pyIAST: Ideal adsorbed solution theory (IAST) Python package
NASA Astrophysics Data System (ADS)
Simon, Cory M.; Smit, Berend; Haranczyk, Maciej
2016-03-01
Ideal adsorbed solution theory (IAST) is a widely-used thermodynamic framework to readily predict mixed-gas adsorption isotherms from a set of pure-component adsorption isotherms. We present an open-source, user-friendly Python package, pyIAST, to perform IAST calculations for an arbitrary number of components. pyIAST supports several common analytical models to characterize the pure-component isotherms from experimental or simulated data. Alternatively, pyIAST can use numerical quadrature to compute the spreading pressure for IAST calculations by interpolating the pure-component isotherm data. pyIAST can also perform reverse IAST calculations, where one seeks the required gas phase composition to yield a desired adsorbed phase composition.
Munakata, K.; Nakamura, A.; Kawamura, Y.
2015-03-15
The authors have applied the isotherm equations derived from the reactive vacancy solution theory (RVST) to correlation of experimental and highly non-ideal adsorption isotherms of hydrogen and deuterium on a mordenite adsorbent, and have examined the ability of the isotherm equations to match this correlation. Several isotherm equations such as Langmuir, Freundlich, Toth, Vacancy Solution Theory and so forth were also tested, but they did not work. For the Langmuir-Freundlich equation tests have indicated that its 'ability to correlate' of the adsorption isotherms is not satisfactory. For the multi-site Langmuir-Freundlich (MSLF) equation the correlation of the isotherms appears to be somewhat improved but remains unsatisfactory. The results show that the isotherm equations derived from RVST can better correlate the experimental isotherms.
Bai, Peng; Tsapatsis, Michael; Siepmann, J Ilja
2012-11-01
Configurational-bias Monte Carlo (CBMC) simulations in the isobaric-isothermal version of the Gibbs ensemble (GE) were carried out to probe the adsorption from aqueous solutions of methanol and/or ethanol onto silicalite-1. This methodology does require neither specification of the chemical potential nor any reference to activity models based on experimental data. The CBMC-GE methodology can be applied to the complete range of mixture compositions from pure water to pure alcohols and can also be used when multiple solute types are present at high concentration. The simulations demonstrate high selectivities for the alcohols (α(ethanol) > α(methanol)) almost over the entire composition range. The ideal adsorbed solution theory is found to substantially underpredict the amount of sorbed water and leads to very large errors for low alcohol solution concentrations. The simulations indicate that, at lower loadings, the adsorbed alcohol molecules can serve as seeds for water adsorption but, at higher loadings, alcohols displace water molecules from their preferred region.
NASA Astrophysics Data System (ADS)
Cheng, Huiyuan; Lei, Guangping
2016-09-01
The molecular simulations (Grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations) combined with ideal adsorbed solution theory (IAST) are adopted to investigate the adsorption of CO2, CH4 and their mixture in multilayer graphene nanostructure. The effects of pressure, temperature and pre-adsorbed water on the separation behaviors are examined. The IAST accurately predict the loading of two species, but it has a slight deviation for the selectivity predictions. It is beneficial to the CO2/CH4 mixture separation by reducing temperature or pre-adsorbing some water. Due to additional adsorbate-H2O interactions, the diffusivities of two species drop down as the pre-adsorbed water content increases.
Linear transport models for adsorbing solutes
NASA Astrophysics Data System (ADS)
Roth, K.; Jury, W. A.
1993-04-01
A unified linear theory for the transport of adsorbing solutes through soils is presented and applied to analyze movement of napropamide through undisturbed soil columns. The transport characteristics of the soil are expressed in terms of the travel time distribution of the mobile phase which is then used to incorporate local interaction processes. This approach permits the analysis of all linear transport processes, not only the small subset for which a differential description is known. From a practical point of view, it allows the direct use of measured concentrations or fluxes of conservative solutes to characterize the mobile phase without first subjecting them to any model. For complicated flow regimes, this may vastly improve the identification of models and estimation of their parameters for the local adsorption processes.
Continuum elastic theory of adsorbate vibrational relaxation
NASA Astrophysics Data System (ADS)
Lewis, Steven P.; Pykhtin, M. V.; Mele, E. J.; Rappe, Andrew M.
