio, Aldo A; Grew, Kyle N; Chiu, Wilson K S
2007-01-01
Recently, there has been a great deal of interest in extending the lattice Boltzmann method (LBM) to model transport phenomena in the non-continuum regime. Most of these studies have focused on single-component flows through simple geometries. This work examines an ad hoc extension of a recently developed LBM model for multi-component mass diffusion (Joshi et al 2007 J. Phys. D: Appl. Phys. 40 2961) to model mass diffusion in the non-continuum regime. In order to validate the method, LBM results for ternary diffusion in a two-dimensional channel are compared with predictions of the dusty gas model (DGM) over a range of Knudsen numbers. A calibration factor based on the DGM is used in the LBM to correlate Knudsen diffusivity to pore size. Results indicate that the LBM can be a useful tool for predicting non-continuum mass diffusion (Kn > 0.001), but additional research is needed to extend the range of applicability of the algorithm for a larger parameter space. Guidelines are given on using the methodology described in this work to model non-continuum mass transport in more complex geometries where the DGM is not easily applicable. In addition, the non-continuum LBM methodology can be extended to three-dimensions. An envisioned application of this technique is to model non-continuum mass transport in porous solid oxide fuel cell electrodes
Siregar, S. S.; Awaluddin, A.
2018-04-01
Redox reaction between KMnO4 and glucose usingsolvent-free method produces the octahedral layer birnessite-type manganese oxide. The effects of mole ratios, temperatures, and calcinations time on the structures and crystallinity of the oxides were studied throughthe X-ray powder diffraction analysis. The mole ratio of KMnO4/glucose (1:3) produces the purebirnessite with low crystallinity, whereas the mole ratio of KMnO4/glucose (3:1) yields high crystalline birnessite with minor components of hausmannite-type manganese oxide.The increasing of the temperature and calcinations times (300-700 °C and 3-7 h, respectively) willimprove the crystallinity and the purity of the as-synthesized oxide. Further experiments also showed that the as-syntesized octahedral layer birnessite-type manganese oxides have catalytic activity on the degradation of methylene blue (MB) dye with H2O2 as oxidant. The results revealed that the effective degradation could be achieved only in the presence of both the birnessite and H2O2, whereas without the addition of catalyst (H2O2only) or addition of H2O2 (catalyst only), the 3.5% and 15.5% of MB removal were obtained, respectively.
American Society for Testing and Materials. Philadelphia
2008-01-01
1.1 This test method provides procedures for measuring the leach rates of elements from a solidified matrix material, determining if the releases are controlled by mass diffusion, computing values of diffusion constants based on models, and verifying projected long-term diffusive releases. This test method is applicable to any material that does not degrade or deform during the test. 1.1.1 If mass diffusion is the dominant step in the leaching mechanism, then the results of this test can be used to calculate diffusion coefficients using mathematical diffusion models. A computer program developed for that purpose is available as a companion to this test method (Note 1). 1.1.2 It should be verified that leaching is controlled by diffusion by a means other than analysis of the leach test solution data. Analysis of concentration profiles of species of interest near the surface of the solid waste form after the test is recommended for this purpose. 1.1.3 Potential effects of partitioning on the test results can...
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
Conjugate Gradient like methods and their application to fixed source neutron diffusion problems
International Nuclear Information System (INIS)
Suetomi, Eiichi; Sekimoto, Hiroshi
1989-01-01
This paper presents a number of fast iterative methods for solving systems of linear equations appearing in fixed source problems for neutron diffusion. We employed the conjugate gradient and conjugate residual methods. In order to accelerate the conjugate residual method, we proposed the conjugate residual squared method by transforming the residual polynomial of the conjugate residual method. Since the convergence of these methods depends on the spectrum of coefficient matrix, we employed the incomplete Choleski (IC) factorization and the modified IC (MIC) factorization as preconditioners. These methods were applied to some neutron diffusion problems and compared with the successive overrelaxation (SOR) method. The results of these numerical experiments showed superior convergence characteristics of the conjugate gradient like method with MIC factorization to the SOR method, especially for a problem involving void region. The CPU time of the MICCG, MICCR and MICCRS methods showed no great difference. In order to vectorize the conjugate gradient like methods based on (M)IC factorization, the hyperplane method was used and implemented on the vector computers, the HITAC S-820/80 and ETA10-E (one processor mode). Significant decrease of the CPU times was observed on the S-820/80. Since the scaled conjugate gradient (SCG) method can be vectorized with no manipulation, it was also compared with the above methods. It turned out the SCG method was the fastest with respect to the CPU times on the ETA10-E. These results suggest that one should implement suitable algorithm for different vector computers. (author)
Chen, L. M.; Tao, W.; Zhao, Z. Y.; Li, Q. J.; Ke, W. P.; Wang, X. M.; Liu, X. G.; Fan, C.; Sun, X. F.
2013-01-01
The bulk single crystals of of low-dimensional magnet (CH$_3$)$_2$NH$_2$CuCl$_3$ (DMACuCl$_3$ or MCCL) are grown by a slow evaporation method with different kinds of solvents, different degrees of super-saturation of solution and different temperatures of solution, respectively. Among three kinds of solvent, methanol, alcohol and water, alcohol is found to be the best one for growing MCCL crystals because of its structural similarity to the raw materials and suitable evaporation rate. The bes...
A moving mesh finite difference method for equilibrium radiation diffusion equations
Energy Technology Data Exchange (ETDEWEB)
Yang, Xiaobo, E-mail: xwindyb@126.com [Department of Mathematics, College of Science, China University of Mining and Technology, Xuzhou, Jiangsu 221116 (China); Huang, Weizhang, E-mail: whuang@ku.edu [Department of Mathematics, University of Kansas, Lawrence, KS 66045 (United States); Qiu, Jianxian, E-mail: jxqiu@xmu.edu.cn [School of Mathematical Sciences and Fujian Provincial Key Laboratory of Mathematical Modeling and High-Performance Scientific Computing, Xiamen University, Xiamen, Fujian 361005 (China)
2015-10-01
An efficient moving mesh finite difference method is developed for the numerical solution of equilibrium radiation diffusion equations in two dimensions. The method is based on the moving mesh partial differential equation approach and moves the mesh continuously in time using a system of meshing partial differential equations. The mesh adaptation is controlled through a Hessian-based monitor function and the so-called equidistribution and alignment principles. Several challenging issues in the numerical solution are addressed. Particularly, the radiation diffusion coefficient depends on the energy density highly nonlinearly. This nonlinearity is treated using a predictor–corrector and lagged diffusion strategy. Moreover, the nonnegativity of the energy density is maintained using a cutoff method which has been known in literature to retain the accuracy and convergence order of finite difference approximation for parabolic equations. Numerical examples with multi-material, multiple spot concentration situations are presented. Numerical results show that the method works well for radiation diffusion equations and can produce numerical solutions of good accuracy. It is also shown that a two-level mesh movement strategy can significantly improve the efficiency of the computation.
A moving mesh finite difference method for equilibrium radiation diffusion equations
International Nuclear Information System (INIS)
Yang, Xiaobo; Huang, Weizhang; Qiu, Jianxian
2015-01-01
An efficient moving mesh finite difference method is developed for the numerical solution of equilibrium radiation diffusion equations in two dimensions. The method is based on the moving mesh partial differential equation approach and moves the mesh continuously in time using a system of meshing partial differential equations. The mesh adaptation is controlled through a Hessian-based monitor function and the so-called equidistribution and alignment principles. Several challenging issues in the numerical solution are addressed. Particularly, the radiation diffusion coefficient depends on the energy density highly nonlinearly. This nonlinearity is treated using a predictor–corrector and lagged diffusion strategy. Moreover, the nonnegativity of the energy density is maintained using a cutoff method which has been known in literature to retain the accuracy and convergence order of finite difference approximation for parabolic equations. Numerical examples with multi-material, multiple spot concentration situations are presented. Numerical results show that the method works well for radiation diffusion equations and can produce numerical solutions of good accuracy. It is also shown that a two-level mesh movement strategy can significantly improve the efficiency of the computation
A asymptotic numerical method for the steady-state convection diffusion equation
International Nuclear Information System (INIS)
Wu Qiguang
1988-01-01
In this paper, A asymptotic numerical method for the steady-state Convection diffusion equation is proposed, which need not take very fine mesh size in the neighbourhood of the boundary layer. Numerical computation for model problem show that we can obtain the numerical solution in the boundary layer with moderate step size
Iterative method for obtaining the prompt and delayed alpha-modes of the diffusion equation
International Nuclear Information System (INIS)
Singh, K.P.; Degweker, S.B.; Modak, R.S.; Singh, Kanchhi
2011-01-01
Highlights: → A method for obtaining α-modes of the neutron diffusion equation has been developed. → The difference between the prompt and delayed modes is more pronounced for the higher modes. → Prompt and delayed modes differ more in reflector region. - Abstract: Higher modes of the neutron diffusion equation are required in some applications such as second order perturbation theory, and modal kinetics. In an earlier paper we had discussed a method for computing the α-modes of the diffusion equation. The discussion assumed that all neutrons are prompt. The present paper describes an extension of the method for finding the α-modes of diffusion equation with the inclusion of delayed neutrons. Such modes are particularly suitable for expanding the time dependent flux in a reactor for describing transients in a reactor. The method is illustrated by applying it to a three dimensional heavy water reactor model problem. The problem is solved in two and three neutron energy groups and with one and six delayed neutron groups. The results show that while the delayed α-modes are similar to λ-modes they are quite different from prompt modes. The difference gets progressively larger as we go to higher modes.
A nodal method applied to a diffusion problem with generalized coefficients
International Nuclear Information System (INIS)
Laazizi, A.; Guessous, N.
1999-01-01
In this paper, we consider second order neutrons diffusion problem with coefficients in L ∞ (Ω). Nodal method of the lowest order is applied to approximate the problem's solution. The approximation uses special basis functions in which the coefficients appear. The rate of convergence obtained is O(h 2 ) in L 2 (Ω), with a free rectangular triangulation. (authors)
The Induced Dimension Reduction method applied to convection-diffusion-reaction problems
Astudillo, R.; Van Gijzen, M.B.
2016-01-01
Discretization of (linearized) convection-diffusion-reaction problems yields a large and sparse non symmetric linear system of equations, Ax = b. (1) In this work, we compare the computational behavior of the Induced Dimension Reduction method (IDR(s)) [10], with other short-recurrences Krylov
Method of moments approach to pricing double barrier contracts in polynomial jump-diffusion models
Eriksson, B.; Pistorius, M.
2011-01-01
Abstract: We present a method of moments approach to pricing double barrier contracts when the underlying is modelled by a polynomial jump-diffusion. By general principles the price is linked to certain infinite dimensional linear programming problems. Subsequently approximating these by finite
Thermal diffusivity measurements with a photothermal method of fusion solid breeder materials
International Nuclear Information System (INIS)
Bertolotti, M.; Fabri, L.; Ferrari, A.; Sibilia, C.; Alvani, C.; Casadio, S.
1989-01-01
The Photothermal Deflection method is employed in thermal diffusivity measurements. A theoretical analysis is performed to reduce the influence of arbitrary parameters. Measurements on gamma-lithium aluminate samples as a function of temperatures are performed. (author). 5 refs.; 4 figs
A new in-situ method to determine the apparent gas diffusion coefficient of soils
Laemmel, Thomas; Paulus, Sinikka; Schack-Kirchner, Helmer; Maier, Martin
2015-04-01
Soil aeration is an important factor for the biological activity in the soil and soil respiration. Generally, gas exchange between soil and atmosphere is assumed to be governed by diffusion and Fick's Law is used to describe the fluxes in the soil. The "apparent soil gas diffusion coefficient" represents the proportional factor between the flux and the gas concentration gradient in the soil and reflects the ability of the soil to "transport passively" gases through the soil. One common way to determine this coefficient is to take core samples in the field and determine it in the lab. Unfortunately this method is destructive and needs laborious field work and can only reflect a small fraction of the whole soil. As a consequence insecurity about the resulting effective diffusivity on the profile scale must remain. We developed a new in-situ method using new gas sampling device, tracer gas and inverse soil gas modelling. The gas sampling device contains several sampling depths and can be easily installed into vertical holes of an auger, which allows for fast installation of the system. At the lower end of the device inert tracer gas is injected continuously. The tracer gas diffuses into the surrounding soil. The resulting distribution of the tracer gas concentrations is used to deduce the diffusivity profile of the soil. For Finite Element Modeling of the gas sampling device/soil system the program COMSOL is used. We will present the results of a field campaign comparing the new in-situ method with lab measurements on soil cores. The new sampling pole has several interesting advantages: it can be used in-situ and over a long time; so it allows following modifications of diffusion coefficients in interaction with rain but also vegetation cycle and wind.
Xie, Zong-Bo; Wu, Ming-Yu; He, Ting; Le, Zhang-Gao
2012-01-01
Summary An environmentally benign, fast and convenient protocol has been developed for the Michael addition of 1,3-dicarbonyl compounds to β-nitroalkenes in good to excellent yields by a grinding method under catalyst- and solvent-free conditions. PMID:22563352
Gyrya, V.; Lipnikov, K.
2017-11-01
We present the arbitrary order mimetic finite difference (MFD) discretization for the diffusion equation with non-symmetric tensorial diffusion coefficient in a mixed formulation on general polygonal meshes. The diffusion tensor is assumed to be positive definite. The asymmetry of the diffusion tensor requires changes to the standard MFD construction. We present new approach for the construction that guarantees positive definiteness of the non-symmetric mass matrix in the space of discrete velocities. The numerically observed convergence rate for the scalar quantity matches the predicted one in the case of the lowest order mimetic scheme. For higher orders schemes, we observed super-convergence by one order for the scalar variable which is consistent with the previously published result for a symmetric diffusion tensor. The new scheme was also tested on a time-dependent problem modeling the Hall effect in the resistive magnetohydrodynamics.
A Fully Discrete Galerkin Method for a Nonlinear Space-Fractional Diffusion Equation
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Yunying Zheng
2011-01-01
Full Text Available The spatial transport process in fractal media is generally anomalous. The space-fractional advection-diffusion equation can be used to characterize such a process. In this paper, a fully discrete scheme is given for a type of nonlinear space-fractional anomalous advection-diffusion equation. In the spatial direction, we use the finite element method, and in the temporal direction, we use the modified Crank-Nicolson approximation. Here the fractional derivative indicates the Caputo derivative. The error estimate for the fully discrete scheme is derived. And the numerical examples are also included which are in line with the theoretical analysis.
Modified micro-diffusion method for 15N-enriched soil solutions
International Nuclear Information System (INIS)
Aigner, M.
2000-01-01
The preparation of solutions for determination of 15 N/ 14 N isotope ratios is described, with special reference to dilute samples. A micro-diffusion method has been simplified to be more suitable for rapid isotope-ratio determination in soil solutions collected in tensionics. Ammonia expelled during micro-diffusion is captured on acidified filter discs fixed to the caps of gas-tight vials. The discs are transferred to tin capsules for shipment to the Soil Science Unit for 15 N-enrichment determination. (author)
Fowlis, William W.; Delucas, Lawrence J.; Twigg, Pamela J.; Howard, Sandra B.; Meehan, Edward J.
1988-01-01
The principles of the hanging-drop method of crystal growth are discussed, and the rate of water evaporation in a water droplet (containing protein, buffer, and a precipitating agent) suspended above a well containing a double concentration of precipitating agent is investigated theoretically. It is shown that, on earth, the rate of evaporation may be determined from diffusion theory and the colligative properties of solutions. The parameters affecting the rate of evaporation include the temperature, the vapor pressure of water, the ionization constant of the salt, the volume of the drop, the contact angle between the droplet and the coverslip, the number of moles of salt in the droplet, the number of moles of water and salt in the well, the molar volumes of water and salt, the distance from the droplet to the well, and the coefficient of diffusion of water vapor through air. To test the theoretical equations, hanging-drop experiments were conducted using various reagent concentrations in 25-microliter droplets and measuring the evaporation times at 4 C and 25 C. The results showed good agreement with the theory.
International Nuclear Information System (INIS)
Svoboda, K.; Kyrs, M.
1994-01-01
The application of liquid scintillation counting to the measurement of 90 Sr radioactivity was studied, using a previously published rapid method of strontium separation, based on solvent extraction with a solution of cobalt dicarbollide and Slovafol 909 in a nitrobenzene-carbon tetrachloride mixture and subsequent stripping of strontium with a 0.15 M Chelaton IV (CDTA) solution at pH 10.2. With liquid scintillation counting, a more efficient elimination of the effect of 90 Y β-activity on 90 Sr counting is possible than when measuring the evaporated aliquot with the use of a solid scintillator. The adverse effect of traces of dicarbollide, nitrobenzene, and CCl 4 passed over in the aqueous 90 Sr solution prepared for counting, is caused by the (poorly reproducible) shift of the 90 Sr + 90 Y β-radiation spectral curve towards lower energies, the so-called quenching. The shift is independent of the aqueous phase concentration of the organic compounds mentioned. They can be removed by shaking the aqueous reextract with an equal volume of octanol or amyl acetate so that the undesirable spectral shift does not occur. No loss of strontium was found in this washing procedure. (author) 2 tabs., 6 figs., 5 refs
International Nuclear Information System (INIS)
Xiao Xiuzhen; Lu Guanzhong; Shen Shaodian; Mao Dongsen; Guo Yun; Wang Yanqin
2011-01-01
The mixed solvent-thermal method has been developed for the synthesis of YVO 4 :Eu 3+ luminescent materials in the N, N-dimethylformamide (DMF)/ de-ionized water (DIW) solution. The samples have been characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electronic microscope (TEM), UV/vis absorption and photoluminescence spectroscopies. The results demonstrate that we have obtained the uniform YVO 4 :Eu 3+ cobblestone - like microcrystalline phosphors in the mixed solution of DMF and DIW, which are different to the as-obtained YVO 4 :Eu 3+ nanoparticles in pure DIW. And the as - prepared YVO 4 :Eu 3+ microcrystalline particles are composed of numerous nanoparticles. The assembling phenomenon of the nanoparticles is strongly affected by the pH value of the solution and the volume ratio of DMF/DIW. Under UV excitation, the samples can emit the bright red light. While, the photoluminescence (PL) intensities of YVO 4 :Eu 3+ show some difference for samples obtained under the different reaction conditions. This is because that different microstructures of samples result in different combinative abilities between the surface and the adsorbed species so as to produce the different quenching abilities to the emission from Eu 3+ ions.
MODELING OF SUPERCRITICAL FLUID EXTRACTION KINETIC OF FLAXSEED OIL BY DIFFUSION CONTROL METHOD
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Emir Zafer HOŞGÜN
2013-06-01
Full Text Available In this study, Flaxseed oil was extracted by Supercritical Carbondioxide Extraction, and extractionkinetics was modelled using diffusion controlled method.The effect of process parameters, such as pressure (20, 35, 55 MPa, temperature (323 and 343 K, and CO2 flow rate (1 and 3 L CO2 /min on the extraction yield and effective diffusivity (De was investigated. The effective diffusion coefficient varied between 2.4 x10-12 and 10.8 x10-12 m2s-1 for the entire range of experiments and increased with the pressure and flow rate. The model fitted well theexperimental data (ADD varied between 2.35 and 7.48%.
Visual quantification of diffuse emphysema with Sakal's method and high-resolution chest CT
International Nuclear Information System (INIS)
Feuerstein, I.M.; McElvaney, N.G.; Simon, T.R.; Hubbard, R.C.; Crystal, R.G.
1990-01-01
This paper determines the accuracy and efficacy of visual quantitation for a diffuse form of pulmonary emphysema with high-resolution CT (HRCT). Twenty- five adults patients with symptomatic emphysema due to α-antitrypsin deficiency prospectively underwent HRCT with 1.5-mm sections, a high-spatial-resolution algorithm, and targeted reconstruction. Photography was performed with narrow lung windows to accentuate diffuse emphysema. Emphysema was then scored with use of a modification of Sakai's extent and severity scoring method. The scans were all scored by the same blinded observer. Pulmonary function testing (PFT), including diffusing capacity measurement, was performed in all patients. Results were statistically correlated with the use of regression analysis
Axisymmetric vortex method for low-Mach number, diffusion-controlled combustion
Lakkis, I
2003-01-01
A grid-free, Lagrangian method for the accurate simulation of low-Mach number, variable-density, diffusion-controlled reacting flow is presented. A fast-chemistry model in which the conversion rate of reactants to products is limited by the local mixing rate is assumed in order to reduce the combustion problem to the solution of a convection-diffusion-generation equation with volumetric expansion and vorticity generation at the reaction fronts. The solutions of the continuity and vorticity equations, and the equations governing the transport of species and energy, are obtained using a formulation in which particles transport conserved quantities by convection and diffusion. The dynamic impact of exothermic combustion is captured through accurate integration of source terms in the vorticity transport equations at the location of the particles, and the extra velocity field associated with volumetric expansion at low Mach number computed to enforced mass conservation. The formulation is obtained for an axisymmet...
Adaptive collocation method for simultaneous heat and mass diffusion with phase change
International Nuclear Information System (INIS)
Chawla, T.C.; Leaf, G.; Minkowycz, W.J.; Pedersen, D.R.; Shouman, A.R.
1983-01-01
The present study is carried out to determine melting rates of a lead slab of various thicknesses by contact with sodium coolant and to evaluate the extent of penetration and the mixing rates of molten lead into liquid sodium by molecular diffusion alone. The study shows that these two calculations cannot be performed simultaneously without the use of adaptive coordinates which cause considerable stretching of the physical coordinates for mass diffusion. Because of the large difference in densities of these two liquid metals, the traditional constant density approximation for the calculation of mass diffusion cannot be used for studying their interdiffusion. The use of orthogonal collocation method along with adaptive coordinates produces extremely accurate results which are ascertained by comparing with the existing analytical solutions for concentration distribution for the case of constant density approximation and for melting rates for the case of infinite lead slab
The entropy dissipation method for spatially inhomogeneous reaction-diffusion-type systems
Di Francesco, M.
2008-12-08
We study the long-time asymptotics of reaction-diffusion-type systems that feature a monotone decaying entropy (Lyapunov, free energy) functional. We consider both bounded domains and confining potentials on the whole space for arbitrary space dimensions. Our aim is to derive quantitative expressions for (or estimates of) the rates of convergence towards an (entropy minimizing) equilibrium state in terms of the constants of diffusion and reaction and with respect to conserved quantities. Our method, the so-called entropy approach, seeks to quantify convergence to equilibrium by using functional inequalities, which relate quantitatively the entropy and its dissipation in time. The entropy approach is well suited to nonlinear problems and known to be quite robust with respect to model variations. It has already been widely applied to scalar diffusion-convection equations, and the main goal of this paper is to study its generalization to systems of partial differential equations that contain diffusion and reaction terms and admit fewer conservation laws than the size of the system. In particular, we successfully apply the entropy approach to general linear systems and to a nonlinear example of a reaction-diffusion-convection system arising in solid-state physics as a paradigm for general nonlinear systems. © 2008 The Royal Society.
Numerical simulation of compressible two-phase flow using a diffuse interface method
International Nuclear Information System (INIS)
Ansari, M.R.; Daramizadeh, A.
2013-01-01
Highlights: ► Compressible two-phase gas–gas and gas–liquid flows simulation are conducted. ► Interface conditions contain shock wave and cavitations. ► A high-resolution diffuse interface method is investigated. ► The numerical results exhibit very good agreement with experimental results. -- Abstract: In this article, a high-resolution diffuse interface method is investigated for simulation of compressible two-phase gas–gas and gas–liquid flows, both in the presence of shock wave and in flows with strong rarefaction waves similar to cavitations. A Godunov method and HLLC Riemann solver is used for discretization of the Kapila five-equation model and a modified Schmidt equation of state (EOS) is used to simulate the cavitation regions. This method is applied successfully to some one- and two-dimensional compressible two-phase flows with interface conditions that contain shock wave and cavitations. The numerical results obtained in this attempt exhibit very good agreement with experimental results, as well as previous numerical results presented by other researchers based on other numerical methods. In particular, the algorithm can capture the complex flow features of transient shocks, such as the material discontinuities and interfacial instabilities, without any oscillation and additional diffusion. Numerical examples show that the results of the method presented here compare well with other sophisticated modeling methods like adaptive mesh refinement (AMR) and local mesh refinement (LMR) for one- and two-dimensional problems
Energy Technology Data Exchange (ETDEWEB)
Gjesdal, Thor
1997-12-31
This thesis discusses the development and application of efficient numerical methods for the simulation of fluid flows, in particular the flow of incompressible fluids. The emphasis is on practical aspects of algorithm development and on application of the methods either to linear scalar model equations or to the non-linear incompressible Navier-Stokes equations. The first part deals with cell centred multigrid methods and linear correction scheme and presents papers on (1) generalization of the method to arbitrary sized grids for diffusion problems, (2) low order method for advection-diffusion problems, (3) attempt to extend the basic method to advection-diffusion problems, (4) Fourier smoothing analysis of multicolour relaxation schemes, and (5) analysis of high-order discretizations for advection terms. The second part discusses a multigrid based on pressure correction methods, non-linear full approximation scheme, and papers on (1) systematic comparison of the performance of different pressure correction smoothers and some other algorithmic variants, low to moderate Reynolds numbers, and (2) systematic study of implementation strategies for high order advection schemes, high-Re flow. An appendix contains Fortran 90 data structures for multigrid development. 160 refs., 26 figs., 22 tabs.
Direct measurement of gaseous activities by diffusion-in long proportional counter method
International Nuclear Information System (INIS)
Yoshida, M.; Yamamoto, T.; Wu, Y.; Aratani, T.; Uritani, A.; Mori, C.
1993-01-01
Direct measurement of gaseous activities by the diffusion-in long proportional counter method (DLPC method) was studied. The measuring time without end effect was estimated by observing the behavior of 37 Ar in the counter and was long enough to carry out the accurate activity measurement. The correction for wall effect was also examined on the basis of the measured and calculated correction factors. Among the tested gases of methane, P10 gas and propane, P10 gas was made clear to be a suitable counting gas for the DLPC method because of good diffusion properties and small wall effect. This method is quite effective for standardization of gaseous activities used for tracer experiments and calibration works of radioactive gas monitoring instruments. (orig.)
IN-SITU MEASURING METHOD OF RADON AND THORON DIFFUSION COEFFICIENT IN SOIL
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V.S. Yakovleva
2014-06-01
Full Text Available A simple and valid in-situ measurement method of effective diffusion coefficient of radon and thoron in soil and other porous materials was designed. The analysis of numerical investigation of radon and thoron transport in upper layers of soil revealed that thoron flux density from the earth surface does not depend on soil gas advective velocity and varies only with diffusion coefficient changes. This result showed the advantages of thoron using versus radon using in the suggested method. The comparison of the new method with existing ones previously developed. The method could be helpful for solving of problems of radon mass-transport in porous media and gaseous exchange between soil and atmosphere.
A simple method for calculation of the hydrogen diffusion in composite materials
International Nuclear Information System (INIS)
Paraschiv, M.C.; Paraschiv, A.; Grecu, V. V.
2008-01-01
A method for calculating the diffusion of various chemical species in composite materials when the material compounds can not be described as a function of the position coordinate in every point has been proposed. The method can be applied only for such systems in which a quasi-continuous presence of every component can be defined in every arbitrary region. Since the complete random distribution of the boundaries between the components will influence the diffusion process, the continuity equation associated to the diffusion problem was extended for arbitrary volumes that keep the volume concentration of every component of the alloy as the entire material volume. Its consistency with the Fick's second law was also proved. To visualise the differences of hydrogen migration in a thermal gradient inside the TRIGA fuels, arising as a result of increasing the uranium content from ∼ 10% wt. U to ∼ 45% wt. U in the TRIGA U-ZrH δ alloy, the method has been applied for the two concentrations of uranium. To this aim, the assumption that the rate-controlling parameter of hydrogen diffusion is the dissociation equilibrium pressure of hydrogen in zirconium hydride has been used. The results show significant differences of both hydrogen distribution and the kinetics of hydrogen migration in a thermal gradient for the two cases analysed. (authors)
Mustapha, K.
2017-06-03
Anomalous diffusion is a phenomenon that cannot be modeled accurately by second-order diffusion equations, but is better described by fractional diffusion models. The nonlocal nature of the fractional diffusion operators makes substantially more difficult the mathematical analysis of these models and the establishment of suitable numerical schemes. This paper proposes and analyzes the first finite difference method for solving {\\\\em variable-coefficient} fractional differential equations, with two-sided fractional derivatives, in one-dimensional space. The proposed scheme combines first-order forward and backward Euler methods for approximating the left-sided fractional derivative when the right-sided fractional derivative is approximated by two consecutive applications of the first-order backward Euler method. Our finite difference scheme reduces to the standard second-order central difference scheme in the absence of fractional derivatives. The existence and uniqueness of the solution for the proposed scheme are proved, and truncation errors of order $h$ are demonstrated, where $h$ denotes the maximum space step size. The numerical tests illustrate the global $O(h)$ accuracy of our scheme, except for nonsmooth cases which, as expected, have deteriorated convergence rates.
Moura, Rodrigo; Fernandez, Pablo; Mengaldo, Gianmarco
2017-11-01
We investigate the dispersion and diffusion characteristics of hybridized discontinuous Galerkin (DG) methods. This provides us with insights to develop robust and accurate high-order DG discretizations for under-resolved flow simulations. Using the eigenanalysis technique introduced in (Moura et al., JCP, 2015 and Mengaldo et al., Computers & Fluids, 2017), we present a dispersion-diffusion analysis for the linear advection-diffusion equation. The effect of the accuracy order, the Riemann flux and the viscous stabilization are investigated. Next, we examine the diffusion characteristics of hybridized DG methods for under-resolved turbulent flows. The implicit large-eddy simulation (iLES) of the inviscid and viscous Taylor-Green vortex (TGV) problems are considered to this end. The inviscid case is relevant in the limit of high Reynolds numbers Re , i.e. negligible molecular viscosity, while the viscous case explores the effect of Re on the accuracy and robustness of the simulations. The TGV cases considered here are particularly crucial to under-resolved turbulent free flows away from walls. We conclude the talk with a discussion on the connections between hybridized and standard DG methods for under-resolved flow simulations.
Sediment diffusion method improves wastewater nitrogen removal in the receiving lake sediments.
Aalto, Sanni L; Saarenheimo, Jatta; Ropponen, Janne; Juntunen, Janne; Rissanen, Antti J; Tiirola, Marja
2018-07-01
Sediment microbes have a great potential to transform reactive N to harmless N 2 , thus decreasing wastewater nitrogen load into aquatic ecosystems. Here, we examined if spatial allocation of the wastewater discharge by a specially constructed sediment diffuser pipe system enhanced the microbial nitrate reduction processes. Full-scale experiments were set on two Finnish lake sites, Keuruu and Petäjävesi, and effects on the nitrate removal processes were studied using the stable isotope pairing technique. All nitrate reduction rates followed nitrate concentrations, being highest at the wastewater-influenced sampling points. Complete denitrification with N 2 as an end-product was the main nitrate reduction process, indicating that the high nitrate and organic matter concentrations of wastewater did not promote nitrous oxide (N 2 O) production (truncated denitrification) or ammonification (dissimilatory nitrate reduction to ammonium; DNRA). Using 3D simulation, we demonstrated that the sediment diffusion method enhanced the contact time and amount of wastewater near the sediment surface especially in spring and in autumn, altering organic matter concentration and oxygen levels, and increasing the denitrification capacity of the sediment. We estimated that natural denitrification potentially removed 3-10% of discharged wastewater nitrate in the 33 ha study area of Keuruu, and the sediment diffusion method increased this areal denitrification capacity on average 45%. Overall, our results indicate that sediment diffusion method can supplement wastewater treatment plant (WWTP) nitrate removal without enhancing alternative harmful processes. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.
Mustapha, K.; Furati, K.; Knio, Omar; Maitre, O. Le
2017-01-01
Anomalous diffusion is a phenomenon that cannot be modeled accurately by second-order diffusion equations, but is better described by fractional diffusion models. The nonlocal nature of the fractional diffusion operators makes substantially more difficult the mathematical analysis of these models and the establishment of suitable numerical schemes. This paper proposes and analyzes the first finite difference method for solving {\\em variable-coefficient} fractional differential equations, with two-sided fractional derivatives, in one-dimensional space. The proposed scheme combines first-order forward and backward Euler methods for approximating the left-sided fractional derivative when the right-sided fractional derivative is approximated by two consecutive applications of the first-order backward Euler method. Our finite difference scheme reduces to the standard second-order central difference scheme in the absence of fractional derivatives. The existence and uniqueness of the solution for the proposed scheme are proved, and truncation errors of order $h$ are demonstrated, where $h$ denotes the maximum space step size. The numerical tests illustrate the global $O(h)$ accuracy of our scheme, except for nonsmooth cases which, as expected, have deteriorated convergence rates.
Fast solution of neutron diffusion problem by reduced basis finite element method
International Nuclear Information System (INIS)
Chunyu, Zhang; Gong, Chen
2018-01-01
Highlights: •An extremely efficient method is proposed to solve the neutron diffusion equation with varying the cross sections. •Three orders of speedup is achieved for IAEA benchmark problems. •The method may open a new possibility of efficient high-fidelity modeling of large scale problems in nuclear engineering. -- Abstract: For the important applications which need carry out many times of neutron diffusion calculations such as the fuel depletion analysis and the neutronics-thermohydraulics coupling analysis, fast and accurate solutions of the neutron diffusion equation are demanding but necessary. In the present work, the certified reduced basis finite element method is proposed and implemented to solve the generalized eigenvalue problems of neutron diffusion with variable cross sections. The order reduced model is built upon high-fidelity finite element approximations during the offline stage. During the online stage, both the k eff and the spatical distribution of neutron flux can be obtained very efficiently for any given set of cross sections. Numerical tests show that a speedup of around 1100 is achieved for the IAEA two-dimensional PWR benchmark problem and a speedup of around 3400 is achieved for the three-dimensional counterpart with the fission cross-sections, the absorption cross-sections and the scattering cross-sections treated as parameters.
Non-destructive measurement methods for large scale gaseous diffusion process equipment
International Nuclear Information System (INIS)
Mayer, R.L.; Hagenauer, R.C.; McGinnis, B.R.
1994-01-01
Two measurement methods have been developed to measure non-destructively uranium hold-up in gaseous diffusion plants. These methods include passive neutron and passive γ ray measurements. An additional method, high resolution γ ray spectroscopy, provides supplementary information about additional γ ray emitting isotopes, γ ray correction factors, 235 U/ 234 U ratios and 235 U enrichment. Many of these methods can be used as a general purpose measurement technique for large containers of uranium. Measurement applications for these methods include uranium hold-up, waste measurements, criticality safety and nuclear accountability
Agarwal, P.; El-Sayed, A. A.
2018-06-01
In this paper, a new numerical technique for solving the fractional order diffusion equation is introduced. This technique basically depends on the Non-Standard finite difference method (NSFD) and Chebyshev collocation method, where the fractional derivatives are described in terms of the Caputo sense. The Chebyshev collocation method with the (NSFD) method is used to convert the problem into a system of algebraic equations. These equations solved numerically using Newton's iteration method. The applicability, reliability, and efficiency of the presented technique are demonstrated through some given numerical examples.
A self-consistent nodal method in response matrix formalism for the multigroup diffusion equations
International Nuclear Information System (INIS)
Malambu, E.M.; Mund, E.H.
1996-01-01
We develop a nodal method for the multigroup diffusion equations, based on the transverse integration procedure (TIP). The efficiency of the method rests upon the convergence properties of a high-order multidimensional nodal expansion and upon numerical implementation aspects. The discrete 1D equations are cast in response matrix formalism. The derivation of the transverse leakage moments is self-consistent i.e. does not require additional assumptions. An outstanding feature of the method lies in the linear spatial shape of the local transverse leakage for the first-order scheme. The method is described in the two-dimensional case. The method is validated on some classical benchmark problems. (author)
Diffusion Parameters of BeO by the Pulsed Neutron Method
International Nuclear Information System (INIS)
Joshi, B.V.; Nargundkar, V.R.; Subbarao, K.
1965-01-01
The use of the pulsed neutron method for the precise determination of the diffusion parameters of moderators is described. The diffusion parameters of BeO have been obtained by this method. The neutron bursts were produced from a cascade accelerator by pulsing the ion source and using the Be (d, n) reaction. The detector was an enriched boron trifluoride proportional counter. It is shown that by a proper choice of the counter position arid length, and the source position, most of the space harmonics can be eliminated. Any constant background can be accounted for in the calculation of the decay constant. Very large bucklings were not used to avoid time harmonics. Any remaining harmonic content was rendered ineffective by the use of adequate time delay. The decay constant of the fundamental mode of the thermal neutron population was determined for several bucklings. Conditions to be satisfied for an accurate determination of the diffusion cooling constant C are discussed. The following values are obtained for BeO: λ 0 = absorption constant = 156.02 ± 4.37 s -1 D = diffusion coefficient = (1.3334 ± 0.0128) x 10 5 cm 2 /s C = diffusion cooling constant = (-4.8758 ± 0.5846) x 10 5 cm 4 /s. The effect of neglecting the contribution of the B 6 term on the determination of the diffusion parameters was estimated and is shown to be considerable. The reason for the longstanding discrepancy between the values of C obtained for the same moderator by different workers is attributed to this. (author) [fr
International Nuclear Information System (INIS)
Halilou, A.; Lounici, A.
1981-01-01
The subject is divided in two parts: In the first part a nodal method has been worked out to solve the steady state multigroup diffusion equation. This method belongs to the same set of nodal methods currently used to calculate the exact fission powers and neutron fluxes in a very short computing time. It has been tested on a two dimensional idealized reactors. The effective multiplication factor and the fission powers for each fuel element have been calculated. The second part consists in studying and mastering the multigroup diffusion code DAHRA - a reduced version of DIANE - a two dimensional code using finite difference method
Aladaghlo, Zolfaghar; Fakhari, Alireza; Behbahani, Mohammad
2016-10-01
In this work, an efficient sample preparation method termed solvent-assisted dispersive solid-phase extraction was applied. The used sample preparation method was based on the dispersion of the sorbent (benzophenone) into the aqueous sample to maximize the interaction surface. In this approach, the dispersion of the sorbent at a very low milligram level was achieved by inserting a solution of the sorbent and disperser solvent into the aqueous sample. The cloudy solution created from the dispersion of the sorbent in the bulk aqueous sample. After pre-concentration of the butachlor, the cloudy solution was centrifuged and butachlor in the sediment phase dissolved in ethanol and determined by gas chromatography with flame ionization detection. Under the optimized conditions (solution pH = 7.0, sorbent: benzophenone, 2%, disperser solvent: ethanol, 500 μL, centrifuged at 4000 rpm for 3 min), the method detection limit for butachlor was 2, 3 and 3 μg/L for distilled water, waste water, and urine sample, respectively. Furthermore, the preconcentration factor was 198.8, 175.0, and 174.2 in distilled water, waste water, and urine sample, respectively. Solvent-assisted dispersive solid-phase extraction was successfully used for the trace monitoring of butachlor in urine and waste water samples. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Directory of Open Access Journals (Sweden)
Cugnata Noelia Melina
2017-06-01
Full Text Available American Foulbrood (AFB is a bacterial disease, caused by Paenibacillus larvae, that affects honeybees (Apis mellifera. Alternative strategies to control AFB are based on the treatment of the beehives with antimicrobial natural substances such as extracts, essential oils and/or pure compounds from plants, honey by-products, bacteria and moulds. The broth microdilution method is currently one of the most widely used methods to determine the minimum inhibitory concentration (MIC of a substance. In this regard, the fact that most natural products, due to their lipophilic nature, must be dissolved in organic solvents or their aqueous mixtures is an issue of major concern because the organic solvent becomes part of the dilution in the incubation medium, and therefore, can interfere with bacterial viability depending on its nature and concentration. A systematic study was carried out to determine by the broth microdilution method the MIC and the maximum non inhibitory concentration (MNIC against P. larvae of the most common organic solvents used to extract or dissolve natural products, i.e. ethanol, methanol, acetonitrile, n-butanol, dimethylsulfoxide, and acidified hydromethanolic solutions. From the MIC and MNIC for each organic solvent, recommended maximum concentrations in contact with P. larvae were established: DMSO 5% (v/v, acetonitrile 7.5% (v/v, ethanol 7.5% (v/v, methanol 12% (v/v, n-butanol 1% (v/v, and methanol-water-acetic acid (1.25:98.71:0.04, v/v/v.
Directory of Open Access Journals (Sweden)
Shumanova M.V.
2015-03-01
Full Text Available The process fish salting has been studied by the method of photon correlation spectroscopy; the distribution of salt concentration in the solution and herring flesh with skin has been found, diffusion coefficients and salt concentrations used for creating a mathematical model of the salting technology have been worked out; the possibility of determination by this method the coefficient of dynamic viscosity of solutions and different media (minced meat etc. has been considered
An in situ method for real-time monitoring of soil gas diffusivity
Laemmel, Thomas; Maier, Martin; Schack-Kirchner, Helmer; Lang, Friederike
2016-04-01
Soil aeration is an important factor for the biogeochemistry of soils. Generally, gas exchange between soil and atmosphere is assumed to be governed by molecular diffusion and by this way fluxes can be calculated using by Fick's Law. The soil gas diffusion coefficient DS represents the proportional factor between the gas flux and the gas concentration gradient in the soil and reflects the ability of the soil to "transport passively" gas through the soil. One common way to determine DS is taking core samples in the field and measuring DS in the lab. Unfortunately this method is destructive and laborious and it can only reflect a small fraction of the whole soil. As a consequence, uncertainty about the resulting effective diffusivity on the profile scale, i.e. the real aeration status remains. We developed a method to measure and monitor DS in situ. The set-up consists of a custom made gas sampling device, the continuous injection of an inert tracer gas and inverse gas transport modelling in the soil. The gas sampling device has seven sampling depths (from 0 to -43 cm of depth) and can be easily installed into vertical holes drilled by an auger, which allows for fast installation of the system. Helium (He) as inert tracer gas was injected continuously at the lower end of the device. The resulting steady state distribution of He was used to deduce the DS depth distribution of the soil. For Finite Element Modeling of the gas-sampling-device/soil system the program COMSOL was used. We tested our new method both in the lab and in a field study and compared the results with a reference lab method using soil cores. DS profiles obtained by our in-situ method were consistent with DS profiles determined based on soil core analyses. Soil gas profiles could be measured with a temporal resolution of 30 minutes. During the field study, there was an important rain event and we could monitor the decrease in soil gas diffusivity in the top soil due to water infiltration. The effect
GPU-accelerated 3D neutron diffusion code based on finite difference method
Energy Technology Data Exchange (ETDEWEB)
Xu, Q.; Yu, G.; Wang, K. [Dept. of Engineering Physics, Tsinghua Univ. (China)
2012-07-01
Finite difference method, as a traditional numerical solution to neutron diffusion equation, although considered simpler and more precise than the coarse mesh nodal methods, has a bottle neck to be widely applied caused by the huge memory and unendurable computation time it requires. In recent years, the concept of General-Purpose computation on GPUs has provided us with a powerful computational engine for scientific research. In this study, a GPU-Accelerated multi-group 3D neutron diffusion code based on finite difference method was developed. First, a clean-sheet neutron diffusion code (3DFD-CPU) was written in C++ on the CPU architecture, and later ported to GPUs under NVIDIA's CUDA platform (3DFD-GPU). The IAEA 3D PWR benchmark problem was calculated in the numerical test, where three different codes, including the original CPU-based sequential code, the HYPRE (High Performance Pre-conditioners)-based diffusion code and CITATION, were used as counterpoints to test the efficiency and accuracy of the GPU-based program. The results demonstrate both high efficiency and adequate accuracy of the GPU implementation for neutron diffusion equation. A speedup factor of about 46 times was obtained, using NVIDIA's Geforce GTX470 GPU card against a 2.50 GHz Intel Quad Q9300 CPU processor. Compared with the HYPRE-based code performing in parallel on an 8-core tower server, the speedup of about 2 still could be observed. More encouragingly, without any mathematical acceleration technology, the GPU implementation ran about 5 times faster than CITATION which was speeded up by using the SOR method and Chebyshev extrapolation technique. (authors)
GPU-accelerated 3D neutron diffusion code based on finite difference method
International Nuclear Information System (INIS)
Xu, Q.; Yu, G.; Wang, K.
2012-01-01
Finite difference method, as a traditional numerical solution to neutron diffusion equation, although considered simpler and more precise than the coarse mesh nodal methods, has a bottle neck to be widely applied caused by the huge memory and unendurable computation time it requires. In recent years, the concept of General-Purpose computation on GPUs has provided us with a powerful computational engine for scientific research. In this study, a GPU-Accelerated multi-group 3D neutron diffusion code based on finite difference method was developed. First, a clean-sheet neutron diffusion code (3DFD-CPU) was written in C++ on the CPU architecture, and later ported to GPUs under NVIDIA's CUDA platform (3DFD-GPU). The IAEA 3D PWR benchmark problem was calculated in the numerical test, where three different codes, including the original CPU-based sequential code, the HYPRE (High Performance Pre-conditioners)-based diffusion code and CITATION, were used as counterpoints to test the efficiency and accuracy of the GPU-based program. The results demonstrate both high efficiency and adequate accuracy of the GPU implementation for neutron diffusion equation. A speedup factor of about 46 times was obtained, using NVIDIA's Geforce GTX470 GPU card against a 2.50 GHz Intel Quad Q9300 CPU processor. Compared with the HYPRE-based code performing in parallel on an 8-core tower server, the speedup of about 2 still could be observed. More encouragingly, without any mathematical acceleration technology, the GPU implementation ran about 5 times faster than CITATION which was speeded up by using the SOR method and Chebyshev extrapolation technique. (authors)
DEFF Research Database (Denmark)
Liu, Yuanrong; Chen, Weimin; Zhong, Jing
2017-01-01
The previously developed numerical inverse method was applied to determine the composition-dependent interdiffusion coefficients in single-phase finite diffusion couples. The numerical inverse method was first validated in a fictitious binary finite diffusion couple by pre-assuming four standard...... sets of interdiffusion coefficients. After that, the numerical inverse method was then adopted in a ternary Al-Cu-Ni finite diffusion couple. Based on the measured composition profiles, the ternary interdiffusion coefficients along the entire diffusion path of the target ternary diffusion couple were...... obtained by using the numerical inverse approach. The comprehensive comparisons between the computations and the experiments indicate that the numerical inverse method is also applicable to high-throughput determination of the composition-dependent interdiffusion coefficients in finite diffusion couples....
International Nuclear Information System (INIS)
Ferreira, H.P.; Parra, D.F.; Lugao, A.B.
2011-01-01
Complete text of publication follows. Radiation-induced grafting to create membranes with ion exchange capacity in fluorinated polymers has been studied for applications such as fuel cells, filtration and waste treatment and polymeric actuators due to their good physical and chemical properties. In this work, radiation-induced grafting of styrene into poly(vinylidene fluoride) (PVDF) films with 0.125 mm thickness at doses of 1 and 2.5 kGy in the presence of a styrene/N,N- dimethylformamide (DMF) solution (1:1, v/v) and at doses of 20, 40 and 80 kGy in presence of a styrene/toluene solution (1:1, v/v) at dose rate of 5 kGy h-1 was carried out by simultaneous method under nitrogen atmosphere and at room temperature, using gamma-rays form a Co-60. The films were characterized before and after modification by the grafting yield (GY), infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), differential scanning calorimetry (DSC) and thermogravimetry (TG/DTG). GY results shows that grafting increases with dose, and it was possible to confirm the grafting of styrene by FT-IR due to the new characteristics peaks and by the TG and DSC due to changes in thermal behavior of the grafted material. Results showed that the system allows the homogeneous grafting of styrene into PVDF using gamma irradiation at doses as low as 1 kGy when DMF is used and heterogeneous grafting when toluene is used, showing the importance of the solvent nature during the simultaneous method.
CMOS-compatible method for doping of buried vertical polysilicon structures by solid phase diffusion
Energy Technology Data Exchange (ETDEWEB)
Turkulets, Yury [Micron Semiconductor Israel Ltd., Qiryat Gat 82109 (Israel); Department of Electrical and Computer Engineering, Ben Gurion University of the Negev, Beer-Sheva 8410501 (Israel); Silber, Amir; Ripp, Alexander; Sokolovsky, Mark [Micron Semiconductor Israel Ltd., Qiryat Gat 82109 (Israel); Shalish, Ilan, E-mail: shalish@bgu.ac.il [Department of Electrical and Computer Engineering, Ben Gurion University of the Negev, Beer-Sheva 8410501 (Israel)
2016-03-28
Polysilicon receives attention nowadays as a means to incorporate 3D-structured photonic devices into silicon processes. However, doping of buried layers of a typical 3D structure has been a challenge. We present a method for doping of buried polysilicon layers by solid phase diffusion. Using an underlying silicon oxide layer as a dopant source facilitates diffusion of dopants into the bottom side of the polysilicon layer. The polysilicon is grown on top of the oxide layer, after the latter has been doped by ion implantation. Post-growth heat treatment drives in the dopant from the oxide into the polysilicon. To model the process, we studied the diffusion of the two most common silicon dopants, boron (B) and phosphorus (P), using secondary ion mass spectroscopy profiles. Our results show that shallow concentration profiles can be achieved in a buried polysilicon layer using the proposed technique. We present a quantitative 3D model for the diffusion of B and P in polysilicon, which turns the proposed method into an engineerable technique.