1998-01-01
An analytical theory is presented for the damping of low-frequency adsorbate vibrations via resonant coupling to the substrate phonons. The system is treated classically, with the substrate modeled as a semi-infinite elastic continuum and the adsorbate overlayer modeled as an array of point masses connected to the surface by harmonic springs. The theory provides a simple expression for the relaxation rate in terms of fundamental parameters of the system: γ=mω¯02/AcρcT, where m is the adsorbate mass, ω¯0 is the measured frequency, Ac is the overlayer unit-cell area, and ρ and cT are the substrate mass density and transverse speed of sound, respectively. This expression is strongly coverage dependent, and predicts relaxation rates in excellent quantitative agreement with available experiments. For a half-monolayer of carbon monoxide on the copper (100) surface, the predicted damping rate of in-plane frustrated translations is 0.50×1012s-1, as compared to the experimental value of (0.43±0.07)×1012s-1. Furthermore it is shown that, for all coverages presently accessible to experiment, adsorbate motions exhibit collective effects which cannot be treated as stemming from isolated oscillators.
NASA Astrophysics Data System (ADS)
Tovbin, Yu. K.
2016-08-01
A molecular statistical theory for calculating the linear tension of small multicomponent droplets in two-dimensional adsorption systems is developed. The theory describes discrete distributions of molecules in space (on a scale comparable to molecular size) and continuous distributions of molecules (at short distances inside cells) in their translational and vibrational motions. Pair intermolecular interaction potentials (the Mie type potential) in several coordination spheres are considered. For simplicity, it is assumed that distinctions in the sizes of mixture components are slight and comparable to the sizes of adsorbent adsorption centers. Expressions for the pressure tensor components inside small droplets on the heterogeneous surface of an adsorbent are obtained, allowing calculations of the thermodynamic characteristics of a vapor-fluid interface, including linear tension. Problems in refining the molecular theory are discussed: describing the properties of small droplets using a coordination model of their structure, considering the effect an adsorbate has on the state of a near-surface adsorbent region, and the surface heterogeneity factor in the conditions for the formation of droplets.
A new adsorbent for boron removal from aqueous solutions.
Kluczka, Joanna; Korolewicz, Teofil; Zołotajkin, Maria; Simka, Wojciech; Raczek, Malwina
2013-01-01
A new adsorbent based on natural clinoptilolite and amorphous zirconium dioxide (ZrO2) was prepared for the uptake of boron from fresh water. The sorption behaviour of this adsorbent for boron was investigated using a batch system and found to obey Langmuir, Freundlich and Dubinin-Radushkevich (D-R) isotherm models. The ZrO2 loading level, pH, temperature, contact time, initial boron concentration and adsorbent dose, on the removal of boron were studied. It was found that the removal of boron increased while the adsorbent dose increased and the temperature decreased at an optimum pH (pH = 8) and a contact time of 30 min. At optimum conditions, the maximum boron percentage removal was 75%. According to the D-R model, the maximum capacity was estimated to be > 3 mg B/g of the adsorbent. The adsorption energy value (calculated as 9.13 kJ/mol) indicated that the adsorption of boron on clinoptilolite modified with ZrO2 was physical in nature. The parameters of the adsorption models and the pH investigations pointed to the possibility of a chemisorption process. The thermodynamic parameters (standard entropy deltaS degrees, enthalpy deltaH degrees , and free energy deltaG degrees changes) of boron adsorption were also calculated. The negative value of deltaS degrees indicated a decreased randomness at the solid-solution interface during the boron adsorption. Negative values of deltaH degrees showed the exothermic nature of the process. The negative values of deltaG degrees implied that the adsorption of boron on clinoptilolite modified with amorphous ZrO2 at 25 degrees C was spontaneous. It was considered that boron dissolved in water had been adsorbed both physically and chemically on clinoptilolite modified with 30% ZrO2.
A new adsorbent for boron removal from aqueous solutions.