International Nuclear Information System (INIS)
Mittal, R.C.; Rohila, Rajni
2016-01-01
In this paper, we have applied modified cubic B-spline based differential quadrature method to get numerical solutions of one dimensional reaction-diffusion systems such as linear reaction-diffusion system, Brusselator system, Isothermal system and Gray-Scott system. The models represented by these systems have important applications in different areas of science and engineering. The most striking and interesting part of the work is the solution patterns obtained for Gray Scott model, reminiscent of which are often seen in nature. We have used cubic B-spline functions for space discretization to get a system of ordinary differential equations. This system of ODE’s is solved by highly stable SSP-RK43 method to get solution at the knots. The computed results are very accurate and shown to be better than those available in the literature. Method is easy and simple to apply and gives solutions with less computational efforts.
Kucza, Witold
2013-07-25
Stochastic and deterministic simulations of dispersion in cylindrical channels on the Poiseuille flow have been presented. The random walk (stochastic) and the uniform dispersion (deterministic) models have been used for computations of flow injection analysis responses. These methods coupled with the genetic algorithm and the Levenberg-Marquardt optimization methods, respectively, have been applied for determination of diffusion coefficients. The diffusion coefficients of fluorescein sodium, potassium hexacyanoferrate and potassium dichromate have been determined by means of the presented methods and FIA responses that are available in literature. The best-fit results agree with each other and with experimental data thus validating both presented approaches. Copyright © 2013 The Author. Published by Elsevier B.V. All rights reserved.
Heo, Youn-Jung; Jung, Yen-Sook; Hwang, Kyeongil; Kim, Jueng-Eun; Yeo, Jun-Seok; Lee, Sehyun; Jeon, Ye-Jin; Lee, Donmin; Kim, Dong-Yu
2017-11-15
For the first time, the photovoltaic modules composed of small molecule were successfully fabricated by using roll-to-roll compatible printing techniques. In this study, blend films of small molecules, BTR and PC 71 BM were slot-die coated using a halogen-free solvent system. As a result, high efficiencies of 7.46% and 6.56% were achieved from time-consuming solvent vapor annealing (SVA) treatment and roll-to-roll compatible solvent additive approaches, respectively. After successful verification of our roll-to-roll compatible method on small-area devices, we further fabricated large-area photovoltaic modules with a total active area of 10 cm 2 , achieving a power conversion efficiency (PCE) of 4.83%. This demonstration of large-area photovoltaic modules through roll-to-roll compatible printing methods, even based on a halogen-free solvent, suggests the great potential for the industrial-scale production of organic solar cells (OSCs).
Bongiovanni Abel, Silvestre; Yslas, Edith I.; Rivarola, Claudia R.; Barbero, Cesar A.
2018-03-01
Polyaniline nanoparticles (PANI-NPs) were easily obtained applying the solvent displacement method by using N-methylpyrrolidone (NMP) as good solvent and water as poor solvent. Different polymers such as polyvinylpyrrolidone (PVP), chondroitin sulfate (ChS), polyvinyl alcohol (PVA), and polyacrylic acid (PAA) were used as stabilizers. Dynamic light scattering and scanning electron microscopy corroborated the size and morphology of the formed NPs. It was demonstrated that the size of nanoparticles could be controlled by setting the concentration of PANI in NMP, the NMP to water ratio, and the stabilizer’s nature. The functionalization and fluorescence of NPs were checked by spectroscopic techniques. Since polyaniline show only weak intrinsic luminescence, fluorescent groups were linked to the polyaniline chains prior to the nanoparticle formation using a linker. Polyaniline chains were functionalized by nucleophilic addition of cysteamine trough the thiol group thereby incorporating pendant primary aliphatic amine groups to the polyaniline backbone. Then, dansyl chloride (DNS-Cl), which could act as an extrinsic chromophore, was conjugated to the amine pendant groups. Later, the functionalized polyaniline was used to produce nanoparticles by solvent displacement. The optical and functional properties of fluorescent nanoparticles (F-PANI-NPs) were determined. F-PANI-NPs in the conductive state (pH causes bacterial death. Therefore, the F-PANI-NPs could be tracked and applied to inhibit different diseases caused by pathogenic microorganisms and resistant to antibiotics as well as a new disinfection method to surgical materials.
Preconditioned iterative methods for space-time fractional advection-diffusion equations
Zhao, Zhi; Jin, Xiao-Qing; Lin, Matthew M.
2016-08-01
In this paper, we propose practical numerical methods for solving a class of initial-boundary value problems of space-time fractional advection-diffusion equations. First, we propose an implicit method based on two-sided Grünwald formulae and discuss its stability and consistency. Then, we develop the preconditioned generalized minimal residual (preconditioned GMRES) method and preconditioned conjugate gradient normal residual (preconditioned CGNR) method with easily constructed preconditioners. Importantly, because resulting systems are Toeplitz-like, fast Fourier transform can be applied to significantly reduce the computational cost. We perform numerical experiments to demonstrate the efficiency of our preconditioners, even in cases with variable coefficients.
Zhong, Jiaqi; Zeng, Cheng; Yuan, Yupeng; Zhang, Yuzhe; Zhang, Ye
2018-04-01
The aim of this paper is to present an explicit numerical algorithm based on improved spectral Galerkin method for solving the unsteady diffusion-convection-reaction equation. The principal characteristics of this approach give the explicit eigenvalues and eigenvectors based on the time-space separation method and boundary condition analysis. With the help of Fourier series and Galerkin truncation, we can obtain the finite-dimensional ordinary differential equations which facilitate the system analysis and controller design. By comparing with the finite element method, the numerical solutions are demonstrated via two examples. It is shown that the proposed method is effective.
A clutter removal method for the Doppler ultrasound signal based on a nonlinear diffusion equation
International Nuclear Information System (INIS)
Li Peng; Xin Pengcheng; Bian Zhengzhong; Yu Gang
2008-01-01
Strong clutter components produced by stationary and slow-moving tissue structures render the lower frequency part of the spectrogram useless and degrade the accuracy of clinical ultrasound indices. An adaptive method based on the nonlinear forward-and-backward diffusion equation (FAB-DE) is proposed to remove strong clutter components from the contaminated Doppler signal. The clutter signal is extracted first by the FAB-DE accurately, in which the nonlinear diffusion coefficient function of the FAB-DE locally adjusts according to signal features and the diffusion adaptively switches between forward and backward mode. The present method has been validated by simulated and realistic pulse wave Doppler signals, and compared with the conventional high pass filter and the matching pursuit method. The simulation results, including spectrogram, mean velocity error, standard deviation of mean velocity and signal-to-clutter ratio of a decontaminated signal, demonstrate that the present FAB-DE method can remove clutter sufficiently and retain more low blood components simultaneously as compared with the other two methods. Results of the realistic Doppler blood signal, including spectrogram and low-frequency part of the spectrum, support the conclusion drawn from simulation cases
International Nuclear Information System (INIS)
Guerin, P.
2007-12-01
The neutronic simulation of a nuclear reactor core is performed using the neutron transport equation, and leads to an eigenvalue problem in the steady-state case. Among the deterministic resolution methods, diffusion approximation is often used. For this problem, the MINOS solver based on a mixed dual finite element method has shown his efficiency. In order to take advantage of parallel computers, and to reduce the computing time and the local memory requirement, we propose in this dissertation two domain decomposition methods for the resolution of the mixed dual form of the eigenvalue neutron diffusion problem. The first approach is a component mode synthesis method on overlapping sub-domains. Several Eigenmodes solutions of a local problem solved by MINOS on each sub-domain are taken as basis functions used for the resolution of the global problem on the whole domain. The second approach is a modified iterative Schwarz algorithm based on non-overlapping domain decomposition with Robin interface conditions. At each iteration, the problem is solved on each sub domain by MINOS with the interface conditions deduced from the solutions on the adjacent sub-domains at the previous iteration. The iterations allow the simultaneous convergence of the domain decomposition and the eigenvalue problem. We demonstrate the accuracy and the efficiency in parallel of these two methods with numerical results for the diffusion model on realistic 2- and 3-dimensional cores. (author)
A new diffusion nodal method based on analytic basis function expansion
International Nuclear Information System (INIS)
Noh, J.M.; Cho, N.Z.
1993-01-01
The transverse integration procedure commonly used in most advanced nodal methods results in some limitations. The first is that the transverse leakage term that appears in the transverse integration procedure must be appropriately approximated. In most advanced nodal methods, this term is expanded in a quadratic polynomial. The second arises when reconstructing the pinwise flux distribution within a node. The available one-dimensional flux shapes from nodal calculation in each spatial direction cannot be used directly in the flux reconstruction. Finally, the transverse leakage defined for a hexagonal node becomes so complicated as not to be easily handled and contains nonphysical singular terms. In this paper, a new nodal method called the analytic function expansion nodal (AFEN) method is described for both the rectangular geometry and the hexagonal geometry in order to overcome these limitations. This method does not solve the transverse-integrated one-dimensional diffusion equations but instead solves directly the original multidimensional diffusion equation within a node. This is a accomplished by expanding the solution (or the intranodal homogeneous flux distribution) in terms of nonseparable analytic basis functions satisfying the diffusion equation at any point in the node
Tchitchekova, Deyana S.; Morthomas, Julien; Ribeiro, Fabienne; Ducher, Roland; Perez, Michel
2014-07-01
A novel method for accurate and efficient evaluation of the change in energy barriers for carbon diffusion in ferrite under heterogeneous stress is introduced. This method, called Linear Combination of Stress States, is based on the knowledge of the effects of simple stresses (uniaxial or shear) on these diffusion barriers. Then, it is assumed that the change in energy barriers under a complex stress can be expressed as a linear combination of these already known simple stress effects. The modifications of energy barriers by either uniaxial traction/compression and shear stress are determined by means of atomistic simulations with the Climbing Image-Nudge Elastic Band method and are stored as a set of functions. The results of this method are compared to the predictions of anisotropic elasticity theory. It is shown that, linear anisotropic elasticity fails to predict the correct energy barrier variation with stress (especially with shear stress) whereas the proposed method provides correct energy barrier variation for stresses up to ˜3 GPa. This study provides a basis for the development of multiscale models of diffusion under non-uniform stress.
Splitting Method for Solving the Coarse-Mesh Discretized Low-Order Quasi-Diffusion Equations
International Nuclear Information System (INIS)
Hiruta, Hikaru; Anistratov, Dmitriy Y.; Adams, Marvin L.
2005-01-01
In this paper, the development is presented of a splitting method that can efficiently solve coarse-mesh discretized low-order quasi-diffusion (LOQD) equations. The LOQD problem can reproduce exactly the transport scalar flux and current. To solve the LOQD equations efficiently, a splitting method is proposed. The presented method splits the LOQD problem into two parts: (a) the D problem that captures a significant part of the transport solution in the central parts of assemblies and can be reduced to a diffusion-type equation and (b) the Q problem that accounts for the complicated behavior of the transport solution near assembly boundaries. Independent coarse-mesh discretizations are applied: the D problem equations are approximated by means of a finite element method, whereas the Q problem equations are discretized using a finite volume method. Numerical results demonstrate the efficiency of the methodology presented. This methodology can be used to modify existing diffusion codes for full-core calculations (which already solve a version of the D problem) to account for transport effects
Ku, Bon Ki; Kulkarni, Pramod
2012-05-01
We compare different approaches to measure surface area of aerosol agglomerates. The objective was to compare field methods, such as mobility and diffusion charging based approaches, with laboratory approach, such as Brunauer, Emmett, Teller (BET) method used for bulk powder samples. To allow intercomparison of various surface area measurements, we defined 'geometric surface area' of agglomerates (assuming agglomerates are made up of ideal spheres), and compared various surface area measurements to the geometric surface area. Four different approaches for measuring surface area of agglomerate particles in the size range of 60-350 nm were compared using (i) diffusion charging-based sensors from three different manufacturers, (ii) mobility diameter of an agglomerate, (iii) mobility diameter of an agglomerate assuming a linear chain morphology with uniform primary particle size, and (iv) surface area estimation based on tandem mobility-mass measurement and microscopy. Our results indicate that the tandem mobility-mass measurement, which can be applied directly to airborne particles unlike the BET method, agrees well with the BET method. It was also shown that the three diffusion charging-based surface area measurements of silver agglomerates were similar within a factor of 2 and were lower than those obtained from the tandem mobility-mass and microscopy method by a factor of 3-10 in the size range studied. Surface area estimated using the mobility diameter depended on the structure or morphology of the agglomerate with significant underestimation at high fractal dimensions approaching 3.
International Nuclear Information System (INIS)
Tchitchekova, Deyana S.; Morthomas, Julien; Perez, Michel; Ribeiro, Fabienne; Ducher, Roland
2014-01-01
A novel method for accurate and efficient evaluation of the change in energy barriers for carbon diffusion in ferrite under heterogeneous stress is introduced. This method, called Linear Combination of Stress States, is based on the knowledge of the effects of simple stresses (uniaxial or shear) on these diffusion barriers. Then, it is assumed that the change in energy barriers under a complex stress can be expressed as a linear combination of these already known simple stress effects. The modifications of energy barriers by either uniaxial traction/compression and shear stress are determined by means of atomistic simulations with the Climbing Image-Nudge Elastic Band method and are stored as a set of functions. The results of this method are compared to the predictions of anisotropic elasticity theory. It is shown that, linear anisotropic elasticity fails to predict the correct energy barrier variation with stress (especially with shear stress) whereas the proposed method provides correct energy barrier variation for stresses up to ∼3 GPa. This study provides a basis for the development of multiscale models of diffusion under non-uniform stress
Energy Technology Data Exchange (ETDEWEB)
Tchitchekova, Deyana S. [IRSN, PSN, SEMIA, LPTM, Saint-Paul-Lez-Durance (France); Univ. Lyon, INSA Lyon, MATEIS, UMR CNRS 5510, Villeurbanne (France); Morthomas, Julien; Perez, Michel [Univ. Lyon, INSA Lyon, MATEIS, UMR CNRS 5510, Villeurbanne (France); Ribeiro, Fabienne [IRSN, PSN, SEMIA, LPTM, Saint-Paul-Lez-Durance (France); Ducher, Roland [IRSN, PSN, SAG, LETR, Saint-Paul-Lez-Durance (France)
2014-07-21
A novel method for accurate and efficient evaluation of the change in energy barriers for carbon diffusion in ferrite under heterogeneous stress is introduced. This method, called Linear Combination of Stress States, is based on the knowledge of the effects of simple stresses (uniaxial or shear) on these diffusion barriers. Then, it is assumed that the change in energy barriers under a complex stress can be expressed as a linear combination of these already known simple stress effects. The modifications of energy barriers by either uniaxial traction/compression and shear stress are determined by means of atomistic simulations with the Climbing Image-Nudge Elastic Band method and are stored as a set of functions. The results of this method are compared to the predictions of anisotropic elasticity theory. It is shown that, linear anisotropic elasticity fails to predict the correct energy barrier variation with stress (especially with shear stress) whereas the proposed method provides correct energy barrier variation for stresses up to ∼3 GPa. This study provides a basis for the development of multiscale models of diffusion under non-uniform stress.
Directory of Open Access Journals (Sweden)
Hong Ngoc Thuy Pham
2015-12-01
Full Text Available Helicteres hirsuta Lour. (H. hirsuta L. is widely distributed in southeast Asian countries and has been used traditionally as a medicinal plant. However, optimal conditions for preparation of dried materials for further processing and suitable solvents for the extraction of bioactive compounds have not been investigated. The objective of this study was to evaluate the effects of different extraction solvents and different drying conditions on the physicochemical properties and antioxidant capacity of the H. hirsuta L. leaves. The results showed that both extraction solvents and drying conditions had a significant impact on physicochemical and antioxidant properties of H. hirsuta L. leaves. Among the five solvents investigated, water could extract the highest level of solid content and phenolic compounds, whereas methanol was more effective for obtaining flavonoids and saponins than other solvents. The leaves dried under either hot-air drying at 80 °C (HAD80, or vacuum drying at 50 °C (VD50 yielded the highest amount of total phenolic compounds (7.77 and 8.33 mg GAE/g, respectively and total flavonoid content (5.79 and 4.62 mg CE/g, respectively, and possessed the strongest antioxidant power, while leaves dried using infrared drying at 30 °C had the lowest levels of bioactive compounds. Phenolic compounds including flavonoids had a strong correlation with antioxidant capacity. Therefore, HAD80 and VD50 are recommended for the preparation of dried H. hirsuta L. leaves. Water and methanol are suggested solvents to be used for extraction of phenolic compounds and saponins from H. hirsuta L. leaves for the potential application in the nutraceutical and pharmaceutical industries.
Energy Technology Data Exchange (ETDEWEB)
Hsu, Po Jen; Lai, S. K., E-mail: sklai@coll.phy.ncu.edu.tw [Complex Liquids Laboratory, Department of Physics, National Central University, Chungli 320, Taiwan and Molecular Science and Technology Program, Taiwan International Graduate Program, Academia Sinica, Taipei 115, Taiwan (China); Rapallo, Arnaldo [Istituto per lo Studio delle Macromolecole (ISMAC) Consiglio Nazionale delle Ricerche (CNR), via E. Bassini 15, C.A.P 20133 Milano (Italy)
2014-03-14
solvent, we performed in this work the classical molecular dynamics simulation on a realistic model solution with the peptide embedded in an explicit water environment, and calculated its dynamic properties both as an outcome of the simulations, and by the diffusion theory in reduced statistical-mechanical approach within HBA on the premise that the mode-coupling approach to the diffusion theory can give both the long-range and local dynamics starting from equilibrium averages which were obtained from detailed atomistic simulations.
International Nuclear Information System (INIS)
Hsu, Po Jen; Lai, S. K.; Rapallo, Arnaldo
2014-01-01
solvent, we performed in this work the classical molecular dynamics simulation on a realistic model solution with the peptide embedded in an explicit water environment, and calculated its dynamic properties both as an outcome of the simulations, and by the diffusion theory in reduced statistical-mechanical approach within HBA on the premise that the mode-coupling approach to the diffusion theory can give both the long-range and local dynamics starting from equilibrium averages which were obtained from detailed atomistic simulations
Energy Technology Data Exchange (ETDEWEB)
Holden, Helge; Karlsen, Kenneth H.; Lie, Knut-Andreas
1999-10-01
We present and analyze a numerical method for the solution of a class of scalar, multi-dimensional, nonlinear degenerate convection-diffusion equations. The method is based on operator splitting to separate the convective and the diffusive terms in the governing equation. The nonlinear, convective part is solved using front tracking and dimensional splitting, while the nonlinear diffusion equation is solved by a suitable difference scheme. We verify L{sup 1} compactness of the corresponding set of approximate solutions and derive precise entropy estimates. In particular, these results allow us to pass to the limit in our approximations and recover an entropy solution of the problem in question. The theory presented covers a large class of equations. Important subclasses are hyperbolic conservation laws, porous medium type equations, two-phase reservoir flow equations, and strongly degenerate equations coming from the recent theory of sedimentation-consolidation processes. A thorough numerical investigation of the method analyzed in this paper (and similar methods) is presented in a companion paper. (author)
Modeling of three-dimensional diffusible resistors with the one-dimensional tube multiplexing method
International Nuclear Information System (INIS)
Gillet, Jean-Numa; Degorce, Jean-Yves; Meunier, Michel
2009-01-01
Electronic-behavior modeling of three-dimensional (3D) p + -π-p + and n + -ν-n + semiconducting diffusible devices with highly accurate resistances for the design of analog resistors, which are compatible with the CMOS (complementary-metal-oxide-semiconductor) technologies, is performed in three dimensions with the fast tube multiplexing method (TMM). The current–voltage (I–V) curve of a silicon device is usually computed with traditional device simulators of technology computer-aided design (TCAD) based on the finite-element method (FEM). However, for the design of 3D p + -π-p + and n + -ν-n + diffusible resistors, they show a high computational cost and convergence that may fail with fully non-separable 3D dopant concentration profiles as observed in many diffusible resistors resulting from laser trimming. These problems are avoided with the proposed TMM, which divides the 3D resistor into one-dimensional (1D) thin tubes with longitudinal axes following the main orientation of the average electrical field in the tubes. The I–V curve is rapidly obtained for a device with a realistic 3D dopant profile, since a system of three first-order ordinary differential equations has to be solved for each 1D multiplexed tube with the TMM instead of three second-order partial differential equations in the traditional TCADs. Simulations with the TMM are successfully compared to experimental results from silicon-based 3D resistors fabricated by laser-induced dopant diffusion in the gaps of MOSFETs (metal-oxide-semiconductor field-effect transistors) without initial gate. Using thin tubes with other shapes than parallelepipeds as ring segments with toroidal lateral surfaces, the TMM can be generalized to electronic devices with other types of 3D diffusible microstructures
Measurement of the thermal diffusivity on ceramics and metals using the laser flash method
International Nuclear Information System (INIS)
Blumm, J.; Sauseng, B.
2001-01-01
Full Text: In the past few decades measurement of the thermophysical properties such as thermal expansion, specific heat, thermal diffusivity or thermal conductivity has become increasingly important for industrial applications. One example is the optimization of the heat transfer in industrial assemblies used for automotive or space applications. The thermal diffusivity and thermal conductivity of all components exposed to high and/or sub-ambient temperatures or large temperature gradients should be accurately known. Another well known example is the characterization of materials such as graphite used in nuclear reactors. Furthermore, analysis of solid and liquid metals is of paramount importance for the simulation of casting processes using finite element software programs. Thermal barrier coatings (zirconia) are used more and more often for high-temperature turbine blades. Reducing the thermal conductivity and the heat transfer through such coatings usually allows higher working temperatures and therefore higher efficiency of the gas turbine. These examples clearly demonstrate the need of instrumentation for the accurate measurement of the required thermophysical properties. The laser flash method has been developed to become one of the most commonly used techniques for the measurement of the thermal diffusivity of various kinds of solids and liquids. Easy sample preparation, small sample dimensions, fast measurement times and high accuracy are only some of the advantages of this non-destructive measurement technique. In addition, temperature dependent measurements can easily be realized. Since the development of the method by Parker et al. new routines for processing of the raw data have been established. Analytical mathematical descriptions were found to compensate for heat loss and finite pulse effects. Using modern personal computers and non-linear regression routines, mathematical models can be used to fit the raw data, yielding improved results for thermal
International Nuclear Information System (INIS)
Schneider, D.
2001-01-01
The nodal method Minos has been developed to offer a powerful method for the calculation of nuclear reactor cores in rectangular geometry. This method solves the mixed dual form of the diffusion equation and, also of the simplified P N approximation. The discretization is based on Raviart-Thomas' mixed dual finite elements and the iterative algorithm is an alternating direction method, which uses the current as unknown. The subject of this work is to adapt this method to hexagonal geometry. The guiding idea is to construct and test different methods based on the division of a hexagon into trapeze or rhombi with appropriate mapping of these quadrilaterals onto squares in order to take into advantage what is already available in the Minos solver. The document begins with a review of the neutron diffusion equation. Then we discuss its mixed dual variational formulation from a functional as well as from a numerical point of view. We study conformal and bilinear mappings for the two possible meshing of the hexagon. Thus, four different methods are proposed and are completely described in this work. Because of theoretical and numerical difficulties, a particular treatment has been necessary for methods based on the conformal mapping. Finally, numerical results are presented for a hexagonal benchmark to validate and compare the four methods with respect to pre-defined criteria. (authors)
Iterative Two- and One-Dimensional Methods for Three-Dimensional Neutron Diffusion Calculations
International Nuclear Information System (INIS)
Lee, Hyun Chul; Lee, Deokjung; Downar, Thomas J.
2005-01-01
Two methods are proposed for solving the three-dimensional neutron diffusion equation by iterating between solutions of the two-dimensional (2-D) radial and one-dimensional (1-D) axial solutions. In the first method, the 2-D/1-D equations are coupled using a current correction factor (CCF) with the average fluxes of the lower and upper planes and the axial net currents at the plane interfaces. In the second method, an analytic expression for the axial net currents at the interface of the planes is used for planar coupling. A comparison of the new methods is made with two previously proposed methods, which use interface net currents and partial currents for planar coupling. A Fourier convergence analysis of the four methods was performed, and results indicate that the two new methods have at least three advantages over the previous methods. First, the new methods are unconditionally stable, whereas the net current method diverges for small axial mesh size. Second, the new methods provide better convergence performance than the other methods in the range of practical mesh sizes. Third, the spectral radii of the new methods asymptotically approach zero as the mesh size increases, while the spectral radius of the partial current method approaches a nonzero value as the mesh size increases. Of the two new methods proposed here, the analytic method provides a smaller spectral radius than the CCF method, but the CCF method has several advantages over the analytic method in practical applications
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.
Energy Technology Data Exchange (ETDEWEB)
Accary, A [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires; Centre d' Etudes de Chimie Metallurgique du CNRS (France)
1959-07-01
Diffusion in {alpha} brasses has been investigated using methods involving the evaporation and the condensation of zinc. Having shown that at sufficiently high temperatures intergranular diffusion has no effect, it was then proved that the rate of evaporation or of condensation can only be defined if the mechanical treatment of the test piece before diffusion, the direction of the diffusion and the nature of the impurities present are also defined. The coefficient of diffusion D is then given by the equation D ({pi}/4t){rho}{sup 2}{sub 0} where t is the duration of the diffusion; {rho}{sub 0} is the extrapolated value of {rho} = ({delta}m)/({delta}C) for a zero value of the variation of concentration ({delta}m in is the change in weight of the test piece per unit surface; {delta}C is the difference between the concentration at the surface and the initial concentration of the test piece). This method has been used to study the effect of the direction of the diffusion on the coefficient of diffusion. The coefficient for diffusion which decreases the concentration of zinc is 5 times greater than that for diffusion which increases the quantity of zinc in the metal; an interpretation of this phenomena based on the mechanism of diffusion vacancies in the structure has been proposed. By means of micrographic investigation and by weighing it has been shown that the presence of certain impurities, such as phosphorous, arsenic, antimony, silicon, and aluminium can result in a marked increase of the rate of diffusion: the effect of these impurities on the coefficient of diffusion has been related to their valency and atomic weight. (author) [French] La diffusion dans les laitons {alpha} a ete etudiee au moyen des methodes d'evaporation et de condensafion du zinc. Apres avoir montre qu'aux temperatures suffisamment elevees, la diffusion intergranulaire ne jouait aucun role, l'auteur a prouve que la vitesse d'evaporation ou de condensation n'est definie que dans la mesure ou
Accuracy analysis of the thermal diffusivity measurement of molten salts by stepwise heating method
International Nuclear Information System (INIS)
Kato, Yoshio; Furukawa, Kazuo
1976-11-01
The stepwise heating method for measuring thermal diffusivity of molten salts is based on the electrical heating of a thin metal plate as a plane heat source in the molten salt. In this method, the following estimations on error are of importance: (1) thickness effect of the metal plate, (2) effective length between the plate and a temperature measuring point and (3) effect of the noise on the temperature rise signal. In this report, a measuring apparatus is proposed and measuring conditions are suggested on the basis of error estimations. The measurements for distilled water and glycerine were made first to test the performance; the results agreed well with standard values. The thermal diffusivities of molten NaNO 3 at 320-380 0 C and of molten Li 2 BeF 4 at 470-700 0 C were measured. (auth.)
Cu diffusion as an alternative method for nanopatterned CuTCNQ film growth
International Nuclear Information System (INIS)
Capitán, M J; Álvarez, J; Miranda, R; Navío, C
2016-01-01
In this paper we show by means of ‘in situ’ x-ray diffraction studies that CuTCNQ formation from Cu(solid)–TCNQ(solid tetracyanoquinodimethane) goes through Cu diffusion at room temperature. The film quality depends on the TCNQ evaporation rate. At low evaporation rate we get a single phase-I CuTCNQ film very well crystallized and well oriented. The film has a CuTCNQ(0 2 0) orientation. The film is formed by CuTCNQ nanorods of a very homogeneous size. The film homogeneity has also been seen by atomic force microscopy (AFM). The electronic properties of the film have been measured by x-ray photoelectron spectroscopy (XPS) and ultra-violet photoelectron spectroscopy (UPS). Thus, the Cu-diffusion method has arisen as a very simple, clean and efficient method to grow localized CuTCNQ nanorods on Cu, opening up new insights for technological applications. (paper)
Energy Technology Data Exchange (ETDEWEB)
Zanette, Rodrigo; Petersen, Caudio Zen [Univ. Federal de Pelotas, Capao do Leao (Brazil). Programa de Pos Graduacao em Modelagem Matematica; Schramm, Marcello [Univ. Federal de Pelotas (Brazil). Centro de Engenharias; Zabadal, Jorge Rodolfo [Univ. Federal do Rio Grande do Sul, Tramandai (Brazil)
2017-05-15
In this paper a solution for the one-dimensional steady state Multilayer Multigroup Neutron Diffusion Equation in cartesian geometry by Fictitious Borders Power Method and a perturbative analysis of this solution is presented. For each new iteration of the power method, the neutron flux is reconstructed by polynomial interpolation, so that it always remains in a standard form. However when the domain is long, an almost singular matrix arises in the interpolation process. To eliminate this singularity the domain segmented in R regions, called fictitious regions. The last step is to solve the neutron diffusion equation for each fictitious region in analytical form locally. The results are compared with results present in the literature. In order to analyze the sensitivity of the solution, a perturbation in the nuclear parameters is inserted to determine how a perturbation interferes in numerical results of the solution.
Entropy methods for reaction-diffusion equations: slowly growing a-priori bounds
Desvillettes, Laurent; Fellner, Klemens
2008-01-01
In the continuation of [Desvillettes, L., Fellner, K.: Exponential Decay toward Equilibrium via Entropy Methods for Reaction-Diffusion Equations. J. Math. Anal. Appl. 319 (2006), no. 1, 157-176], we study reversible reaction-diffusion equations via entropy methods (based on the free energy functional) for a 1D system of four species. We improve the existing theory by getting 1) almost exponential convergence in L1 to the steady state via a precise entropy-entropy dissipation estimate, 2) an explicit global L∞ bound via interpolation of a polynomially growing H1 bound with the almost exponential L1 convergence, and 3), finally, explicit exponential convergence to the steady state in all Sobolev norms.
International Nuclear Information System (INIS)
Tsapalov, Andrey; Gulabyants, Loren; Livshits, Mihail; Kovler, Konstantin
2014-01-01
The mathematical apparatus and the experimental installation for the rapid determination of radon diffusion coefficient in various materials are developed. The single test lasts not longer than 18 h and allows testing numerous materials, such as gaseous and liquid media, as well as soil, concrete and radon-proof membranes, in which diffusion coefficient of radon may vary in an extremely wide range, from 1·10 −12 to 5·10 −5 m 2 /s. The uncertainty of radon diffusion coefficient estimation depends on the permeability of the sample and varies from about 5% (for the most permeable materials) to 40% (for less permeable materials, such as radon-proof membranes). - Highlights: • The new method and installation for determination of radon diffusion coefficient D are developed. • The measured D-values vary in an extremely wide range, from 5×10 -5 to 1×10 -12 m 2 /s. • The materials include water, air, soil, building materials and radon-proof membranes. • The duration of the single test does not exceed 18 hours. • The measurement uncertainty varies from 5% (in permeable materials) to 40% (in radon gas barriers)
International Nuclear Information System (INIS)
Ohlsson, Y.; Neretnieks, I.
1998-01-01
Traditional laboratory diffusion experiments in rock material are time consuming, and quite small samples are generally used. Electrical conductivity measurements, on the other hand, provide a fast means for examining transport properties in rock and allow measurements on larger samples as well. Laboratory measurements using electrical conductivity give results that compare well to those from traditional diffusion experiments. The measurement of the electrical resistivity in the rock surrounding a borehole is a standard method for the detection of water conducting fractures. If these data could be correlated to matrix diffusion properties, in-situ diffusion data from large areas could be obtained. This would be valuable because it would make it possible to obtain data very early in future investigations of potentially suitable sites for a repository. This study compares laboratory electrical conductivity measurements with in-situ resistivity measurements from a borehole at Aespoe. The laboratory samples consist mainly of Aespoe diorite and fine-grained granite and the rock surrounding the borehole of Aespoe diorite, Smaaland granite and fine-grained granite. The comparison shows good agreement between laboratory measurements and in-situ data
A fractional spline collocation-Galerkin method for the time-fractional diffusion equation
Directory of Open Access Journals (Sweden)
Pezza L.
2018-03-01
Full Text Available The aim of this paper is to numerically solve a diffusion differential problem having time derivative of fractional order. To this end we propose a collocation-Galerkin method that uses the fractional splines as approximating functions. The main advantage is in that the derivatives of integer and fractional order of the fractional splines can be expressed in a closed form that involves just the generalized finite difference operator. This allows us to construct an accurate and efficient numerical method. Several numerical tests showing the effectiveness of the proposed method are presented.
International Nuclear Information System (INIS)
Nowak, P.F.
1993-01-01
A grey diffusion acceleration method is presented and is shown by Fourier analysis and test calculations to be effective in accelerating radiative transfer calculations. The spectral radius is bounded by 0.9 for the continuous equations, but is significantly smaller for the discretized equations, especially in the optically thick regimes characteristic to radiation transport problems. The GDA method is more efficient than the multigroup DSA method because its slightly higher iteration count is more than offset by the much lower cost per iteration. A wide range of test calculations confirm the efficiency of GDA compared to multifrequency DSA. (orig.)
Two-Dimensional Space-Time Dependent Multi-group Diffusion Equation with SLOR Method
International Nuclear Information System (INIS)
Yulianti, Y.; Su'ud, Z.; Waris, A.; Khotimah, S. N.
2010-01-01
The research of two-dimensional space-time diffusion equations with SLOR (Successive-Line Over Relaxation) has been done. SLOR method is chosen because this method is one of iterative methods that does not required to defined whole element matrix. The research is divided in two cases, homogeneous case and heterogeneous case. Homogeneous case has been inserted by step reactivity. Heterogeneous case has been inserted by step reactivity and ramp reactivity. In general, the results of simulations are agreement, even in some points there are differences.
Directory of Open Access Journals (Sweden)
S. Das
2013-12-01
Full Text Available In this article, optimal homotopy-analysis method is used to obtain approximate analytic solution of the time-fractional diffusion equation with a given initial condition. The fractional derivatives are considered in the Caputo sense. Unlike usual Homotopy analysis method, this method contains at the most three convergence control parameters which describe the faster convergence of the solution. Effects of parameters on the convergence of the approximate series solution by minimizing the averaged residual error with the proper choices of parameters are calculated numerically and presented through graphs and tables for different particular cases.
Energy Technology Data Exchange (ETDEWEB)
Tomasevic, Dj; Altiparmarkov, D [Institut za Nuklearne Nauke Boris Kidric, Belgrade (Yugoslavia)
1988-07-01
A variational nodal diffusion method with accurate treatment of transverse leakage shape is developed and presented in this paper. Using Legendre expansion in transverse coordinates higher order quasi-one-dimensional nodal equations are formulated. Numerical solution has been carried out using analytical solutions in alternating directions assuming Legendre expansion of the RHS term. The method has been tested against 2D and 3D IAEA benchmark problem, as well as 2D CANDU benchmark problem. The results are highly accurate. The first order approximation yields to the same order of accuracy as the standard nodal methods with quadratic leakage approximation, while the second order reaches reference solution. (author)
Mueller-Klieser, W.
1984-01-01
A method has been developed for the quantitative evaluation of oxygen tension (PO2) distributions in multicellular spheroids measured with O2-sensitive microelectrodes. The experimental data showed that multicellular tumor spheroids in stirred growth media were characterized by a diffusion-depleted zone surrounding the spheroids. This zone was elicited by an unstirred layer of medium next to the spheroid leading to a continuous decrease in the PO2 values from the bulk medium towards the spher...
Cytotoxicity of ferrite particles by MTT and agar diffusion methods for hyperthermic application
International Nuclear Information System (INIS)
Kim, Dong-Hyun; Lee, Se-Ho; Kim, Kyoung-Nam; Kim, Kwang-Mahn; Shim, In-Bo; Lee, Yong-Keun
2005-01-01
We investigated the cytotoxicity of the prepared various ferrites (Fe-, Li-, Ni/Zn/Cu-, Ba-, Sr-, Co-, Co/Ni-ferrites) using MTT assay as well as agar diffusion method. Their cytotoxicity was compared with that of alginate-encapsulated ferrites. In the MTT assay, Fe 3 O 4 and SrFe 12 O 19 ferrite showed the highest cell viability of 90%. Alginate-encapsulated Ba-ferrite was ranked mildly cytotoxic, whereas their ferrite particles were ranked cytotoxic
Energy Technology Data Exchange (ETDEWEB)
Can, Ahmet [Department of Mechanical Engineering, University of Trakya, 22030 Edirne (Turkey)
2007-02-15
This paper presents an analytical method, which determines the moisture diffusion coefficients for the natural and forced convection hot air drying of pumpkin seeds and their temperature dependence. In order to obtain scientific data, the pumpkin seed drying process was investigated under both natural and forced hot air convection regimes. This paper presents the experimental results in which the drying air was heated by solar energy. (author)
The Galerkin Finite Element Method for A Multi-term Time-Fractional Diffusion equation
Jin, Bangti; Lazarov, Raytcho; Liu, Yikan; Zhou, Zhi
2014-01-01
We consider the initial/boundary value problem for a diffusion equation involving multiple time-fractional derivatives on a bounded convex polyhedral domain. We analyze a space semidiscrete scheme based on the standard Galerkin finite element method using continuous piecewise linear functions. Nearly optimal error estimates for both cases of initial data and inhomogeneous term are derived, which cover both smooth and nonsmooth data. Further we develop a fully discrete scheme based on a finite...
Deng, Yao; Zhang, Mengjiao; Chen, Xianchun; Pu, Ximing; Liao, Xiaoming; Huang, Zhongbing; Yin, Guangfu
2017-08-01
Desirable scaffolds for tissue engineering should be biodegradable carriers to supply suitable microenvironments mimicked the extracellular matrices for desired cellular interactions and to provide supports for the formation of new tissues. In this work, a kind of slightly soluble bioactive ceramic akermanite (AKT) powders were aboratively selected and introduced in the PLGA matrix, a novel l-lactide modified AKT/poly (lactic- co -glycolic acid) (m-AKT/PLGA) composite scaffold was fabricated via a solvent casting-particulate leaching method improved by solvent self-proliferating process. The effects of m-AKT contents on properties of composite scaffolds and on MC3T3-E1 cellular behaviors in vitro have been primarily investigated. The fabricated scaffolds exhibited three-dimensional porous networks, in which homogenously distributed cavities in size of 300-400 μm were interconnected by some smaller holes in a size of 100-200 μm. Meanwhile, the mechanical structure of scaffolds was reinforced by the introduction of m-AKT. Moreover, alkaline ionic products released by m-AKT could neutralize the acidic degradation products of PLGA, and the apatite-mineralization ability of scaffolds could be largely improved. More valuably, significant promotions on adhesion, proliferation, and differentiation of MC3T3-E1 have been observed, which implied the calcium, magnesium and especially silidous ions released sustainably from composite scaffolds could regulate the behaviors of osteogenesis-related cells.
A method for the determination of gas diffusion coefficients in undisturbed Boom Clay
International Nuclear Information System (INIS)
Jacops, E.; Volckaert, G.; Maes, N.; Weetjens, E.; Maes, T.; Vandervoort, F.
2010-01-01
Document available in extended abstract form only. The main mechanisms by which gas will be generated in deep geological repositories are: anaerobic corrosion of metals in wastes and packaging; radiolysis of water and organic materials in the packages, and microbial degradation of various organic wastes. Corrosion and radiolysis yield mainly hydrogen while microbial degradation leads to methane and carbon dioxide. The gas generated in the near field of a geological repository in clay will dissolve in the ground water and be transported away from the repository by diffusion as dissolved species. However if the gas generation rate is larger than the diffusive flux, the pore water will get over-saturated and a free gas phase will be formed. This will lead to a gas pressure build-up and finally to an advective gas flux. The latter might influence the performance of the repository. Therefore it is important to assess whether or not gas production rates can exceed the capacity of the near field to store and dissipate these gases by dissolution and diffusion only. The current available gas diffusion parameters for hydrogen in Boom Clay, obtained from the MEGAS project, suffer from an uncertainty of 1 to 2 orders of magnitude. Sensitivity calculations performed by Weetjens et al. (2006) for the disposal of vitrified high-level waste showed that with this uncertainty on the diffusion coefficient, the formation of a free gas phase cannot be excluded. Furthermore, recent re-evaluations of the MEGAS experiments by Krooss (2008) and Aertsens (2008) showed that the applied technique does not allow precise determination of the diffusion coefficient. Therefore a new method was developed to determine more precisely the gas diffusion coefficient for dissolved gases (especially dissolved hydrogen) in Boom Clay. This should allow for a more realistic assessment of the gas flux evolution of a repository as function of the estimated gas generation rates. The basic idea is to perform a
An On-Line Method for Thermal Diffusivity Detection of Thin Films Using Infrared Video
Directory of Open Access Journals (Sweden)
Dong Huilong
2016-03-01
Full Text Available A novel method for thermal diffusivity evolution of thin-film materials with pulsed Gaussian beam and infrared video is reported. Compared with common pulse methods performed in specialized labs, the proposed method implements a rapid on-line measurement without producing the off-centre detection error. Through mathematical deduction of the original heat conduction model, it is discovered that the area s, which is encircled by the maximum temperature curve rTMAX(θ, increases linearly over elapsed time. The thermal diffusivity is acquired from the growth rate of the area s. In this study, the off-centre detection error is avoided by performing the distance regularized level set evolution formulation. The area s was extracted from the binary images of temperature variation rate, without inducing errors from determination of the heat source centre. Thermal diffusivities of three materials, 304 stainless steel, titanium, and zirconium have been measured with the established on-line detection system, and the measurement errors are: −2.26%, −1.07%, and 1.61% respectively.
Contribution to an effective design method for stationary reaction-diffusion patterns
Energy Technology Data Exchange (ETDEWEB)
Szalai, István; Horváth, Judit [Laboratory of Nonlinear Chemical Dynamics, Institute of Chemistry, Eötvös Loránd University, P.O. Box 32, H-1518 Budapest 112 (Hungary); De Kepper, Patrick [Centre de Recherche Paul Pascal, CNRS, University of Bordeaux, 115, Avenue Schweitzer, F-33600 Pessac (France)
2015-06-15
The British mathematician Alan Turing predicted, in his seminal 1952 publication, that stationary reaction-diffusion patterns could spontaneously develop in reacting chemical or biochemical solutions. The first two clear experimental demonstrations of such a phenomenon were not made before the early 1990s when the design of new chemical oscillatory reactions and appropriate open spatial chemical reactors had been invented. Yet, the number of pattern producing reactions had not grown until 2009 when we developed an operational design method, which takes into account the feeding conditions and other specificities of real open spatial reactors. Since then, on the basis of this method, five additional reactions were shown to produce stationary reaction-diffusion patterns. To gain a clearer view on where our methodical approach on the patterning capacity of a reaction stands, numerical studies in conditions that mimic true open spatial reactors were made. In these numerical experiments, we explored the patterning capacity of Rabai's model for pH driven Landolt type reactions as a function of experimentally attainable parameters that control the main time and length scales. Because of the straightforward reversible binding of protons to carboxylate carrying polymer chains, this class of reaction is at the base of the chemistry leading to most of the stationary reaction-diffusion patterns presently observed. We compare our model predictions with experimental observations and comment on agreements and differences.
Contribution to an effective design method for stationary reaction-diffusion patterns
International Nuclear Information System (INIS)
Szalai, István; Horváth, Judit; De Kepper, Patrick
2015-01-01
The British mathematician Alan Turing predicted, in his seminal 1952 publication, that stationary reaction-diffusion patterns could spontaneously develop in reacting chemical or biochemical solutions. The first two clear experimental demonstrations of such a phenomenon were not made before the early 1990s when the design of new chemical oscillatory reactions and appropriate open spatial chemical reactors had been invented. Yet, the number of pattern producing reactions had not grown until 2009 when we developed an operational design method, which takes into account the feeding conditions and other specificities of real open spatial reactors. Since then, on the basis of this method, five additional reactions were shown to produce stationary reaction-diffusion patterns. To gain a clearer view on where our methodical approach on the patterning capacity of a reaction stands, numerical studies in conditions that mimic true open spatial reactors were made. In these numerical experiments, we explored the patterning capacity of Rabai's model for pH driven Landolt type reactions as a function of experimentally attainable parameters that control the main time and length scales. Because of the straightforward reversible binding of protons to carboxylate carrying polymer chains, this class of reaction is at the base of the chemistry leading to most of the stationary reaction-diffusion patterns presently observed. We compare our model predictions with experimental observations and comment on agreements and differences
Directory of Open Access Journals (Sweden)
Kravtsenyuk Olga V
2007-01-01
Full Text Available The possibility of improving the spatial resolution of diffuse optical tomograms reconstructed by the photon average trajectories (PAT method is substantiated. The PAT method recently presented by us is based on a concept of an average statistical trajectory for transfer of light energy, the photon average trajectory (PAT. The inverse problem of diffuse optical tomography is reduced to a solution of an integral equation with integration along a conditional PAT. As a result, the conventional algorithms of projection computed tomography can be used for fast reconstruction of diffuse optical images. The shortcoming of the PAT method is that it reconstructs the images blurred due to averaging over spatial distributions of photons which form the signal measured by the receiver. To improve the resolution, we apply a spatially variant blur model based on an interpolation of the spatially invariant point spread functions simulated for the different small subregions of the image domain. Two iterative algorithms for solving a system of linear algebraic equations, the conjugate gradient algorithm for least squares problem and the modified residual norm steepest descent algorithm, are used for deblurring. It is shown that a gain in spatial resolution can be obtained.
Directory of Open Access Journals (Sweden)
Vladimir V. Lyubimov
2007-01-01
Full Text Available The possibility of improving the spatial resolution of diffuse optical tomograms reconstructed by the photon average trajectories (PAT method is substantiated. The PAT method recently presented by us is based on a concept of an average statistical trajectory for transfer of light energy, the photon average trajectory (PAT. The inverse problem of diffuse optical tomography is reduced to a solution of an integral equation with integration along a conditional PAT. As a result, the conventional algorithms of projection computed tomography can be used for fast reconstruction of diffuse optical images. The shortcoming of the PAT method is that it reconstructs the images blurred due to averaging over spatial distributions of photons which form the signal measured by the receiver. To improve the resolution, we apply a spatially variant blur model based on an interpolation of the spatially invariant point spread functions simulated for the different small subregions of the image domain. Two iterative algorithms for solving a system of linear algebraic equations, the conjugate gradient algorithm for least squares problem and the modified residual norm steepest descent algorithm, are used for deblurring. It is shown that a 27% gain in spatial resolution can be obtained.
Song, Yun S; Steinrücken, Matthias
2012-03-01
The transition density function of the Wright-Fisher diffusion describes the evolution of population-wide allele frequencies over time. This function has important practical applications in population genetics, but finding an explicit formula under a general diploid selection model has remained a difficult open problem. In this article, we develop a new computational method to tackle this classic problem. Specifically, our method explicitly finds the eigenvalues and eigenfunctions of the diffusion generator associated with the Wright-Fisher diffusion with recurrent mutation and arbitrary diploid selection, thus allowing one to obtain an accurate spectral representation of the transition density function. Simplicity is one of the appealing features of our approach. Although our derivation involves somewhat advanced mathematical concepts, the resulting algorithm is quite simple and efficient, only involving standard linear algebra. Furthermore, unlike previous approaches based on perturbation, which is applicable only when the population-scaled selection coefficient is small, our method is nonperturbative and is valid for a broad range of parameter values. As a by-product of our work, we obtain the rate of convergence to the stationary distribution under mutation-selection balance.
Coarse-mesh method for multidimensional, mixed-lattice diffusion calculations
International Nuclear Information System (INIS)
Dodds, H.L. Jr.; Honeck, H.C.; Hostetler, D.E.
1977-01-01
A coarse-mesh finite difference method has been developed for multidimensional, mixed-lattice reactor diffusion calculations, both statics and kinetics, in hexagonal geometry. Results obtained with the coarse-mesh (CM) method have been compared with a conventional mesh-centered finite difference method and with experiment. The results of this comparison indicate that the accuracy of the CM method for highly heterogeneous (mixed) lattices using one point per hexagonal mesh element (''hex'') is about the same as the conventional method with six points per hex. Furthermore, the computing costs (i.e., central processor unit time and core storage requirements) of the CM method with one point per hex are about the same as the conventional method with one point per hex
McKee, R.H.; Lammers, J.H.C.M.; Hoogendijk, E.M.G.; Emmen, H.H.; Muijser, H.; Barsotti, D.A.; Owen, D.E.; Kulig, B.M.