Kluczka, Joanna; Korolewicz, Teofil; Zołotajkin, Maria; Simka, Wojciech; Raczek, Malwina
2013-01-01
A new adsorbent based on natural clinoptilolite and amorphous zirconium dioxide (ZrO2) was prepared for the uptake of boron from fresh water. The sorption behaviour of this adsorbent for boron was investigated using a batch system and found to obey Langmuir, Freundlich and Dubinin-Radushkevich (D-R) isotherm models. The ZrO2 loading level, pH, temperature, contact time, initial boron concentration and adsorbent dose, on the removal of boron were studied. It was found that the removal of boron increased while the adsorbent dose increased and the temperature decreased at an optimum pH (pH = 8) and a contact time of 30 min. At optimum conditions, the maximum boron percentage removal was 75%. According to the D-R model, the maximum capacity was estimated to be > 3 mg B/g of the adsorbent. The adsorption energy value (calculated as 9.13 kJ/mol) indicated that the adsorption of boron on clinoptilolite modified with ZrO2 was physical in nature. The parameters of the adsorption models and the pH investigations pointed to the possibility of a chemisorption process. The thermodynamic parameters (standard entropy deltaS degrees, enthalpy deltaH degrees , and free energy deltaG degrees changes) of boron adsorption were also calculated. The negative value of deltaS degrees indicated a decreased randomness at the solid-solution interface during the boron adsorption. Negative values of deltaH degrees showed the exothermic nature of the process. The negative values of deltaG degrees implied that the adsorption of boron on clinoptilolite modified with amorphous ZrO2 at 25 degrees C was spontaneous. It was considered that boron dissolved in water had been adsorbed both physically and chemically on clinoptilolite modified with 30% ZrO2. PMID:24191469
Adsorption isotherm of non-azeotropic solution onto porous adsorbents
NASA Astrophysics Data System (ADS)
Bono, A.; Ramlan, N. A.; Anisuzzaman, S. M.; Chu, C. M.; Farm, Y. Y.
2016-06-01
Adsorption isotherm is essential component in the understanding of the adsorption process. Several methods of the measurements, analysis and interpretation of adsorption from solution have been reported in the literature. Most of the measurements of adsorption isotherm from solution were involved the measurement of excess isotherm conducted at low region of sorbates concentration. Direct interpretation of excess adsorption isotherm as adsorption isotherm is always been practice. Therefore, in this work a study on the measurement of the adsorption isotherm from solution of non-azeotropic organic solvent mixture onto porous adsorbents for whole range of liquid concentration was conducted. The study included the measurement of excess adsorption isotherm using conventional technique. Theoretical analysis and interpretation of adsorption isotherm from the excess isotherm were conducted using Pseudo Ideal Adsorption, Gibbs Dividing Plane Model and Langmuir-Fruendlich binary isotherm model. For organic solvents, acetone and propanol were chosen as the adsorbates due to the non-azeotropic properties in the mixture. Activated carbon and silicalite were chosen as adsorbents due to the different in their porosity such as macro porous and micro porous structure. The result of the study has revealed that the adsorption isotherm of non-azeotropic mixture onto activated carbon and silicalite can be interpreted as monolayer type of adsorption.
Theory of colloid depletion stabilization by unattached and adsorbed polymers.
Semenov, A N; Shvets, A A
2015-12-01
The polymer-induced forces between colloidal particles in a semidilute or concentrated polymer solution are considered theoretically. This study is focussed on the case of partially adsorbing colloidal surfaces involving some attractive centers able to trap polymer segments. In the presence of free polymers the particles are covered by self-assembled fluffy layers whose structure is elucidated. It is shown that the free-polymer-induced interaction between the particles is repulsive at distances exceeding the polymer correlation length, and that this depletion repulsion can be strongly enhanced due to the presence of fluffy layers. This enhanced depletion stabilization mechanism (which works in tandem with a more short-range steric repulsion of fluffy layers) can serve on its own to stabilize colloidal dispersions. More generally, we identify three main polymer-induced interaction mechanisms: depletion repulsion, depletion attraction, and steric repulsion. Their competition is analyzed both numerically and analytically based on an asymptotically rigorous mean-field theory. It is shown that colloid stabilization can be achieved by simply increasing the molecular weight of polymer additives, or by changing their concentration.