2006-01-01
As a preliminary step to evaluating the acute neurobehavioral effects of hydrocarbon solvents and to establish a working model for extrapolating animal test data to humans, joint neurobehavioral/toxicokinetic studies were conducted which involved administering ethanol to rats and volunteers. The
Bucci, Monica; Mandelli, Maria Luisa; Berman, Jeffrey I; Amirbekian, Bagrat; Nguyen, Christopher; Berger, Mitchel S; Henry, Roland G
2013-01-01
sensitivity (79%) as determined from cortical IES compared to deterministic q-ball (50%), probabilistic DTI (36%), and deterministic DTI (10%). The sensitivity using the q-ball algorithm (65%) was significantly higher than using DTI (23%) (p probabilistic algorithms (58%) were more sensitive than deterministic approaches (30%) (p = 0.003). Probabilistic q-ball fiber tracks had the smallest offset to the subcortical stimulation sites. The offsets between diffusion fiber tracks and subcortical IES sites were increased significantly for those cases where the diffusion fiber tracks were visibly thinner than expected. There was perfect concordance between the subcortical IES function (e.g. hand stimulation) and the cortical connection of the nearest diffusion fiber track (e.g. upper extremity cortex). This study highlights the tremendous utility of intraoperative stimulation sites to provide a gold standard from which to evaluate diffusion MRI fiber tracking methods and has provided an object standard for evaluation of different diffusion models and approaches to fiber tracking. The probabilistic q-ball fiber tractography was significantly better than DTI methods in terms of sensitivity and accuracy of the course through the white matter. The commonly used DTI fiber tracking approach was shown to have very poor sensitivity (as low as 10% for deterministic DTI fiber tracking) for delineation of the lateral aspects of the corticospinal tract in our study. Effects of the tumor/edema resulted in significantly larger offsets between the subcortical IES and the preoperative fiber tracks. The provided data show that probabilistic HARDI tractography is the most objective and reproducible analysis but given the small sample and number of stimulation points a generalization about our results should be given with caution. Indeed our results inform the capabilities of preoperative diffusion fiber tracking and indicate that such data should be used carefully when making pre-surgical and
International Nuclear Information System (INIS)
Yasmin, Hasina; Nakata, Yasuhiro; Abe, Osamu; Masutani, Yoshitaka; Ohtomo, Kuni; Aoki, Shigeki; Sato, Noriko; Nemoto, Kiyotaka; Arima, Kunimasa; Furuta, Nobuo; Uno, Masatake; Hirai, Shigeo
2008-01-01
Our aim was to determine diffusion abnormalities in the uncinate fasciculus (UF) in Alzheimer's disease (AD) by diffusion tensor tractography (DTT) using a new method for measuring the core of the tract. We studied 19 patients with AD and 19 age-matched control subjects who underwent MRI using diffusion tensor imaging (DTI). DTT of the UF was generated. The mean diffusivity (MD) and fractional anisotropy (FA) of the core of the tract were measured after voxelized tract shape processing. Student's t-test was used to compare results between patients with AD and controls. Intraobserver correlation tests were also performed. FA was significantly lower (P 0.93 for measured FA and r > 0.92 for measured MD. Our results suggest that FA reflects progression of AD-related histopathological changes in the UF of the white matter and may represent a useful biological index in monitoring AD. Diffusion tensor tract-specific analysis with voxelized tract shape processing to measure the core of the tract may be a sensitive tool for evaluation of diffusion abnormalities of white matter tracts in AD. (orig.)
Understanding Solvent Manipulation of Morphology in Bulk-Heterojunction Organic Solar Cells.
Chen, Yuxia; Zhan, Chuanlang; Yao, Jiannian
2016-10-06
Film morphology greatly influences the performance of bulk-heterojunction (BHJ)-structure-based solar cells. It is known that an interpenetrating bicontinuous network with nanoscale-separated donor and acceptor phases for charge transfer, an ordered molecular packing for exciton diffusion and charge transport, and a vertical compositionally graded structure for charge collection are prerequisites for achieving highly efficient BHJ organic solar cells (OSCs). Therefore, control of the morphology to obtain an ideal structure is a key problem. For this solution-processing BHJ system, the solvent participates fully in film processing. Its involvement is critical in modifying the nanostructure of BHJ films. In this review, we discuss the effects of solvent-related methods on the morphology of BHJ films, including selection of the casting solvent, solvent mixture, solvent vapor annealing, and solvent soaking. On the basis of a discussion on interaction strength and time between solvent and active materials, we believe that the solvent-morphology-performance relationship will be clearer and that solvent selection as a means to manipulate the morphology of BHJ films will be more rational. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
International Nuclear Information System (INIS)
Kim, Kyung-O; Jeong, Hae Sun; Jo, Daeseong
2017-01-01
Highlights: • Employing the Radial Point Interpolation Method (RPIM) in numerical analysis of multi-group neutron-diffusion equation. • Establishing mathematical formation of modified multi-group neutron-diffusion equation by RPIM. • Performing the numerical analysis for 2D critical problem. - Abstract: A mesh-free method is introduced to overcome the drawbacks (e.g., mesh generation and connectivity definition between the meshes) of mesh-based (nodal) methods such as the finite-element method and finite-difference method. In particular, the Point Interpolation Method (PIM) using a radial basis function is employed in the numerical analysis for the multi-group neutron-diffusion equation. The benchmark calculations are performed for the 2D homogeneous and heterogeneous problems, and the Multiquadrics (MQ) and Gaussian (EXP) functions are employed to analyze the effect of the radial basis function on the numerical solution. Additionally, the effect of the dimensionless shape parameter in those functions on the calculation accuracy is evaluated. According to the results, the radial PIM (RPIM) can provide a highly accurate solution for the multiplication eigenvalue and the neutron flux distribution, and the numerical solution with the MQ radial basis function exhibits the stable accuracy with respect to the reference solutions compared with the other solution. The dimensionless shape parameter directly affects the calculation accuracy and computing time. Values between 1.87 and 3.0 for the benchmark problems considered in this study lead to the most accurate solution. The difference between the analytical and numerical results for the neutron flux is significantly increased in the edge of the problem geometry, even though the maximum difference is lower than 4%. This phenomenon seems to arise from the derivative boundary condition at (x,0) and (0,y) positions, and it may be necessary to introduce additional strategy (e.g., the method using fictitious points and
Physics-based preconditioning and the Newton-Krylov method for non-equilibrium radiation diffusion
International Nuclear Information System (INIS)
Mousseau, V.A.; Knoll, D.A.; Rider, W.J.
2000-01-01
An algorithm is presented for the solution of the time dependent reaction-diffusion systems which arise in non-equilibrium radiation diffusion applications. This system of nonlinear equations is solved by coupling three numerical methods, Jacobian-free Newton-Krylov, operator splitting, and multigrid linear solvers. An inexact Newton's method is used to solve the system of nonlinear equations. Since building the Jacobian matrix for problems of interest can be challenging, the authors employ a Jacobian-free implementation of Newton's method, where the action of the Jacobian matrix on a vector is approximated by a first order Taylor series expansion. Preconditioned generalized minimal residual (PGMRES) is the Krylov method used to solve the linear systems that come from the iterations of Newton's method. The preconditioner in this solution method is constructed using a physics-based divide and conquer approach, often referred to as operator splitting. This solution procedure inverts the scalar elliptic systems that make up the preconditioner using simple multigrid methods. The preconditioner also addresses the strong coupling between equations with local 2 x 2 block solves. The intra-cell coupling is applied after the inter-cell coupling has already been addressed by the elliptic solves. Results are presented using this solution procedure that demonstrate its efficiency while incurring minimal memory requirements
Numerical calculation of the tensor of diffusion in the nuclear reactor cells by Monte-Carlo method
International Nuclear Information System (INIS)
Gorodkov, S.S.; Kalugin, M.A.
2009-01-01
New algorithm based on the sequential application of the RMS path method has been proposed for the diffusion constants calculation. The offered algorithm conforms to the diffusion constants calculation in arbitrary segments of nuclear reactors without detail description of geometry, dependence of cross-sections from energy or neutron scattering anisotropy by kernel medium. The proposed algorithm is used for the diffusion constants calculation in uranium-graphite reactor sells
Solution of the Multigroup-Diffusion equation by the response matrix method
International Nuclear Information System (INIS)
Oliveira, C.R.E.
1980-10-01
A preliminary analysis of the response matrix method is made, considering its application to the solution of the multigroup diffusion equations. The one-dimensional formulation is presented and used to test some flux expansions, seeking the application of the method to the two-dimensional problem. This formulation also solves the equations that arise from the integro-differential synthesis algorithm. The slow convergence of the power method, used to solve the eigenvalue problem, and its acceleration by means of the Chebyshev polynomial method, are also studied. An algorithm for the estimation of the dominance ratio is presented, based on the residues of two successive iteration vectors. This ratio, which is not known a priori, is fundamental for the efficiency of the method. Some numerical problems are solved, testing the 1D formulation of the response matrix method, its application to the synthesis algorithm and also, at the same time, the algorithm to accelerate the source problem. (Author) [pt
Five-point form of the nodal diffusion method and comparison with finite-difference
International Nuclear Information System (INIS)
Azmy, Y.Y.
1988-01-01
Nodal Methods have been derived, implemented and numerically tested for several problems in physics and engineering. In the field of nuclear engineering, many nodal formalisms have been used for the neutron diffusion equation, all yielding results which were far more computationally efficient than conventional Finite Difference (FD) and Finite Element (FE) methods. However, not much effort has been devoted to theoretically comparing nodal and FD methods in order to explain the very high accuracy of the former. In this summary we outline the derivation of a simple five-point form for the lowest order nodal method and compare it to the traditional five-point, edge-centered FD scheme. The effect of the observed differences on the accuracy of the respective methods is established by considering a simple test problem. It must be emphasized that the nodal five-point scheme derived here is mathematically equivalent to previously derived lowest order nodal methods. 7 refs., 1 tab
Highly stable ni-m f6-nh2o/onpyrazine2(solvent)x metal organic frameworks and methods of use
Eddaoudi, Mohamed
2016-10-13
Provided herein are metal organic frameworks comprising metal nodes and N-donor organic ligands. Methods for capturing chemical species from fluid compositions comprise contacting a metal organic framework characterized by the formula [MaMbF6-n(O/H2O)w(Ligand)x(solvent)y]z with a fluid composition and capturing one or more chemical species from the fluid composition.
A discussion on validity of the diffusion theory by Monte Carlo method
Peng, Dong-qing; Li, Hui; Xie, Shusen
2008-12-01
Diffusion theory was widely used as a basis of the experiments and methods in determining the optical properties of biological tissues. A simple analytical solution could be obtained easily from the diffusion equation after a series of approximations. Thus, a misinterpret of analytical solution would be made: while the effective attenuation coefficient of several semi-infinite bio-tissues were the same, the distribution of light fluence in the tissues would be the same. In order to assess the validity of knowledge above, depth resolved internal fluence of several semi-infinite biological tissues which have the same effective attenuation coefficient were simulated with wide collimated beam in the paper by using Monte Carlo method in different condition. Also, the influence of bio-tissue refractive index on the distribution of light fluence was discussed in detail. Our results showed that, when the refractive index of several bio-tissues which had the same effective attenuation coefficient were the same, the depth resolved internal fluence would be the same; otherwise, the depth resolved internal fluence would be not the same. The change of refractive index of tissue would have affection on the light depth distribution in tissue. Therefore, the refractive index is an important optical property of tissue, and should be taken in account while using the diffusion approximation theory.
Diffuse-Interface Capturing Methods for Compressible Two-Phase Flows
Saurel, Richard; Pantano, Carlos
2018-01-01
Simulation of compressible flows became a routine activity with the appearance of shock-/contact-capturing methods. These methods can determine all waves, particularly discontinuous ones. However, additional difficulties may appear in two-phase and multimaterial flows due to the abrupt variation of thermodynamic properties across the interfacial region, with discontinuous thermodynamical representations at the interfaces. To overcome this difficulty, researchers have developed augmented systems of governing equations to extend the capturing strategy. These extended systems, reviewed here, are termed diffuse-interface models, because they are designed to compute flow variables correctly in numerically diffused zones surrounding interfaces. In particular, they facilitate coupling the dynamics on both sides of the (diffuse) interfaces and tend to the proper pure fluid-governing equations far from the interfaces. This strategy has become efficient for contact interfaces separating fluids that are governed by different equations of state, in the presence or absence of capillary effects, and with phase change. More sophisticated materials than fluids (e.g., elastic-plastic materials) have been considered as well.
Donoso, M; Ghaly, Evone S
2005-01-01
The goals of this study are to user near-infrared reflectance (NIR) spectroscopy to measure the disintegration time of a series of tablets compacted at different compressional forces, calibrate NIR data vs. laboratory equipment data, develop a model equation, validate the model, and test the model's predictive ability. Seven theophylline tablet formulations of the same composition but with different disintegration time values (0.224, 1.141, 2.797, 5.492, 9.397, 16.8, and 30.092 min) were prepared along with five placebo tablet formulations with different disintegration times. Laboratory disintegration time was compared to near-infrared diffuse reflectance data. Linear regression, quadratic, cubic, and partial least square techniques were used to determine the relationship between disintegration time and near-infrared spectra. The results demonstrated that an increase in disintegration time produced an increase in near-infrared absorbance. Series of model equations, which depended on the mathematical technique used for regression, were developed from the calibration of disintegration time using laboratory equipment vs. the near-infrared diffuse reflectance for each formulation. The results of NIR disintegration time were similar to laboratory tests. The near-infrared diffuse reflectance spectroscopy method is an alternative nondestructive method for measurement of disintegration time of tablets.
One step linear reconstruction method for continuous wave diffuse optical tomography
Ukhrowiyah, N.; Yasin, M.
2017-09-01
The method one step linear reconstruction method for continuous wave diffuse optical tomography is proposed and demonstrated for polyvinyl chloride based material and breast phantom. Approximation which used in this method is selecting regulation coefficient and evaluating the difference between two states that corresponding to the data acquired without and with a change in optical properties. This method is used to recovery of optical parameters from measured boundary data of light propagation in the object. The research is demonstrated by simulation and experimental data. Numerical object is used to produce simulation data. Chloride based material and breast phantom sample is used to produce experimental data. Comparisons of results between experiment and simulation data are conducted to validate the proposed method. The results of the reconstruction image which is produced by the one step linear reconstruction method show that the image reconstruction almost same as the original object. This approach provides a means of imaging that is sensitive to changes in optical properties, which may be particularly useful for functional imaging used continuous wave diffuse optical tomography of early diagnosis of breast cancer.
Li, Xiaofan; Nie, Qing
2009-07-01
Many applications in materials involve surface diffusion of elastically stressed solids. Study of singularity formation and long-time behavior of such solid surfaces requires accurate simulations in both space and time. Here we present a high-order boundary integral method for an elastically stressed solid with axi-symmetry due to surface diffusions. In this method, the boundary integrals for isotropic elasticity in axi-symmetric geometry are approximated through modified alternating quadratures along with an extrapolation technique, leading to an arbitrarily high-order quadrature; in addition, a high-order (temporal) integration factor method, based on explicit representation of the mean curvature, is used to reduce the stability constraint on time-step. To apply this method to a periodic (in axial direction) and axi-symmetric elastically stressed cylinder, we also present a fast and accurate summation method for the periodic Green's functions of isotropic elasticity. Using the high-order boundary integral method, we demonstrate that in absence of elasticity the cylinder surface pinches in finite time at the axis of the symmetry and the universal cone angle of the pinching is found to be consistent with the previous studies based on a self-similar assumption. In the presence of elastic stress, we show that a finite time, geometrical singularity occurs well before the cylindrical solid collapses onto the axis of symmetry, and the angle of the corner singularity on the cylinder surface is also estimated.
Directory of Open Access Journals (Sweden)
Beltrán-Prieto Juan Carlos
2016-01-01
Full Text Available The mathematical modelling of diffusion of a bleaching agent into a porous material is studied in the present paper. Law of mass conservation was applied to analize the mass transfer of a reactant from the bulk into the external surface of a solid geometrically described as a flat plate. After diffusion of the reactant, surface reaction following kinetics of first order was considered to take place. The solution of the differential equation that described the process leaded to an equation that represents the concentration profile in function of distance, porosity and Thiele modulus. The case of interfacial mass resistance is also discused. In this case, finite difference method was used for the solution of the differential equation taking into account the respective boundary conditions. The profile of concentration can be obtained after numerical especification of Thiele modulus and Biot number.
Analytical-numerical method for treatment of turbulent diffusion of particles in the air
International Nuclear Information System (INIS)
Arsov, L.J.
1976-01-01
This work deals with the problem of air pollution around a stationary punctual source. For description of air pollution from a punctual source a mathematical model is suggested, and for calculation of effluents concentration an analytical-numerical algorithm is given. In addition to the analitical treatment the mathematical model is far more flexible and complete. Eddy diffusivity is represented by an arbitrary function, and an arbitrary wind velocity profile ahs been proposed. The apsorption of the ground is introduced through a variable apsorption coefficient, and the sedimentation through the mean velocity of deposition. To determine the movement of particles a parabolic equation of diffusion is used. The method has been tested through calculation of effluents concentration for different values of physical parameters
Engle, Mark A.; Olea, Ricardo A.; O'Keefe, Jennifer M. K.; Hower, James C.; Geboy, Nicholas J.
2013-01-01
Coal fires occur in nature spontaneously, contribute to increases in greenhouse gases, and emit atmospheric toxicants. Increasing interest in quantifying coal fire emissions has resulted in the adaptation and development of specialized approaches and adoption of numerical modeling techniques. Overview of these methods for direct estimation of diffuse gas emissions from coal fires is presented in this paper. Here we take advantage of stochastic Gaussian simulation to interpolate CO2 fluxes measured using a dynamic closed chamber at the Ruth Mullins coal fire in Perry County, Kentucky. This approach allows for preparing a map of diffuse gas emissions, one of the two primary ways that gases emanate from coal fires, and establishing the reliability of the study both locally and for the entire fire. Future research directions include continuous and automated sampling to improve quantification of gaseous coal fire emissions.
The development of coastal diffusion observation method with a model airplane
International Nuclear Information System (INIS)
Yamada, Masaharu; Fukuda, Masaaki
1982-01-01
A tethered ballon system has been developed in order to take aerial photograph of dye-cloud in times of coastal diffusion experiment. The system has some weakpoints; it can not be used both under strong wind and under on-shore blowing wind. To cover these wind conditions, another method of aerial photography is developed making use of model airplane. Radio controlled airplane on the market is reconstructed to mount 35 mm camera, the shutter of which is handled through the channel ordinarily used to control wheel logs. The procedure of the new system in case of diffusion experiment is similar to that of the tethered balloon system. Observations with this system has been carried out from winter to summer this year. Some results of them are described. (author)
A balancing domain decomposition method by constraints for advection-diffusion problems
Energy Technology Data Exchange (ETDEWEB)
Tu, Xuemin; Li, Jing
2008-12-10
The balancing domain decomposition methods by constraints are extended to solving nonsymmetric, positive definite linear systems resulting from the finite element discretization of advection-diffusion equations. A pre-conditioned GMRES iteration is used to solve a Schur complement system of equations for the subdomain interface variables. In the preconditioning step of each iteration, a partially sub-assembled finite element problem is solved. A convergence rate estimate for the GMRES iteration is established, under the condition that the diameters of subdomains are small enough. It is independent of the number of subdomains and grows only slowly with the subdomain problem size. Numerical experiments for several two-dimensional advection-diffusion problems illustrate the fast convergence of the proposed algorithm.
Numerical method for solving the three-dimensional time-dependent neutron diffusion equation
International Nuclear Information System (INIS)
Khaled, S.M.; Szatmary, Z.
2005-01-01
A numerical time-implicit method has been developed for solving the coupled three-dimensional time-dependent multi-group neutron diffusion and delayed neutron precursor equations. The numerical stability of the implicit computation scheme and the convergence of the iterative associated processes have been evaluated. The computational scheme requires the solution of large linear systems at each time step. For this purpose, the point over-relaxation Gauss-Seidel method was chosen. A new scheme was introduced instead of the usual source iteration scheme. (author)
Multi-level nonlinear diffusion acceleration method for multigroup transport k-Eigenvalue problems
International Nuclear Information System (INIS)
Anistratov, Dmitriy Y.
2011-01-01
The nonlinear diffusion acceleration (NDA) method is an efficient and flexible transport iterative scheme for solving reactor-physics problems. This paper presents a fast iterative algorithm for solving multigroup neutron transport eigenvalue problems in 1D slab geometry. The proposed method is defined by a multi-level system of equations that includes multigroup and effective one-group low-order NDA equations. The Eigenvalue is evaluated in the exact projected solution space of smallest dimensionality, namely, by solving the effective one- group eigenvalue transport problem. Numerical results that illustrate performance of the new algorithm are demonstrated. (author)
Determining the performance of a Diffuser Augmented Wind Turbine using a combined CFD/BEM method
Directory of Open Access Journals (Sweden)
Kesby Joss E.
2017-01-01
Full Text Available Traditionally, the optimisation of a Diffuser Augmented Wind Turbine has focused on maximising power output. However, due to the often less than ideal location of small-scale turbines, cut-in speed and starting time are of equal importance in maximising Annual Energy Production, which is the ultimate goal of any wind turbine design. This paper proposes a method of determining power output, cut-in speed and starting time using a combination of Computational Fluid Dynamics and Blade Element Momentum theory. The proposed method has been validated against published experimental data.
Exact and approximate interior corner problem in neutron diffusion by integral transform methods
International Nuclear Information System (INIS)
Bareiss, E.H.; Chang, K.S.J.; Constatinescu, D.A.
1976-09-01
The mathematical solution of the neutron diffusion equation exhibits singularities in its derivatives at material corners. A mathematical treatment of the nature of these singularities and its impact on coarse network approximation methods in computational work is presented. The mathematical behavior is deduced from Green's functions, based on a generalized theory for two space dimensions, and the resulting systems of integral equations, as well as from the Kontorovich--Lebedev Transform. The effect on numerical calculations is demonstrated for finite difference and finite element methods for a two-region corner problem
Enriched reproducing kernel particle method for fractional advection-diffusion equation
Ying, Yuping; Lian, Yanping; Tang, Shaoqiang; Liu, Wing Kam
2018-06-01
The reproducing kernel particle method (RKPM) has been efficiently applied to problems with large deformations, high gradients and high modal density. In this paper, it is extended to solve a nonlocal problem modeled by a fractional advection-diffusion equation (FADE), which exhibits a boundary layer with low regularity. We formulate this method on a moving least-square approach. Via the enrichment of fractional-order power functions to the traditional integer-order basis for RKPM, leading terms of the solution to the FADE can be exactly reproduced, which guarantees a good approximation to the boundary layer. Numerical tests are performed to verify the proposed approach.
Aladaghlo, Zolfaghar; Fakhari, Alireza; Behbahani, Mohammad
2016-09-02
In this research, a sample preparation method termed solvent-assisted dispersive solid-phase extraction (SA-DSPE) was applied. The used sample preparation method was based on the dispersion of the sorbent into the aqueous sample to maximize the interaction surface. In this approach, the dispersion of the sorbent at a very low milligram level was received by inserting a solution of the sorbent and disperser solvent into the aqueous sample. The cloudy solution created from the dispersion of the sorbent in the bulk aqueous sample. After pre-concentration of the diazinon, the cloudy solution was centrifuged and diazinon in the sediment phase dissolved in ethanol and determined by gas chromatography-flame ionization detector. Under the optimized conditions (pH of solution=7.0, Sorbent: benzophenone, 2%, Disperser solvent: ethanol, 500μL, Centrifuge: centrifuged at 4000rpm for 3min), the method detection limit for diazinon was 0.2, 0.3, 0.3 and 0.3μgL(-1) for distilled water, lake water, waste water and urine sample, respectively. Furthermore, the pre-concentration factor was 363.8, 356.1, 360.7 and 353.38 in distilled water, waste water, lake water and urine sample, respectively. SA-DSPE was successfully used for trace monitoring of diazinon in urine, lake and waste water samples. Copyright © 2016 Elsevier B.V. All rights reserved.
Methods to assess radioisotope migration in cementitious media using radial diffusion and advection
International Nuclear Information System (INIS)
Hinchliff, J.; Felipe-Sotero, M.; Evans, N.D.M.; Read, D.; Drury, D.
2012-01-01
One of the primary aims of this project is to understand how a range of isotopes associated with radioactive wastes, move through the cementitious media potentially present in a geological disposal facility (GDF). This paper describes the development of experimental methods that use radial flow from intact cylinders of cementitious material to evaluate the potential for diffusion and advection of relevant isotopes through Nirex reference vault backfill (NRVB). The small scale and cost effectiveness of the approach means that multiple experiments can be undertaken encompassing the full range of physical (and chemical) variations. The radial flow experimental method uses small pre-cast cylinders of the matrix under investigation. For diffusion an appropriate concentration of the isotope of interest ( 90 Sr in the present experiments) is introduced into a cavity in the centre of the cylinder, which is then sealed, and placed in a solution previously equilibrated with the matrix. The increase in concentration of the isotope in the external solution is then determined at defined time intervals. For advection 90 Sr is similarly introduced into the central core of the cylinder and then equilibrated water is forced under nitrogen pressure, from the central core to the outside of the cylinder where it is collected in a tray prior to analysis. Both experimental set ups and results have been modelled using conventional numerical solutions and the simulation package GoldSim. Concerning diffusion experiments the modelled data reproduces the observed data effectively with a right diffusivity value of 9*10 -11 m 2 /s. Concerning advection results are more mitigated and need further investigation
International Nuclear Information System (INIS)
Kim, K.S.; Kim, T.H.
1982-01-01
Internal friction peaks associated with the presence of carbon in 18-8 type 304 stainless steel have been observed from measurements with a torsion pendulum. The temperature for maximum internal friction lies between 250degC and 300degC with a frequency of vibration. The height of the peak rises and the position of the peak shifts to a lower temperature with an increase of the carbon content. And a comparison of the activation energy and the diffusion coefficient determined by internal friction methods with those measured in conventional macro-diffusion experiments reveals that the diffusion data measured by internal friction method and the diffusion data measured by conventional method exist in the same line. It follows from the above fact that observed internal friction peak is associated with the stress-induced diffusion of carbon in face-centered cubic alloys. (Author)
International Nuclear Information System (INIS)
Wang, Wenyan; Han, Bo; Yamamoto, Masahiro
2013-01-01
We propose a new numerical method for reproducing kernel Hilbert space to solve an inverse source problem for a two-dimensional fractional diffusion equation, where we are required to determine an x-dependent function in a source term by data at the final time. The exact solution is represented in the form of a series and the approximation solution is obtained by truncating the series. Furthermore, a technique is proposed to improve some of the existing methods. We prove that the numerical method is convergent under an a priori assumption of the regularity of solutions. The method is simple to implement. Our numerical result shows that our method is effective and that it is robust against noise in L 2 -space in reconstructing a source function. (paper)
International Nuclear Information System (INIS)
Ackroyd, R.T.
1987-01-01
A least squares principle is described which uses a penalty function treatment of boundary and interface conditions. Appropriate choices of the trial functions and vectors employed in a dual representation of an approximate solution established complementary principles for the diffusion equation. A geometrical interpretation of the principles provides weighted residual methods for diffusion theory, thus establishing a unification of least squares, variational and weighted residual methods. The complementary principles are used with either a trial function for the flux or a trial vector for the current to establish for regular meshes a connection between finite element, finite difference and nodal methods, which can be exact if the mesh pitches are chosen appropriately. Whereas the coefficients in the usual nodal equations have to be determined iteratively, those derived via the complementary principles are given explicitly in terms of the data. For the further development of the connection between finite element, finite difference and nodal methods, some hybrid variational methods are described which employ both a trial function and a trial vector. (author)
Weiss, K; Laverdière, M; Rivest, R
1996-01-01
Corynebacterium species are increasingly being implicated in foreign-body infections and in immunocompromised-host infections. However, there are no specific recommendations on the method or the criteria to use in order to determine the in vitro activities of the antibiotics commonly used to treat Corynebacterium infections. The first aim of our study was to compare the susceptibilities of various species of Corynebacterium to vancomycin, erythromycin, and penicillin by using a broth microdilution method and a disk diffusion method. Second, the activity of penicillin against our isolates was assessed by using the interpretative criteria recommended by the National Committee for Clinical Laboratory Standards for the determination of the susceptibility of streptococci and Listeria monocytogenes to penicillin. Overall, 100% of the isolates were susceptible to vancomycin, while considerable variations in the activities of erythromycin and penicillin were noted for the different species tested, including the non-Corynebacterium jeikeium species. A good correlation in the susceptibilities of vancomycin and erythromycin between the disk diffusion and the microdilution methods was observed. However, a 5% rate of major or very major errors was detected with the Listeria criteria, while a high rate of minor errors (18%) was noted when the streptococcus criteria were used. Our findings indicate considerable variations in the activities of erythromycin and penicillin against the various species of Corynebacterium. Because of the absence of definite recommendations, important discrepancies were observed between the methods and the interpretations of the penicillin activity. PMID:8849254
Dumesic, James A.; Ribeiro Gallo, Jean Marcel; Alonso, David
2014-07-08
Described is a process to produce hydroxymethyl furfural (HMF) from biomass-derived sugars. The process includes the steps of reacting a C5 and/or C6 sugar-containing reactant derived from biomass in a monophasic or biphasic reaction solution comprising water and a co-solvent. The co-solvent can be beta-, gamma-, and/or delta-lactones derived from biomass, tetrahydrofuran (THF) derived from biomass, and/or methyltetrahydrofuran (MTHF) derived from biomass. The reaction takes place in the presence of an acid catalyst and a dehydration catalyst for a time and under conditions such that at least a portion of glucose or fructose present in the reactant is converted to HMF.
International Nuclear Information System (INIS)
Zhang, M.; Takeda, M.; Nakajima, H.
2006-01-01
Laboratory diffusion testing as well as batch experiments are well established and widely adopted techniques for characterizing the diffusive and adsorptive properties of geological, geotechnical, and synthetic materials in both scientific and applied fields, including geological disposal of radioactive waste. Although several types of diffusion test, such as the through- diffusion test, in-diffusion test, out-diffusion test, and column test, are currently available, different methods may have different advantages and disadvantages. In addition, traditional methods may have limitations, such as the need for relatively long test times, cumbersome test procedures, and the possibility of errors due to differences between analytical assumptions and actual test conditions. Furthermore, traditional batch experiments using mineral powders are known to overestimate the sorption coefficient. In part 1 of this report, we present a brief overview of laboratory diffusion and batch experiments. The advantages, disadvantages, limitations, and/or potential problems associated with individual tests were compared and summarized. This comprehensive report will provide practical references for reviewing the results obtained from relevant experiments, especially from the viewpoint of regulation. To solve and/or eliminate the potential problems associated with conventional methods, and to obtain the diffusion coefficient and rock capacity factor from a laboratory test both rapidly and accurately, part 2 of this study discusses possible strategies involving the development of rigorous solutions to some relevant test methods, and sensitivity analyses for the related tests that may be helpful to judge the accuracy of the two parameters to be determined from individual tests. (authors)
Solid state reaction studies in Fe3O4–TiO2 system by diffusion couple method
International Nuclear Information System (INIS)
Ren, Zhongshan; Hu, Xiaojun; Xue, Xiangxin; Chou, Kuochih
2013-01-01
Highlights: •The solid state reactions of Fe2O3-TiO2 system was studied by the diffusion couple method. •Different products were formed by diffusion, and the FeTiO3 was more stable phase. •The inter-diffusion coefficients and diffusion activation energy were estimated. -- Abstract: The solid state reactions in Fe 3 O 4 –TiO 2 system has been studied by diffusion couple experiments at 1323–1473 K, in which the oxygen partial pressure was controlled by the CO–CO 2 gas mixture. The XRD analysis was used to confirm the phases of the inter-compound, and the concentration profiles were determined by electron probe microanalysis (EPMA). Based on the concentration profile of Ti, the inter-diffusion coefficients in Fe 3 O 4 phase, which were both temperature and concentration of Ti ions dependent, were calculated by the modified Boltzmann–Matano method. According to the relation between the thickness of diffusion layer and temperature, the diffusion coefficient of the Fe 3 O 4 –TiO 2 system was obtained. According to the Arrhenius equation, the estimated diffusion activation energy was about 282.1 ± 18.8 kJ mol −1
Lee, Young Joo; Kwak, Won-Jin; Sun, Yang-Kook; Lee, Yun Jung
2018-01-10
As a substitute for the current lithium-ion batteries, rechargeable lithium oxygen batteries have attracted much attention because of their theoretically high energy density, but many challenges continue to exist. For the development of these batteries, understanding and controlling the main discharge product Li 2 O 2 (lithium peroxide) are of paramount importance. Here, we comparatively analyzed the amount of Li 2 O 2 in the cathodes discharged at various discharge capacities and current densities in dimethyl sulfoxide (DMSO) and tetraethylene glycol dimethyl ether (TEGDME) solvents. The precise assessment entailed revisiting and revising the UV-vis titration analysis. The amount of Li 2 O 2 electrochemically formed in DMSO was less than that formed in TEGDME at the same capacity and even at a much higher full discharge capacity in DMSO than in TEGDME. On the basis of our analytical experimental results, this unexpected result was ascribed to the presence of soluble LiO 2 -like intermediates that remained in the DMSO solvent and the chemical transformation of Li 2 O 2 to LiOH, both of which originated from the inherent properties of the DMSO solvent.
Han, Baisui; Altansukh, Batnasan; Haga, Kazutoshi; Stevanović, Zoran; Jonović, Radojka; Avramović, Ljiljana; Urosević, Daniela; Takasaki, Yasushi; Masuda, Nobuyuki; Ishiyama, Daizo; Shibayama, Atsushi
2018-06-15
Sulfide copper mineral, typically Chalcopyrite (CuFeS 2 ), is one of the most common minerals for producing metallic copper via the pyrometallurgical process. Generally, flotation tailings are produced as a byproduct of flotation and still consist of un‒recovered copper. In addition, it is expected that more tailings will be produced in the coming years due to the increased exploration of low‒grade copper ores. Therefore, this research aims to develop a copper recovery process from flotation tailings using high‒pressure leaching (HPL) followed by solvent extraction. Over 94.4% copper was dissolved from the sample (CuFeS 2 as main copper mineral) by HPL in a H 2 O media in the presence of pyrite, whereas the iron was co‒dissolved with copper according to an equation given as C Cu = 38.40 × C Fe . To avoid co‒dissolved iron giving a negative effect on the subsequent process of electrowinning, solvent extraction was conducted on the pregnant leach solution for improving copper concentration. The result showed that 91.3% copper was recovered in a stripped solution and 98.6% iron was removed under the optimal extraction conditions. As a result, 86.2% of copper was recovered from the concentrate of flotation tailings by a proposed HPL‒solvent extraction process. Copyright © 2018 Elsevier B.V. All rights reserved.
Tejasvi, Ravi; Basu, Suddhasatwa
2017-12-01
A simple method for depositing a thin film of nanomaterial on a substrate using centrifugation technique has been developed, whereby solvent evaporation is prevented and solvent reuse is possible. The centrifuge technique of deposition yields uniform, smooth thin film irrespective of substrate surface texture. The deposited TiO2/eC3N4 film studied, through field emission scanning electron microscope, atomic force microscope, and optical surface profilometer, shows variation in surface roughness on the basis of centrifugation speeds. Initially film coverage improves and surface roughness decreases with the increase in rpm of the centrifuge and the surface roughness slightly increases with further increase in rpm. The photoelectrochemical studies of TiO2/eC3N4 films suggest that the centrifuge technique forms better heterojunctions compared to that by spin coating technique leading to enhanced photoelectrochemical water splitting.
Chen, L. M.; Tao, W.; Zhao, Z. Y.; Li, Q. J.; Ke, W. P.; Wang, X. M.; Liu, X. G.; Fan, C.; Sun, X. F.
2010-10-01
The bulk single crystals of low-dimensional magnet (CH 3) 2NH 2CuCl 3 (DMACuCl 3 or MCCL) are grown by a slow evaporation method with different kinds of solvents, different degrees of super-saturation of solution and different temperatures of solution, respectively. Among three kinds of solvent, methanol, alcohol and water, alcohol is found to be the best one for growing MCCL crystals because of its structural similarity to the raw materials and suitable evaporation rate. The best growth temperature is in the vicinity of 35 °C. The problem of the crystals deliquescing in air has been solved through recrystallization process. The crystals are characterized by means of X-ray diffraction, specific heat and magnetic susceptibility.
Wang, Yong [Richland, WA; Peden, Charles H. F. [West Richland, WA; Choi, Saemin [Richland, WA
2002-10-29
The present invention includes a catalyst having (a) a non-metallic support having a plurality of pores; (b) a metal heteropoly acid salt that is insoluble in a polar solvent on the non-metallic support; wherein at least a portion of the metal heteropoly acid salt is dispersed within said plurality of pores. The present invention also includes a method of depositing a metal heteropoly acid salt that is insoluble in a polar solvent onto a non-metallic support having a plurality of pores. The method has the steps of: (a) obtaining a first solution containing a first precursor of a metal salt cation; (b) obtaining a second solution containing a second precursor of a heteropoly acid anion in a solvent having a limited dissolution potential for said first precursor; (c) impregnating the non-metallic support with the first precursor forming a first precursor deposit within the plurality of pores, forming a first precursor impregnated support; (d) heating said first precursor impregnated support forming a bonded first precursor impregnated support; (e) impregnating the second precursor that reacts with the precursor deposit and forms the metal heteropoly acid salt.
Method and apparatus for rapid adjustment of process gas inventory in gaseous diffusion cascades
International Nuclear Information System (INIS)
1980-01-01
A method is specified for the operation of a gaseous diffusion cascade wherein electrically driven compressors circulate a process gas through a plurality of serially connected gaseous diffusion stages to establish first and second countercurrently flowing cascade streams of process gas, one of the streams being at a relatively low pressure and enriched in a component of the process gas and the other being at a higher pressure and depleted in the same, and wherein automatic control systems maintain the stage process gas pressures by positioning process gas flow control valve openings at values which are functions of the difference between reference-signal inputs to the systems, and signal inputs proportional to the process gas pressures in the gaseous diffusion stages associated with the systems, the cascade process gas inventory being altered, while the cascade is operating, by simultaneously directing into separate process-gas freezing zones a plurality of substreams derived from one of the first and second streams at different points along the lengths thereof to solidify approximately equal weights of process gas in the zone while reducing the reference-signal inputs to maintain the positions of the control valves substantially unchanged despite the removal of process gas inventory via the substreams. (author)
Sitnikov, Dmitri G.; Monnin, Cian S.; Vuckovic, Dajana
2016-12-01
The comparison of extraction methods for global metabolomics is usually executed in biofluids only and focuses on metabolite coverage and method repeatability. This limits our detailed understanding of extraction parameters such as recovery and matrix effects and prevents side-by-side comparison of different sample preparation strategies. To address this gap in knowledge, seven solvent-based and solid-phase extraction methods were systematically evaluated using standard analytes spiked into both buffer and human plasma. We compared recovery, coverage, repeatability, matrix effects, selectivity and orthogonality of all methods tested for non-lipid metabolome in combination with reversed-phased and mixed-mode liquid chromatography mass spectrometry analysis (LC-MS). Our results confirmed wide selectivity and excellent precision of solvent precipitations, but revealed their high susceptibility to matrix effects. The use of all seven methods showed high overlap and redundancy which resulted in metabolite coverage increases of 34-80% depending on LC-MS method employed as compared to the best single extraction protocol (methanol/ethanol precipitation) despite 7x increase in MS analysis time and sample consumption. The most orthogonal methods to methanol-based precipitation were ion-exchange solid-phase extraction and liquid-liquid extraction using methyl-tertbutyl ether. Our results help facilitate rational design and selection of sample preparation methods and internal standards for global metabolomics.
Solution of the diffusion equations for several groups by the finite elements method
International Nuclear Information System (INIS)
Arredondo S, C.
1975-01-01
The code DELFIN has been implemented for the solution of the neutrons diffusion equations in two dimensions obtained by applying the approximation of several groups of energy. The code works with any number of groups and regions, and can be applied to thermal reactors as well as fast reactor. Providing it with the diffusion coefficients, the effective sections and the fission spectrum we obtain the results for the systems multiplying constant and the flows of each groups. The code was established using the method of finite elements, which is a form of resolution of the variational formulation of the equations applying the Ritz-Galerkin method with continuous polynomial functions by parts, in one case of the Lagrange type with rectangular geometry and up to the third grade. The obtained results and the comparison with the results in the literature, permit to reach the conclusion that it is convenient, to use the rectangular elements in all the cases where the geometry permits it, and demonstrate also that the finite elements method is better than the finite differences method. (author)
Kiarostami, Vahid; Rouini, Mohamad-Reza; Mohammadian, Razieh; Lavasani, Hoda; Ghazaghi, Mehri
2014-02-03
Tramadol is an opioid, synthetic analog of codeine and has been used for the treatment of acute or chronic pain may be abused. In this work, a developed Dispersive liquid liquid microextraction (DLLME) as binary solvents-based dispersive liquid-liquid microextraction (BS-DLLME) combined with high performance liquid chromatography (HPLC) with fluorescence detection (FD) was employed for determination of tramadol in the urine samples. This procedure involves the use of an appropriate mixture of binary extraction solvents (70 μL CHCl3 and 30 μL ethyl acetate) and disperser solvent (600 μL acetone) for the formation of cloudy solution in 5 ml urine sample comprising tramadol and NaCl (7.5%, w/v). After centrifuging, the small droplets of extraction solvents were precipitated. In the final step, the HPLC with fluorescence detection was used for determination of tramadol in the precipitated phase. Various factors on the efficiency of the proposed procedure were investigated and optimized. The detection limit (S/N = 3) and quantification limit (S/N = 10) were found 0.2 and 0.9 μg/L, respectively. The relative standard deviations (RSD) for the extraction of 30 μg L of tramadol was found 4.1% (n = 6). The relative recoveries of tramadol from urine samples at spiking levels of 10, 30 and 60 μg/L were in the range of 95.6 - 99.6%. Compared with other methods, this method provides good figures of merit such as good repeatability, high extraction efficiency, short analysis time, simple procedure and can be used as microextraction technique for routine analysis in clinical laboratories.
2014-01-01
Background Tramadol is an opioid, synthetic analog of codeine and has been used for the treatment of acute or chronic pain may be abused. In this work, a developed Dispersive liquid liquid microextraction (DLLME) as binary solvents-based dispersive liquid-liquid microextraction (BS-DLLME) combined with high performance liquid chromatography (HPLC) with fluorescence detection (FD) was employed for determination of tramadol in the urine samples. This procedure involves the use of an appropriate mixture of binary extraction solvents (70 μL CHCl3 and 30 μL ethyl acetate) and disperser solvent (600 μL acetone) for the formation of cloudy solution in 5 ml urine sample comprising tramadol and NaCl (7.5%, w/v). After centrifuging, the small droplets of extraction solvents were precipitated. In the final step, the HPLC with fluorescence detection was used for determination of tramadol in the precipitated phase. Results Various factors on the efficiency of the proposed procedure were investigated and optimized. The detection limit (S/N = 3) and quantification limit (S/N = 10) were found 0.2 and 0.9 μg/L, respectively. The relative standard deviations (RSD) for the extraction of 30 μg L of tramadol was found 4.1% (n = 6). The relative recoveries of tramadol from urine samples at spiking levels of 10, 30 and 60 μg/L were in the range of 95.6 – 99.6%. Conclusions Compared with other methods, this method provides good figures of merit such as good repeatability, high extraction efficiency, short analysis time, simple procedure and can be used as microextraction technique for routine analysis in clinical laboratories. PMID:24495475
Applying the response matrix method for solving coupled neutron diffusion and transport problems
International Nuclear Information System (INIS)
Sibiya, G.S.
1980-01-01
The numerical determination of the flux and power distribution in the design of large power reactors is quite a time-consuming procedure if the space under consideration is to be subdivided into very fine weshes. Many computing methods applied in reactor physics (such as the finite-difference method) require considerable computing time. In this thesis it is shown that the response matrix method can be successfully used as an alternative approach to solving the two-dimension diffusion equation. Furthermore it is shown that sufficient accuracy of the method is achieved by assuming a linear space dependence of the neutron currents on the boundaries of the geometries defined for the given space. (orig.) [de
Transport and diffusion of material quantities on propagating interfaces via level set methods
Adalsteinsson, D
2003-01-01
We develop theory and numerical algorithms to apply level set methods to problems involving the transport and diffusion of material quantities in a level set framework. Level set methods are computational techniques for tracking moving interfaces; they work by embedding the propagating interface as the zero level set of a higher dimensional function, and then approximate the solution of the resulting initial value partial differential equation using upwind finite difference schemes. The traditional level set method works in the trace space of the evolving interface, and hence disregards any parameterization in the interface description. Consequently, material quantities on the interface which themselves are transported under the interface motion are not easily handled in this framework. We develop model equations and algorithmic techniques to extend the level set method to include these problems. We demonstrate the accuracy of our approach through a series of test examples and convergence studies.
Transport and diffusion of material quantities on propagating interfaces via level set methods
International Nuclear Information System (INIS)
Adalsteinsson, David; Sethian, J.A.
2003-01-01
We develop theory and numerical algorithms to apply level set methods to problems involving the transport and diffusion of material quantities in a level set framework. Level set methods are computational techniques for tracking moving interfaces; they work by embedding the propagating interface as the zero level set of a higher dimensional function, and then approximate the solution of the resulting initial value partial differential equation using upwind finite difference schemes. The traditional level set method works in the trace space of the evolving interface, and hence disregards any parameterization in the interface description. Consequently, material quantities on the interface which themselves are transported under the interface motion are not easily handled in this framework. We develop model equations and algorithmic techniques to extend the level set method to include these problems. We demonstrate the accuracy of our approach through a series of test examples and convergence studies
A fast collocation method for a variable-coefficient nonlocal diffusion model
Wang, Che; Wang, Hong
2017-02-01
We develop a fast collocation scheme for a variable-coefficient nonlocal diffusion model, for which a numerical discretization would yield a dense stiffness matrix. The development of the fast method is achieved by carefully handling the variable coefficients appearing inside the singular integral operator and exploiting the structure of the dense stiffness matrix. The resulting fast method reduces the computational work from O (N3) required by a commonly used direct solver to O (Nlog N) per iteration and the memory requirement from O (N2) to O (N). Furthermore, the fast method reduces the computational work of assembling the stiffness matrix from O (N2) to O (N). Numerical results are presented to show the utility of the fast method.
International Nuclear Information System (INIS)
Moraes, Pedro Gabriel B.; Leite, Michel C.A.; Barros, Ricardo C.
2013-01-01
In this work we developed a software to model and generate results in tables and graphs of one-dimensional neutron transport problems in multi-group formulation of energy. The numerical method we use to solve the problem of neutron diffusion is analytic, thus eliminating the truncation errors that appear in classical numerical methods, e.g., the method of finite differences. This numerical analytical method increases the computational efficiency, since they are not refined spatial discretization necessary because for any spatial discretization grids used, the numerical result generated for the same point of the domain remains unchanged unless the rounding errors of computational finite arithmetic. We chose to develop a computational application in MatLab platform for numerical computation and program interface is simple and easy with knobs. We consider important to model this neutron transport problem with a fixed source in the context of shielding calculations of radiation that protects the biosphere, and could be sensitive to ionizing radiation
Study on the measurement method of diffusion coefficient for radon in the soil. 2
International Nuclear Information System (INIS)
Iida, Takao
2000-03-01
To investigate radon behavior in the soil at Ningyo Pass, the radon concentrations in the soil and the radon exhalation rate from soil surface were measured by four continuous soil radon monitoring systems, soil gas sampling method, and accumulation method. The radon concentrations in the soil measured with continuous soil radon monitoring systems varied form 5000 Bq·m -3 to 15000 Bq·m -3 at 10 cm to 40 cm depth. On the other hand, the radon concentrations measured by soil gas sampling method was 15000 Bq·m -3 at 15 cm depth. The accumulation method gives the vales of 0. 36∼0.68 Bq·m -2 ·s -1 for radon exhalation rate from soil surface. To simulate the radon transport in soil, the following parameters of the soil are important: radon diffusion coefficients, dry density, wet density, soil particle density, true density, water content and radium concentration. The measured radon diffusion coefficients in the soil were (1.61±0.09)x10 -6 m 2 s -1 , (8.68±0.23)x10 -7 m 2 s -1 ∼ (1.53±0.12)x10 -6 m 2 s -1 and (2.99±0.32)x10 -6 m 2 s -1 ∼ (4.39±0.43)x10 -6 m 2 s -1 for sandy soils of the campus of Nagoya University, Tsuruga peninsula, and Ningyo Pass, respectively. By using these parameters, the radon transport phenomena in the soil of two layers were calculated by analytical and numerical methods. The radon profile calculated by numerical method agrees fairly well with measured values. By covering of 2 m soil, the radon exhalation rate decreases to 1/4 by analytical method, and 3/5 by numerical method. The covering of normal soil is not so effective for reducing the radon exhalation rate. (author)
Energy Technology Data Exchange (ETDEWEB)
Accary, A [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires
1955-12-15
The author develops a zero concentration extrapolation method for the exact determination of the diffusion coefficient. He applies it to the comparison of the inward and outward diffusion coefficient in {alpha} brasses. In a second part he shows the large influence of traces of some elements such as P, As, Sb, on the diffusion velocity in {alpha} brasses. (author) [French] L'auteur montre comment, au moyen d'une extrapolation a variation de concentration nulle, ces methodes permettent d'atteindre rigoureusement la valeur du coefficient de diffusion. Il les utilise pour comparer la valeur du coefficient de diffusion avec enrichissement en zinc a la valeur du coefficient de diffusion avec appauvrissement en zinc. Dans une seconde partie, il met en evidence la grande influence de traces d'elements tels que le phosphore, l'arsenic, l'antimoine sur la vitesse de diffusion dans les laitons {alpha}. (auteur)
The Galerkin finite element method for a multi-term time-fractional diffusion equation
Jin, Bangti
2015-01-01
© 2014 The Authors. We consider the initial/boundary value problem for a diffusion equation involving multiple time-fractional derivatives on a bounded convex polyhedral domain. We analyze a space semidiscrete scheme based on the standard Galerkin finite element method using continuous piecewise linear functions. Nearly optimal error estimates for both cases of initial data and inhomogeneous term are derived, which cover both smooth and nonsmooth data. Further we develop a fully discrete scheme based on a finite difference discretization of the time-fractional derivatives, and discuss its stability and error estimate. Extensive numerical experiments for one- and two-dimensional problems confirm the theoretical convergence rates.
The modeling method of diffusion of radio activated materials in clay waste disposals
Energy Technology Data Exchange (ETDEWEB)
Saberi, Reza; Sepanloo, Kamran [NSTRI, Tehran (Iran, Islamic Republic of); Alinejad, Majid [Engineering Research Institute of Natural Hazard, Isfahan (Iran, Islamic Republic of); Mozaffari, Ali [KNT Univ. of Technology, Tehran (Iran, Islamic Republic of)
2017-02-15
New nuclear power plants are necessary to meet today's and future challenges of energy supply. Nuclear power is the only large-scale energy source that takes full responsibility for all its wastes. Nuclear wastes are particularly hazardous and hard to manage relative to different toxic industrial wastes. Three methods are presented and analysed to model the diffusion of the waste from the waste disposal to the bottom surface. For this purpose three software programmes such as ABAQUS, Matlab coding, Geostudio and ArcGIS have been applied.
Cytotoxicity of ferrite particles by MTT and agar diffusion methods for hyperthermic application
Energy Technology Data Exchange (ETDEWEB)
Kim, Dong-Hyun [Brain Korea 21 Project for Medical Science, Yonsei University College of Dentistry, Seoul 120-752 (Korea, Republic of); Department and Research Institute of Dental Biomaterials and Bioengineering, Yonsei University College of Dentistry, Seoul 120-752 (Korea, Republic of); Lee, Se-Ho [Brain Korea 21 Project for Medical Science, Yonsei University College of Dentistry, Seoul 120-752 (Korea, Republic of); Department and Research Institute of Dental Biomaterials and Bioengineering, Yonsei University College of Dentistry, Seoul 120-752 (Korea, Republic of); Kim, Kyoung-Nam [Brain Korea 21 Project for Medical Science, Yonsei University College of Dentistry, Seoul 120-752 (Korea, Republic of); Department and Research Institute of Dental Biomaterials and Bioengineering, Yonsei University College of Dentistry, Seoul 120-752 (Korea, Republic of); Kim, Kwang-Mahn [Brain Korea 21 Project for Medical Science, Yonsei University College of Dentistry, Seoul 120-752 (Korea, Republic of); Department and Research Institute of Dental Biomaterials and Bioengineering, Yonsei University College of Dentistry, Seoul 120-752 (Korea, Republic of); Shim, In-Bo [Department of Electronic Physics, Kookmin University, Seoul 136-702 (Korea, Republic of); Lee, Yong-Keun [Brain Korea 21 Project for Medical Science, Yonsei University College of Dentistry, Seoul 120-752 (Korea, Republic of) and Department and Research Institute of Dental Biomaterials and Bioengineering, Yonsei University College of Dentistry, Seoul 120-752 (Korea, Republic of)]. E-mail: leeyk@yumc.yonsei.ac.kr
2005-05-15
We investigated the cytotoxicity of the prepared various ferrites (Fe-, Li-, Ni/Zn/Cu-, Ba-, Sr-, Co-, Co/Ni-ferrites) using MTT assay as well as agar diffusion method. Their cytotoxicity was compared with that of alginate-encapsulated ferrites. In the MTT assay, Fe{sub 3}O{sub 4} and SrFe{sub 12}O{sub 19} ferrite showed the highest cell viability of 90%. Alginate-encapsulated Ba-ferrite was ranked mildly cytotoxic, whereas their ferrite particles were ranked cytotoxic.
The modeling method of diffusion of radio activated materials in clay waste disposals
International Nuclear Information System (INIS)
Saberi, Reza; Sepanloo, Kamran; Alinejad, Majid; Mozaffari, Ali
2017-01-01
New nuclear power plants are necessary to meet today's and future challenges of energy supply. Nuclear power is the only large-scale energy source that takes full responsibility for all its wastes. Nuclear wastes are particularly hazardous and hard to manage relative to different toxic industrial wastes. Three methods are presented and analysed to model the diffusion of the waste from the waste disposal to the bottom surface. For this purpose three software programmes such as ABAQUS, Matlab coding, Geostudio and ArcGIS have been applied.
International Nuclear Information System (INIS)
Higashihara, Tomohiro; Nakata, Kotaro; Hasegawa, Takuma
2006-01-01
Dissolved helium in groundwater is one of the most suitable tracers for the groundwater dating. The diffusion coefficients in aquitard and aquifer were important to estimate an accumulation of the helium in groundwater. However, few papers have been reported about the diffusion of helium in rocks. In this study, effective diffusion coefficients of the helium in sandstones and mudstone were determined using a through-diffusion method. The effective diffusion coefficients of helium were in the range of 1.5 x 10 -10 to 1.1 x 10 -9 m 2 s -1 and larger than those of Br - ions. Geometrical factors for the diffusion of helium were also larger than those for the diffusion of Br - ions. This fact suggests that diffusion path of helium in the rocks is not more restricted than that of Br - ions. The diffusion coefficients of helium were also estimated using the diffusion coefficient of helium in bulk water and formation factors for diffusion of Br - ions. The estimated diffusion coefficients of helium were larger than the effective diffusion coefficients. It is clarified that the effective diffusion coefficients of helium are underestimated by the estimation method using anions. (author)
Diffuse reflectance startigraphy - a new method in the study of loess (?)
József, Szeberényi; Balázs, Bradák; Klaudia, Kiss; József, Kovács; György, Varga; Réka, Balázs; Viczián, István
2017-04-01
The different varieties of loess (and intercalated paleosol layers) together constitute one of the most widespread terrestrial sediments, which was deposited, altered, and redeposited in the course of the changing climatic conditions of the Pleistocene. To reveal more information about Pleistocene climate cycles and/or environments the detailed lithostratigraphical subdivision and classification of the loess variations and paleosols are necessary. Beside the numerous method such as various field measurements, semi-quantitative tests and laboratory investigations, diffuse reflectance spectroscopy (DRS) is one of the well applied method on loess/paleosol sequences. Generally, DRS has been used to separate the detrital and pedogenic mineral component of the loess sections by the hematite/goethite ratio. DRS also has been applied as a joint method of various environmental magnetic investigations such as magnetic susceptibility- and isothermal remanent magnetization measurements. In our study the so-called "diffuse reflectance stratigraphy method" were developed. At First, complex mathematical method was applied to compare the results of the spectral reflectance measurements. One of the most preferred multivariate methods is cluster analysis. Its scope is to group and compare the loess variations and paleosol based on the similarity and common properties of their reflectance curves. In the Second, beside the basic subdivision of the profiles by the different reflectance curves of the layers, the most characteristic wavelength section of the reflectance curve was determined. This sections played the most important role during the classification of the different materials of the section. The reflectance value of individual samples, belonged to the characteristic wavelength were depicted in the function of depth and well correlated with other proxies like grain size distribution and magnetic susceptibility data. The results of the correlation showed the significance of the
Pham, Lan Ngoc; Luu, Boi Van; Phuoc, Hung Duong; Le, Hanh Ngoc Thi; Truong, Hoa Thi; Luu, Phuong Duc; Furuta, Masakazu; Imamura, Kiyoshi; Maeda, Yasuaki
2018-05-01
Candlenut oil (CNO) is a potentially new feedstock for biodiesel (BDF) production. In this paper, a two-step co-solvent method for BDF production from CNO was examined. Firstly, esterification of free fatty acids (FFAs) (7 wt%) present in CNO was carried out using a co-solvent of acetonitrile (30 wt%) and H 2 SO 4 as a catalyst. The content of FFAs was reduced to 0.8 wt% in 1 h at 65°C. Subsequent transesterification of the crude oil produced was carried out using a co-solvent of acetone (20 wt%) and 1 wt% potassium hydroxide (KOH). Ester content of 99.3% was obtained at 40°C in 45 min. The water content in BDF was 0.023% upon purification using vacuum distillation at 5 kPa. The components of CNO BDF were characterized using a Fourier-transform infrared spectrometry and gas chromatography-flame ionization detector. The physicochemical properties of BDF satisfied the ASTM D6751-02 standard. The gaseous exhaust emissions from the diesel engine upon combustion of the BDF blends (B0-B100) with petrodiesel were examined. The emissions of carbon monoxide and hydrocarbons were clearly lower, but that of nitrogen oxides was higher in comparison to those from petro-diesel.
Energy Technology Data Exchange (ETDEWEB)
Ungula, J., E-mail: ungulaj@qwa.ufs.ac.za; Dejene, B.F.
2016-01-01
ZnO nanoparticles were synthesized using a sol–gel method. The effect of solvent medium on the structural, morphological and optical properties of ZnO nanoparticles were investigated using X-ray diffraction (XRD), scanning electron microscopy (SEM), photoluminescence spectroscopy (PL), UV–vis spectroscopy (UV–vis) and Energy-dispersive X-ray spectroscopy ( EDS). The XRD patterns showed single phase hexagonal structure. The crystallite size of as prepared ZnO nanoparticles was found to decrease from 28.1 nm to 10.8 nm with the increase in volume ratio of ethanol in the solvent as peak intensities and sharpness increase with corresponding increase in volume ratio of water. SEM micrographs showed that samples prepared in water medium are fairly spherical which turned to tiny rods with increasing volume ratios of ethanol. A sharp ultraviolet (UV) emission peak centred about 385 nm and a broad green–yellow emission at about 550 nm are observed with PL measurements. The band gap of ZnO decreased from 3.31 to 3.17 eV with an increase in the ethanol composition in the solvent, implying that the optical properties of these materials are clearly affected by the synthesis medium.
Numata, Youhei; Kogo, Atsushi; Udagawa, Yosuke; Kunugita, Hideyuki; Ema, Kazuhiro; Sanehira, Yoshitaka; Miyasaka, Tsutomu
2017-06-07
We developed a new and simple solvent vapor-assisted thermal annealing (VA) procedure which can reduce grain boundaries in a perovskite film for fabricating highly efficient perovskite solar cells (PSCs). By recycling of solvent molecules evaporated from an as-prepared perovskite film as a VA vapor source, named the pot-roast VA (PR-VA) method, finely controlled and reproducible device fabrication was achieved for formamidinium (FA) and methylammonium (MA) mixed cation-halide perovskite (FAPbI 3 ) 0.85 (MAPbBr 3 ) 0.15 . The mixed perovskite was crystallized on a low-temperature prepared brookite TiO 2 mesoporous scaffold. When exposed to very dilute solvent vapor, small grains in the perovskite film gradually unified into large grains, resulting in grain boundaries which were highly reduced and improvement of photovoltaic performance in PSC. PR-VA-treated large grain perovskite absorbers exhibited stable photocurrent-voltage performance with high fill factor and suppressed hysteresis, achieving the best conversion efficiency of 18.5% for a 5 × 5 mm 2 device and 15.2% for a 1.0 × 1.0 cm 2 device.
Nodal integral method for the neutron diffusion equation in cylindrical geometry
International Nuclear Information System (INIS)
Azmy, Y.Y.
1987-01-01
The nodal methodology is based on retaining a higher a higher degree of analyticity in the process of deriving the discrete-variable equations compared to conventional numerical methods. As a result, extensive numerical testing of nodal methods developed for a wide variety of partial differential equations and comparison of the results to conventional methods have established the superior accuracy of nodal methods on coarse meshes. Moreover, these tests have shown that nodal methods are more computationally efficient than finite difference and finite-element methods in the sense that they require shorter CPU times to achieve comparable accuracy in the solutions. However, nodal formalisms and the final discrete-variable equations they produce are, in general, more complicated than their conventional counterparts. This, together with anticipated difficulties in applying the transverse-averaging procedure in curvilinear coordinates, has limited the applications of nodal methods, so far, to Cartesian geometry, and with additional approximations to hexagonal geometry. In this paper the authors report recent progress in deriving and numerically implementing a nodal integral method (NIM) for solving the neutron diffusion equation in cylindrical r-z geometry. Also, presented are comparisons of numerical solutions to two test problems with those obtained by the Exterminator-2 code, which indicate the superior accuracy of the nodal integral method solutions on much coarser meshes
Zendejas, Gerardo; Chiasson, Mike
This paper will propose and explore a method to enhance focal actors' abilities to enroll and control the many social and technical components interacting during the initiation, production, and diffusion of innovations. The reassembling and stabilizing of such components is the challenging goal of the focal actors involved in these processes. To address this possibility, a healthcare project involving the initiation, production, and diffusion of an IT-based innovation will be influenced by the researcher, using concepts from actor network theory (ANT), within an action research methodology (ARM). The experiences using this method, and the nature of enrolment and translation during its use, will highlight if and how ANT can provide a problem-solving method to help assemble the social and technical actants involved in the diffusion of an innovation. Finally, the paper will discuss the challenges and benefits of implementing such methods to attain widespread diffusion.
DEFF Research Database (Denmark)
Nagy, Elisabeth; Justesen, Ulrik Stenz; Eitel, Zsuzsa
2015-01-01
-clavulanic acid, cefoxitin, clindamycin, imipenem, metronidazole, moxifloxacin, piperacillin/tazobactam, tigecycline by agar dilution method previously. The inhibition zones of the same antibiotics including meropenem disc were determined by the disc diffusion on Brucella blood agar supplemented with haemin...
The Nodal Polynomial Expansion method to solve the multigroup diffusion equations
International Nuclear Information System (INIS)
Ribeiro, R.D.M.
1983-03-01
The methodology of the solutions of the multigroup diffusion equations and uses the Nodal Polynomial Expansion Method is covered. The EPON code was developed based upon the above mentioned method for stationary state, rectangular geometry, one-dimensional or two-dimensional and for one or two energy groups. Then, one can study some effects such as the influence of the baffle on the thermal flux by calculating the flux and power distribution in nuclear reactors. Furthermore, a comparative study with other programs which use Finite Difference (CITATION and PDQ5) and Finite Element (CHD and FEMB) Methods was undertaken. As a result, the coherence, feasibility, speed and accuracy of the methodology used were demonstrated. (Author) [pt
Fast Drift and Diffusion in a Class of Isochronous Systems with the Windows Method
Energy Technology Data Exchange (ETDEWEB)
Fortunati, Alessandro, E-mail: alessandro.fortunati@bristol.ac.uk [University of Bristol, School of Mathematics (United Kingdom)
2017-06-15
The aim of the paper is to deal with some peculiar difficulties arising from the use of the geometrical tool known as windows method in the context of the well known problem of Arnold’s diffusion for isochronous nearly-integrable Hamiltonian systems. Despite the simple features of the class of systems at hand, it is possible to show how the absence of an anisochrony term leads to several substantial differences in the application of the method, requiring some additional devices, such as non-equally spaced transition chains and variable windows. As a consequence, we show the existence of a set of unstable orbits, whose drifting time matches, up to a constant, the one obtained via variational methods.
Bahrami, Niloufar; Yonekura, Lina; Linforth, Robert; Carvalho da Silva, Margarida; Hill, Sandra; Penson, Simon; Chope, Gemma; Fisk, Ian Denis
2014-01-01
BACKGROUND Lipids are minor components of flours, but are major determinants of baking properties and end-product quality. To the best of our knowledge, there is no single solvent system currently known that efficiently extracts all non-starch lipids from all flours without the risk of chemical, mechanical or thermal damage. This paper compares nine ambient solvent systems (monophasic and biphasic) with varying polarities: Bligh and Dyer (BD); modified Bligh and Dyer using HCl (BDHCL); modified BD using NaCl (BDNaCl); methanol–chloroform–hexane (3:2:1, v/v); Hara and Radin (hexane–isopropanol, 3:2, v/v); water-saturated n-butanol; chloroform; methanol and hexane for their ability to extract total non-starch lipids (separated by lipid classes) from wheat flour (Triticum aestivum L.). Seven ambient extraction protocols were further compared for their ability to extract total non-starch lipids from three alternative samples: barley flour (Hordeum vulgare L.), maize starch (Zea mays L.) and tapioca starch (Manihot esculenta Crantz). RESULTS For wheat flour the original BD method and those containing HCl or NaCl tended to extract the maximum lipid and a significant correlation between lipid extraction yield (especially the glycolipids and phospholipids) and the polarity of the solvent was observed. For the wider range of samples BD and BD HCl repeatedly offered the maximum extraction yield and using pooled standardized (by sample) data from all flours, total non-starch lipid extraction yield was positively correlated with solvent polarity (r = 0.5682, P starches when compared to the flour samples, which is due to the differences in lipid profiles between the two sample types (flours and starches). PMID:24132804
Energy Technology Data Exchange (ETDEWEB)
Zanette, Rodrigo [Universidade Federal do Rio Grande do Sul (UFRGS), Porto Alegre, RS (Brazil). Programa de Pós-Graduação em Matemática Aplicada; Petersen, Claudio Z.; Tavares, Matheus G., E-mail: rodrigozanette@hotmail.com, E-mail: claudiopetersen@yahoo.com.br, E-mail: matheus.gulartetavares@gmail.com [Universidade Federal de Pelotas (UFPEL), RS (Brazil). Programa de Pós-Graduação em Modelagem Matemática
2017-07-01
We describe in this work the application of the modified power method for solve the multigroup neutron diffusion eigenvalue problem in slab geometry considering two-dimensions for nuclear reactor global calculations. It is well known that criticality calculations can often be best approached by solving eigenvalue problems. The criticality in nuclear reactors physics plays a relevant role since establishes the ratio between the numbers of neutrons generated in successive fission reactions. In order to solve the eigenvalue problem, a modified power method is used to obtain the dominant eigenvalue (effective multiplication factor (K{sub eff})) and its corresponding eigenfunction (scalar neutron flux), which is non-negative in every domain, that is, physically relevant. The innovation of this work is solving the neutron diffusion equation in analytical form for each new iteration of the power method. For solve this problem we propose to apply the Finite Fourier Sine Transform on one of the spatial variables obtaining a transformed problem which is resolved by well-established methods for ordinary differential equations. The inverse Fourier transform is used to reconstruct the solution for the original problem. It is known that the power method is an iterative source method in which is updated by the neutron flux expression of previous iteration. Thus, for each new iteration, the neutron flux expression becomes larger and more complex due to analytical solution what makes propose that it be reconstructed through an polynomial interpolation. The methodology is implemented to solve a homogeneous problem and the results are compared with works presents in the literature. (author)
Application of nonlinear nodal diffusion method for a small research reactor
International Nuclear Information System (INIS)
Jaradat, Mustafa K.; Alawneh, Luay M.; Park, Chang Je; Lee, Byungchul
2014-01-01
Highlights: • We applied nonlinear unified nodal method for 10 MW IAEA MTR benchmark problem. • TRITION–NEWT system was used to obtain two-group burnup dependent cross sections. • The criticality and power distribution compared with reference (IAEA-TECDOC-233). • Comparison between different fuel materials was conducted. • Satisfactory results were provided using UNM for MTR core calculations. - Abstract: Nodal diffusion methods are usually used for LWR calculations and rarely used for research reactor calculations. A unified nodal method with an implementation of the coarse mesh finite difference acceleration was developed for use in plate type research reactor calculations. It was validated for two PWR benchmark problems and then applied for IAEA MTR benchmark problem for static calculations to check the validity and accuracy of the method. This work was conducted to investigate the unified nodal method capability to treat material testing reactor cores. A 10 MW research reactor core is considered with three calculation cases for low enriched uranium fuel depending on the core burnup status of fresh, beginning-of-life, and end-of-life cores. The validation work included criticality calculations, flux distribution, and power distribution; in addition, a comparison between different fuel materials with the same uranium content was conducted. The homogenized two-group cross sections were generated using the TRITON–NEWT system. The results were compared with a reference, which was taken from IAEA-TECDOC-233. The unified nodal method provides satisfactory results for an all-rod out case, and the three-dimensional, two-group diffusion model can be considered accurate enough for MTR core calculations
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....
An artificial nonlinear diffusivity method for supersonic reacting flows with shocks
Fiorina, B.; Lele, S. K.
2007-03-01
A computational approach for modeling interactions between shocks waves, contact discontinuities and reactions zones with a high-order compact scheme is investigated. To prevent the formation of spurious oscillations around shocks, artificial nonlinear viscosity [A.W. Cook, W.H. Cabot, A high-wavenumber viscosity for high resolution numerical method, J. Comput. Phys. 195 (2004) 594-601] based on high-order derivative of the strain rate tensor is used. To capture temperature and species discontinuities a nonlinear diffusivity based on the entropy gradient is added. It is shown that the damping of 'wiggles' is controlled by the model constants and is largely independent of the mesh size and the shock strength. The same holds for the numerical shock thickness and allows a determination of the L2 error. In the shock tube problem, with fluids of different initial entropy separated by the diaphragm, an artificial diffusivity is required to accurately capture the contact surface. Finally, the method is applied to a shock wave propagating into a medium with non-uniform density/entropy and to a CJ detonation wave. Multi-dimensional formulation of the model is presented and is illustrated by a 2D oblique wave reflection from an inviscid wall, by a 2D supersonic blunt body flow and by a Mach reflection problem.
International Nuclear Information System (INIS)
Cartier, J.
2006-04-01
This thesis focuses on mathematical analysis, numerical resolution and modelling of the transport equations. First of all, we deal with numerical approximation of the solution of the transport equations by using a mixed-hybrid scheme. We derive and study a mixed formulation of the transport equation, then we analyse the related variational problem and present the discretization and the main properties of the scheme. We particularly pay attention to the behavior of the scheme and we show its efficiency in the diffusion limit (when the mean free path is small in comparison with the characteristic length of the physical domain). We present academical benchmarks in order to compare our scheme with other methods in many physical configurations and validate our method on analytical test cases. Unstructured and very distorted meshes are used to validate our scheme. The second part of this thesis deals with two transport problems. The first one is devoted to the study of diffusion due to boundary conditions in a transport problem between two plane plates. The second one consists in modelling and simulating radiative transfer phenomenon in case of the industrial context of inertial confinement fusion. (author)
Sun, HongGuang; Liu, Xiaoting; Zhang, Yong; Pang, Guofei; Garrard, Rhiannon
2017-09-01
Fractional-order diffusion equations (FDEs) extend classical diffusion equations by quantifying anomalous diffusion frequently observed in heterogeneous media. Real-world diffusion can be multi-dimensional, requiring efficient numerical solvers that can handle long-term memory embedded in mass transport. To address this challenge, a semi-discrete Kansa method is developed to approximate the two-dimensional spatiotemporal FDE, where the Kansa approach first discretizes the FDE, then the Gauss-Jacobi quadrature rule solves the corresponding matrix, and finally the Mittag-Leffler function provides an analytical solution for the resultant time-fractional ordinary differential equation. Numerical experiments are then conducted to check how the accuracy and convergence rate of the numerical solution are affected by the distribution mode and number of spatial discretization nodes. Applications further show that the numerical method can efficiently solve two-dimensional spatiotemporal FDE models with either a continuous or discrete mixing measure. Hence this study provides an efficient and fast computational method for modeling super-diffusive, sub-diffusive, and mixed diffusive processes in large, two-dimensional domains with irregular shapes.
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.
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.
International Nuclear Information System (INIS)
Budi Setiawan
2007-01-01
To estimate the safety assessment around the disposal facility, the interaction behavior of radionuclides/metal ions into organic material (such as humic acids) exist in natural water becomes an important study. To avoid the effect of heterogeneous composition of humic acid, polyacrylic acids (abbrev. APA) was used as are representative of homogeneous polymeric weak acid. The experiments have been carried out by solvent extraction and ion exchange methods to find out the suitable method for the study of complex formation of Fe(II) with humic acid(AH) and APA. The solvent extraction experiment has been done by using diphenylthiocarbazone (dithizone) in CCl 4 and C Fe(II) were 10 -8 M to 10 -5 M, pH around 5 and I=0.1M NaCI. In ionic exchange experiment, C Fe(II) were 10 -8 to 10 -4 M, pH from 4.8 to 5.5 in I=0.1M NaCl. The apparent complex formation constant is defined as β α = [ML]/([M][R]), where [M] and [ML] are concentration of free and bound of Fe(II) and [R] is the concentration of dissociated carboxylic group in macromolecules of PAA. The results shown that, for solvent extraction experiments, variable concentration of Fe(II) had no appreciable influence on the distribution ratio of Fe(II)-polyacrylate at the tracer concentration with the log D to be 1.32 ± 0.03 (pcH 5.25). At macro concentration, the distribution ratio of Fe(II) becomes smaller due to oxidation and obtained log D value to be 1.04 ± 0.07 (pcH 5.34). An interest kind was observed at higher PAA concentration, the distribution ratio curve becomes higher presumably due to the problem on redox sensitive characteristic of Fe(II) and/or coagulation of Fe(II)-polyacrylate at the interface of aqueous-organic phases. In case of ionic exchange method, the plot of I/Kd versus [R] gives a straight line result indicating this method is appropriate and more superior compare than solvent extraction method to determine the complex formation constant. (author)
Solution of two group neutron diffusion equation by using homotopy analysis method
International Nuclear Information System (INIS)
Cavdar, S.
2010-01-01
The Homotopy Analysis Method (HAM), proposed in 1992 by Shi Jun Liao and has been developed since then, is based on differential geometry as well as homotopy which is a fundamental concept in topology. It has proved to be useful for obtaining series solutions of many such problems involving algebraic, linear/non-linear, ordinary/partial differential equations, differential-integral equations, differential-difference equations, and coupled equations of them. Briefly, through HAM, it is possible to construct a continuous mapping of an initial guess approximation to the exact solution of the equation of concern. An auxiliary linear operator is chosen to construct such kind of a continuous mapping and an auxiliary parameter is used to ensure the convergence of series solution. We present the solutions of two-group neutron diffusion equation through HAM in this work. We also compare the results with that obtained by other well-known solution analytical and numeric methods.
On the application of finite element method in the solution of steady state diffusion equation
International Nuclear Information System (INIS)
Ono, S.
1982-01-01
The solution of the steady state neutron diffusion equation is obtained by using the finite element method. Specifically the variational approach is used for one dimensional problems and the weighted residual method (Galerkin) for one and two dimensional problems. The spatial domain is divided into retangular elements and the neutron flux is approximated by linear (one dimensional case), and bilinear (two-dimensional case) functions. Numerical results are obtained with a FORTRAN IV computer program and compared with those obtained by the finite difference CITATION code. The results show that linear or bilinear functions, do not satisfactorily describe the differential parameters in highly heterogeneous reactor cases, but provide good results for integral parameters such as multiplication factor. (Author) [pt
Error analysis of semidiscrete finite element methods for inhomogeneous time-fractional diffusion
Jin, B.; Lazarov, R.; Pasciak, J.; Zhou, Z.
2014-01-01
© 2014 Published by Oxford University Press on behalf of the Institute of Mathematics and its Applications. All rights reserved. We consider the initial-boundary value problem for an inhomogeneous time-fractional diffusion equation with a homogeneous Dirichlet boundary condition, a vanishing initial data and a nonsmooth right-hand side in a bounded convex polyhedral domain. We analyse two semidiscrete schemes based on the standard Galerkin and lumped mass finite element methods. Almost optimal error estimates are obtained for right-hand side data f (x, t) ε L∞ (0, T; Hq(ω)), ≤1≥ 1, for both semidiscrete schemes. For the lumped mass method, the optimal L2(ω)-norm error estimate requires symmetric meshes. Finally, twodimensional numerical experiments are presented to verify our theoretical results.
Error analysis of semidiscrete finite element methods for inhomogeneous time-fractional diffusion
Jin, B.
2014-05-30
© 2014 Published by Oxford University Press on behalf of the Institute of Mathematics and its Applications. All rights reserved. We consider the initial-boundary value problem for an inhomogeneous time-fractional diffusion equation with a homogeneous Dirichlet boundary condition, a vanishing initial data and a nonsmooth right-hand side in a bounded convex polyhedral domain. We analyse two semidiscrete schemes based on the standard Galerkin and lumped mass finite element methods. Almost optimal error estimates are obtained for right-hand side data f (x, t) ε L∞ (0, T; Hq(ω)), ≤1≥ 1, for both semidiscrete schemes. For the lumped mass method, the optimal L2(ω)-norm error estimate requires symmetric meshes. Finally, twodimensional numerical experiments are presented to verify our theoretical results.
International Nuclear Information System (INIS)
Itagaki, Masafumi; Sahashi, Naoki.
1996-01-01
The multiple reciprocity method (MRM) in conjunction with the boundary element method has been employed to solve one-group eigenvalue problems described by the three-dimensional (3-D) neutron diffusion equation. The domain integral related to the fission source is transformed into a series of boundary-only integrals, with the aid of the higher order fundamental solutions based on the spherical and the modified spherical Bessel functions. Since each degree of the higher order fundamental solutions in the 3-D cases has a singularity of order (1/r), the above series of boundary integrals requires additional terms which do not appear in the 2-D MRM formulation. The critical eigenvalue itself can be also described using only boundary integrals. Test calculations show that Wielandt's spectral shift technique guarantees rapid and stable convergence of 3-D MRM computations. (author)
Solvent cleanup using base-treated silica gel solid adsorbent
International Nuclear Information System (INIS)
Tallent, O.K.; Mailen, J.C.; Pannell, K.D.
1984-06-01
A solvent cleanup method using silica gel columns treated with either sodium hydroxide (NaOH) or lithium hydroxide (LiOH) has been investigated. Its effectiveness compares favorably with that of traditional wash methods. After treatment with NaOH solution, the gels adsorb HNO 3 , dibutyl phosphate (DBP), UO 2 2+ , Pu 4+ , various metal-ion fission products, and other species from the solvent. Adsorption mechanisms include neutralization, hydrolysis, polymerization, and precipitation, depending on the species adsorbed. Sodium dibutyl phosphate, which partially distributes to the solvent from the gels, can be stripped with water; the stripping coefficient ranges from 280 to 540. Adsorption rates are diffusion controlled such that temperature effects are relatively small. Recycle of the gels is achieved either by an aqueous elution and recycle sequence or by a thermal treatment method, which may be preferable. Potential advantages of this solvent cleanup method are that (1) some operational problems are avoided and (2) the amount of NaNO 3 waste generated per metric ton of nuclear fuel reprocessed would be reduced significantly. 19 references, 6 figures, 12 tables
Salminen, Juha-Pekka
2003-06-01
In this study, I investigated the effects of different methods of sample drying and storage, and the choice of extraction solvent and analysis method on the concentrations of 14 individual hydrolyzable tannins (HTs), and insoluble ellagitannins in birch (Betula pubescens) leaves. Freeze- and vacuum-drying of birch leaves were found to provide more reliable results than air- or oven-drying. Storage of leaves at -20 degrees C for 3 months before freeze-drying did not cause major changes in tannin content, although levels of 1,2,3,4,6-penta-O-galloylglucose and isostrictinin were altered. Storage of dried leaf material at -20 degrees C is preferred because 1 year storage of freeze-dried leaves at 4 degrees C and at room temperature decreased the concentration of the pedunculagin derivative, one of the main ellagitannins of birch. Furthermore, storage at room temperature increased the levels of isostrictinin and 2,3-(S)-HHDP-glucose, indicating possible HT catabolism. Of the extraction solvents tested, aqueous acetone was superior to pure acetone, or aqueous or pure methanol. The addition of 0.1% ascorbic acid into 70% acetone significantly increased the yield of ellagitannins. presumably by preventing their oxidation. By comparing the conventional rhodanine assay and the HPLC-ESI-MS assay for quantification of leaf galloylglucoses, the former tends to underestimate total concentrations of galloylglucoses in birch leaf extract. On the basis of the outcomes of all the method and solvent comparisons, their suitability for qualitative and quantitative analysis of plant HTs is discussed, emphasizing that each plant species, with its presumably unique HT composition, is likely to have a unique combination of ideal conditions for tissue preservation and extraction.
Identification of Yeast Species In the Oral Cavity of Iranian Soldiers By Disk Diffusion Method
Directory of Open Access Journals (Sweden)
M. Imami
2008-02-01
Full Text Available Background:The disk diffusion method for identification of yeasts species was performed based on different but distinct susceptibilities of yeasts spp.to chemicals:janus green, ethidium bromide,2,3,5-triphenyltetrazolium chloride, brilliant green, cycloheximide and rhodamine 6G. Methods: Atotal of 568 Iranian soldiers went under study for isolation and identification of Yeast species from their oral cavity. Asterile swab was used for each individual and specimens were collected from the nasopharynx region, then inoculated to petri dishes containing Sabouraud Dextrose Agar and incubated for 48 hrs at 37 °C. All colonies were counted and stocked in distilled water and stored in a refrigerator for further analysis. The yeasts were identified by the “disk diffusion test” [6,8]. This is a simple, rapid, accurate, and inexpensive technique presented by Sobczak [8]. By this method we identified yeast species within 24-48 hrs. Results: 51.4% of petri dishes were positive for yeast species and 318 strains were identified. Candida albicans, Candida kefyr, Candida tropicalis and Candida guilliermondii were the most common yeast species isolated from the oral cavity of soldiers. Conclusion: We used this method because of its simplicity and other beneficial characteristics for rapid identification of large and numerous isolates and the results were compared with other morphological characters such as chlamydospore and germ tube production. In addition,we used some type strains (Candida parapsilosis: PTCC 5089,Candida tropicalis: PTCC 5028,Saccharomyces cerevisiae:PTCC 5052,Candida lipolytica: PTCC 5063,Candida lipolytica:PTCC 5064,and the results were acceptable.
Convergence of methods for coupling of microscopic and mesoscopic reaction–diffusion simulations
Flegg, Mark B.; Hellander, Stefan; Erban, Radek
2015-01-01
© 2015 Elsevier Inc. In this paper, three multiscale methods for coupling of mesoscopic (compartment-based) and microscopic (molecular-based) stochastic reaction-diffusion simulations are investigated. Two of the three methods that will be discussed in detail have been previously reported in the literature; the two-regime method (TRM) and the compartment-placement method (CPM). The third method that is introduced and analysed in this paper is called the ghost cell method (GCM), since it works by constructing a "ghost cell" in which molecules can disappear and jump into the compartment-based simulation. Presented is a comparison of sources of error. The convergent properties of this error are studied as the time step δ. t (for updating the molecular-based part of the model) approaches zero. It is found that the error behaviour depends on another fundamental computational parameter h, the compartment size in the mesoscopic part of the model. Two important limiting cases, which appear in applications, are considered:. (i)δt→0 and h is fixed;(ii)δt→0 and h→0 such that δt/h is fixed. The error for previously developed approaches (the TRM and CPM) converges to zero only in the limiting case (ii), but not in case (i). It is shown that the error of the GCM converges in the limiting case (i). Thus the GCM is superior to previous coupling techniques if the mesoscopic description is much coarser than the microscopic part of the model.
Convergence of methods for coupling of microscopic and mesoscopic reaction–diffusion simulations
Flegg, Mark B.
2015-05-01
© 2015 Elsevier Inc. In this paper, three multiscale methods for coupling of mesoscopic (compartment-based) and microscopic (molecular-based) stochastic reaction-diffusion simulations are investigated. Two of the three methods that will be discussed in detail have been previously reported in the literature; the two-regime method (TRM) and the compartment-placement method (CPM). The third method that is introduced and analysed in this paper is called the ghost cell method (GCM), since it works by constructing a "ghost cell" in which molecules can disappear and jump into the compartment-based simulation. Presented is a comparison of sources of error. The convergent properties of this error are studied as the time step δ. t (for updating the molecular-based part of the model) approaches zero. It is found that the error behaviour depends on another fundamental computational parameter h, the compartment size in the mesoscopic part of the model. Two important limiting cases, which appear in applications, are considered:. (i)δt→0 and h is fixed;(ii)δt→0 and h→0 such that δt/h is fixed. The error for previously developed approaches (the TRM and CPM) converges to zero only in the limiting case (ii), but not in case (i). It is shown that the error of the GCM converges in the limiting case (i). Thus the GCM is superior to previous coupling techniques if the mesoscopic description is much coarser than the microscopic part of the model.
Directory of Open Access Journals (Sweden)
Tong Liu
2015-01-01
Full Text Available Highly dispersed crystalline Ru nanoparticles (NPs were successfully immobilized inside the pores of MIL-101 by a double solvents method (DSM. HRTEM clearly demonstrated the uniform distribution of the ultrafine Ru NPs throughout the interior cavities of MIL-101. The synthesized Ru@MIL-101 catalyst was also characterized by X-ray diffraction (XRD, N2 adsorption desorption, and ICP-AES. The catalytic test indicated that the Ru NPs supported MIL-101 material exhibited exceedingly high activity and excellent durability for hydrogen generation from the catalytic hydrolysis of amine boranes.
Jackson, Bob; Silgram, Martyn; Quinton, John
2010-05-01
Recent UK government-funded research has shown that compacted, unvegetated tramlines wheelings can represent an important source and transport pathway, which can account for 80% of surface runoff, sediment and phosphorus losses to edge-of-field from cereals on moderate slopes. For example, recent research found 5.5-15.8% of rainfall lost as runoff, and losses of 0.8-2.9 kg TP/ha and 0.3-4.8 T/ha sediment from tramline wheelings. When compaction was released by shallow cultivation, runoff was reduced to 0.2-1.7% of rainfall with losses of 0.0-0.2 kg TP/ha and 0.003-0.3 T/ha sediment respectively i.e. close to reference losses from control areas without tramlines. Recent independent assessments using novel tracer techniques have also shown that tramline wheelings can represent important sediment sources at river catchment scale. In response to these latest findings, a new project is now underway investigating the most cost-effective and practical ways of operationalising methods for managing tramline wheelings in autumn-sown cereal systems to reduce the risk of soil compaction from the autumn spray operation and the associated risk of surface runoff and diffuse pollution loss of sediment, phosphorus and nitrogen to edge of field. Research is focusing on the over-winter period when soils are close to field capacity and the physical protection of the soil surface granted by growing crop is limited. This paper outlines this new multi-disciplinary project and associated methodologies, which include hillslope-scale event-based evaluations of the effectiveness of novel mitigation methods on surface runoff and diffuse pollution losses to edge of field, assessments of the economic and practical viability of mitigation methods, and modelling the impact on water quality of implementation of the most promising techniques at both farm and catchment scale. The study involves a large consortium with 20 partners, including many industrial organisations representing tractor, crop
Patel, Jitendra Kumar; Natarajan, Ganesh
2018-05-01
We present an interpolation-free diffuse interface immersed boundary method for multiphase flows with moving bodies. A single fluid formalism using the volume-of-fluid approach is adopted to handle multiple immiscible fluids which are distinguished using the volume fractions, while the rigid bodies are tracked using an analogous volume-of-solid approach that solves for the solid fractions. The solution to the fluid flow equations are carried out using a finite volume-immersed boundary method, with the latter based on a diffuse interface philosophy. In the present work, we assume that the solids are filled with a "virtual" fluid with density and viscosity equal to the largest among all fluids in the domain. The solids are assumed to be rigid and their motion is solved using Newton's second law of motion. The immersed boundary methodology constructs a modified momentum equation that reduces to the Navier-Stokes equations in the fully fluid region and recovers the no-slip boundary condition inside the solids. An implicit incremental fractional-step methodology in conjunction with a novel hybrid staggered/non-staggered approach is employed, wherein a single equation for normal momentum at the cell faces is solved everywhere in the domain, independent of the number of spatial dimensions. The scalars are all solved for at the cell centres, with the transport equations for solid and fluid volume fractions solved using a high-resolution scheme. The pressure is determined everywhere in the domain (including inside the solids) using a variable coefficient Poisson equation. The solution to momentum, pressure, solid and fluid volume fraction equations everywhere in the domain circumvents the issue of pressure and velocity interpolation, which is a source of spurious oscillations in sharp interface immersed boundary methods. A well-balanced algorithm with consistent mass/momentum transport ensures robust simulations of high density ratio flows with strong body forces. The
On the coupling between molecular diffusion and solvation shell exchange
DEFF Research Database (Denmark)
Møller, Klaus Braagaard; Rey, Rossend; Masia, Marco
2005-01-01
The connection between diffusion and solvent exchanges between first and second solvation shells is studied by means of molecular dynamics simulations and analytic calculations, with detailed illustrations for water exchange for the Li+ and Na+ ions, and for liquid argon. First, two methods...
Han, Xu; Suo, Shiteng; Sun, Yawen; Zu, Jinyan; Qu, Jianxun; Zhou, Yan; Chen, Zengai; Xu, Jianrong
2017-03-01
To compare four methods of region-of-interest (ROI) placement for apparent diffusion coefficient (ADC) measurements in distinguishing low-grade gliomas (LGGs) from high-grade gliomas (HGGs). Two independent readers measured ADC parameters using four ROI methods (single-slice [single-round, five-round and freehand] and whole-volume) on 43 patients (20 LGGs, 23 HGGs) who had undergone 3.0 Tesla diffusion-weighted imaging and time required for each method of ADC measurements was recorded. Intraclass correlation coefficients (ICCs) were used to assess interobserver variability of ADC measurements. Mean and minimum ADC values and time required were compared using paired Student's t-tests. All ADC parameters (mean/minimum ADC values of three single-slice methods, mean/minimum/standard deviation/skewness/kurtosis/the10 th and 25 th percentiles/median/maximum of whole-volume method) were correlated with tumor grade (low versus high) by unpaired Student's t-tests. Discriminative ability was determined by receiver operating characteristic curves. All ADC measurements except minimum, skewness, and kurtosis of whole-volume ROI differed significantly between LGGs and HGGs (all P determination methods. Whole-volume histogram analysis did not yield better results than single-slice methods and took longer. Mean ADC value derived from single-round ROI is the most optimal parameter for differentiating LGGs from HGGs. 3 J. Magn. Reson. Imaging 2017;45:722-730. © 2016 International Society for Magnetic Resonance in Medicine.
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Tsili, Athina C., E-mail: a_tsili@yahoo.gr [Department of Clinical Radiology, Medical School, University of Ioannina, University Campus, 45110, Ioannina (Greece); Ntorkou, Alexandra, E-mail: alexdorkou@hotmail.com [Department of Clinical Radiology, Medical School, University of Ioannina, University Campus, 45110, Ioannina (Greece); Astrakas, Loukas, E-mail: astrakas@uoi.gr [Department of Medical Physics, Medical School, University of Ioannina, University Campus, 45110, Ioannina (Greece); Xydis, Vasilis, E-mail: vxydis@cc.uoi.gr [Department of Clinical Radiology, Medical School, University of Ioannina, University Campus, 45110, Ioannina (Greece); Tsampalas, Stavros, E-mail: stamp@gmail.com [Department of Urology, Medical School, University of Ioannina, University Campus, 45110, Ioannina (Greece); Sofikitis, Nikolaos, E-mail: akrosnin@hotmail.com [Department of Urology, Medical School, University of Ioannina, University Campus, 45110, Ioannina (Greece); Argyropoulou, Maria I., E-mail: margyrop@cc.uoi.gr [Department of Clinical Radiology, Medical School, University of Ioannina, University Campus, 45110, Ioannina (Greece)
2017-04-15
Highlights: • Seminomas have lower mean ADC compared to NSGCNs. • Round ROI is accurate in characterizing TGCNS. • ROI shape has no significant effect on interobserver variability. - Abstract: Introduction: To evaluate the difference in apparent diffusion coefficient (ADC) measurements at diffusion-weighted (DW) magnetic resonance imaging of differently shaped regions-of-interest (ROIs) in testicular germ cell neoplasms (TGCNS), the diagnostic ability of differently shaped ROIs in differentiating seminomas from nonseminomatous germ cell neoplasms (NSGCNs) and the interobserver variability. Materials and methods: Thirty-three TGCNs were retrospectively evaluated. Patients underwent MR examinations, including DWI on a 1.5-T MR system. Two observers measured mean tumor ADCs using four distinct ROI methods: round, square, freehand and multiple small, round ROIs. The interclass correlation coefficient was analyzed to assess interobserver variability. Statistical analysis was used to compare mean ADC measurements among observers, methods and histologic types. Results: All ROI methods showed excellent interobserver agreement, with excellent correlation (P < 0.001). Multiple, small ROIs provided the lower mean ADC in TGCNs. Seminomas had lower mean ADC compared to NSGCNs for each ROI method (P < 0.001). Round ROI proved the most accurate method in characterizing TGCNS. Conclusion: Interobserver variability in ADC measurement is excellent, irrespective of the ROI shape. Multiple, small round ROIs and round ROI proved the more accurate methods for ADC measurement in the characterization of TGCNs and in the differentiation between seminomas and NSGCNs, respectively.
Experience with the Incomplete Cholesky Conjugate Gradient method in a diffusion code
International Nuclear Information System (INIS)
Hoebel, W.
1985-01-01
For the numerical solution of sparse systems of linear equations arising from finite difference approximation of the multidimensional neutron diffusion equation fast methods are needed. Effective algorithms for scalar computers may not be likewise suitable on vector computers. In the improved version DIXY2 of the Karlsruhe two-dimensional neutron diffusion code for rectangular geometries an Incomplete Cholesky Conjugate Gradient (ICCG) algorithm has been combined with the originally implemented Cyclically Reduced 4-Lines SOR (CR4LSOR) inner iteration method. The combined procedure is automatically activated for slowly converging applications, thus leading to a drastic reduction of iterations as well as CPU-times on a scalar computer. In a follow-up benchmark study necessary modifications to ICCG and CR4LSOR for their use on a vector computer were investigated. It was found that a modified preconditioning for the ICCG algorithm restricted to the block diagonal matrix is an effective method both on scalar and vector computers. With a splitting of the 9-band-matrix in two triangular Cholesky matrices necessary inversions are performed on a scalar machine by recursive forward and backward substitutions. On vector computers an additional factorization of the triangular matrices into four bidiagonal matrices enables Buneman reduction and the recursive inversion is restricted to a small system. A similar strategy can be realized with CR4LSOR if the unvectorizable Gauss-Seidel iteration is replaced by Double Jacobi and Buneman technique for a vector computer. Compared to single line blocking over the original mesh the cyclical 4-lines reduction of the DIXY inner iteration scheme reduces numbers of iterations and CPU-times considerably
Experience with the incomplete Cholesky conjugate gradient method in a diffusion code
International Nuclear Information System (INIS)
Hoebel, W.
1986-01-01
For the numerical solution of sparse systems of linear equations arising from the finite difference approximation of the multidimensional neutron diffusion equation, fast methods are needed. Effective algorithms for scalar computers may not be likewise suitable on vector computers. In the improved version (DIXY2) of the Karlsruhe two-dimensional neutron diffusion code for rectangular geometries, an incomplete Cholesky conjugate gradient (ICCG) algorithm has been combined with the originally implemented cyclically reduced four-line successive overrelaxation (CR4LSOR) inner iteration method. The combined procedure is automatically activated for slowly converging applications, thus leading to a drastic reduction of iterations as well as CPU times on a scalar computer. In a follow-up benchmark study, necessary modifications to ICCG and CR4LSOR for use on a vector computer were investigated. It was found that a modified preconditioning for the ICCG algorithm restricted to the block diagonal matrix is an effective method both on scalar and vector computers. With a splitting of the nine-band matrix in two triangular Cholesky matrices, necessary inversions are performed on a scalar machine by recursive forward and backward substitutions. On vector computers an additional factorization of the triangular matrices into four bidiagonal matrices enables Buneman reduction, and the recursive inversion is restricted to a small system. A similar strategy can be realized with CR4LSOR if the unvectorizable Gauss-eidel iteration is replaced by Double Jacobi and Buneman techniques for a vector computer. Compared to single-line blocking over the original mesh, the cyclical four-line reduction of the DIXY inner iteration scheme reduces numbers of iterations and CPU times considerably
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...
Hong, Shiqi; Shen, Shoucang; Tan, David Cheng Thiam; Ng, Wai Kiong; Liu, Xueming; Chia, Leonard S O; Irwan, Anastasia W; Tan, Reginald; Nowak, Steven A; Marsh, Kennan; Gokhale, Rajeev
2016-01-01
Encapsulation of drugs in mesoporous silica using co-spray drying process has been recently explored as potential industrial method. However, the impact of spray drying on manufacturability, physiochemical stability and bioavailability in relation to conventional drug load processes are yet to be fully investigated. Using a 2(3) factorial design, this study aims to investigate the effect of drug-loading process (co-spray drying and solvent impregnation), mesoporous silica pore size (SBA-15, 6.5 nm and MCM-41, 2.5 nm) and percentage drug load (30% w/w and 50% w/w) on material properties, crystallinity, physicochemical stability, release profiles and bioavailability of fenofibrate (FEN) loaded into mesoporous silica. From the scanning electronic microscopy (SEM) images, powder X-ray diffraction and Differential scanning calorimetry measurements, it is indicated that the co-spray drying process was able to load up to 50% (w/w) FEN in amorphous form onto the mesoporous silica as compared to the 30% (w/w) for solvent impregnation. The in vitro dissolution rate of the co-spray dried formulations was also significantly (p = 0.044) better than solvent impregnated formulations at the same drug loading. Six-month accelerated stability test at 40 °C/75 RH in open dish indicated excellent physical and chemical stability of formulations prepared by both methods. The amorphous state of FEN and the enhanced dissolution profiles were well preserved, and very low levels of degradation were detected after storage. The dog data for the three selected co-spray-dried formulations revealed multiple fold increment in FEN bioavailability compared to the reference crystalline FEN. These results validate the viability of co-spray-dried mesoporous silica formulations with high amorphous drug load as potential drug delivery systems for poorly water soluble drugs.
International Nuclear Information System (INIS)
Marchive, Daniel; Treheux, Daniel; Guiraldenq, Pierre
1976-01-01
The ferritic action of tin for a 18-10 stainless steel has been measured by two different methods: the first is based on the diffusion couple method and the graphical representation of compositions in a diagram α/α + γ/γ corresponding to ferrite and austenitic elements of the steel. In the second method, ferrite formation is analyzed in small ingots prepared with different chromium and tin concentrations. Ferrite coefficient of tin, compared to chromium is 0.25 with diffusion couples and this value is in good agreement with the classical method [fr
Jain, Sonal
2018-01-01
In this paper, we aim to use the alternative numerical scheme given by Gnitchogna and Atangana for solving partial differential equations with integer and non-integer differential operators. We applied this method to fractional diffusion model and fractional Buckmaster models with non-local fading memory. The method yields a powerful numerical algorithm for fractional order derivative to implement. Also we present in detail the stability analysis of the numerical method for solving the diffusion equation. This proof shows that this method is very stable and also converges very quickly to exact solution and finally some numerical simulation is presented.