Structure of polymer layers adsorbed from concentrated solutions
NASA Astrophysics Data System (ADS)
Auvray, Loïc; Auroy, Philippe; Cruz, Margarida
1992-06-01
We study by neutron scattering the interfacial strucuture of poly(dimethylsiloxane) layers irreversibly adsorbed from concentrated solutions or melts. We first measure the thickness h of the layers swollen by a good solvent as a function of the chain polymerisation index N and of the polymer volume fraction in the initial solution Φ. The relation h ≈ N^{0.8}Φ^{0.3}, recently predicted from an analogy between irreversibly adsorbed layers and grafted polymer brushes, describes well our results. We can therefore deduce that there is at least one large loop of about N monomers per adsorbed chain. We also study the shape of the polymer concentration profile in the layers by measuring on two samples the polymer-solid partial structure factor, that is proportional to the Fourier transform of the profile. The model of pseudobrushes predicts a concentration decay varying with the distance of the wall z as z^{-2/5}. This power law profile accounts quantitatively for the angular variation of the polymer-solid cross structure factor but it is difficult to distinguish it without anbiguity from less singular profiles. It implies that the adsorption of PDMS onto silica is sufficiently strong and fast to quench completely the loop distribution in the initial layer. Nous étudions par diffusion de neutrons la structure interfaciale de couches de poly(diméthylsiloxane) irréversiblement adsorbées sur de la silice à partir de solutions semidiluées et de fondus. Nous mesurons d'abord l'épaisseur h des couches gonflées par un bon solvant en fonction du degré de polymérisation des chaînes N et de la fraction volumique dans la solution initiale Φ. La relation h≈ N^{0.8}Φ^{0.3} récemment prédite à partir de l'analogie entre couches irréversiblement adsorbées et brosses de polymères greffés décrit bien nos résultats. Nous en déduisons qu'il existe au moins une grande boucle d'environ N monomères par chaîne adsorbée. Nous étudions aussi la forme du profil de
Extraction of palladium from acidic solutions with the use of carbon adsorbents
O.N. Kononova; N.G. Goryaeva; N.B. Dostovalova; S.V. Kachin; A.G. Kholmogorov
2007-08-15
We studied the sorption of palladium(II) on LKAU-4, LKAU-7, and BAU carbon adsorbents from model hydrochloric acid solutions and the solutions of spent palladium-containing catalysts. It was found that sorbents based on charcoal (BAU) and anthracite (LKAU-4) were characterized by high sorption capacities for palladium. The kinetics of the saturation of carbon adsorbents with palladium(II) ions was studied, and it was found that more than 60% of the initial amount of Pd(II) was recovered in a 1-h contact of an adsorbent with a model solution. This value for the solutions of spent catalysts was higher than 35%.
Theory of Desorption and Vibrational Heating of Adsorbates at Surfaces
NASA Astrophysics Data System (ADS)
Saalfrank, Peter
2000-03-01
Adsorbate-surface bonds can be broken thermally and, more selectively and possibly with atomic resolution, also with scanning tunnelling microscopes (STMs) and ultrashort laser pulses. The microscopic unravelling of the mechanisms of bond-breaking at surfaces is of fundamental and of practical interest, e.g., for the microstructuring of materials. In this contribution we describe quantum-dynamical simulations for ultrafast bond-breaking enforced by STMs and lasers, which lead to the desorption of atoms or molecules from semiconductor or metal surfaces. Both DIET (Desorption Induced by Electronic Transitions) and DIMET (``M''=``Multiple'') have been investigated with the help of time-dependent open-system density matrix theory. For the example systems H/D/Si(100), NO/Pt(111), and NH_3,ND_3,/Cu(111), effects of thermal or photochemical vibrational preparation of the reactants, isotope effects, and possibilities and limitations for the active control of DIET and DIMET were considered and compared, where possible, to experiments.
Aono, Hiromasa; Iliescu, Ionela; Cecchini, Doug; Wood, Susanne; McCue, Justin T
2013-11-29
The separation of undesired product-related impurities often poses a challenge in the purification of protein therapeutic species. Product-related impurity species, which may consist of undesirable isoforms, aggregated, or misfolded variants of the desired monomeric form of the product, can be challenging to remove using preparatory scale chromatographic techniques. When using anion exchange chromatography to remove undesirable product-related impurities, the separation can be highly sensitive to relatively small changes in the chromatography operating conditions, including changes to buffer solution pH, buffer solution conductivity protein loading, and operating temperature. When performing difficult separations, slight changes to the chemical and physical properties of the anion exchange adsorbent lot may also impact the separation profile. Such lot-to-lot variability may not be readily measurable by the adsorbent manufacturer, since variability can be highly dependent on a specific protein separation. Consequently, manufacturers of chromatographic adsorbents may not be able to control adsorbent lot to lot variability tightly enough to prevent differences from occurring when performing difficult product-related separations at the preparatory scale. In such cases, it is desirable to design a chromatography step with a control strategy which accounts for adsorbent lot to lot variability in the separation performance. In order to avoid the undesired changes to process consistency and product quality, a proper adjustment of the column operating conditions can be implemented, based on the performance of each adsorbent lot or lot mixture. In this work, we describe how the adjustment of the column buffer solution composition can be used as a design space based-control strategy used to ensure consistent process performance and product quality are achieved for an anion exchange chromatography step susceptible to adsorbent lot to lot performance variability. In addition, a
Adsorption of bisphenol-A from aqueous solution onto minerals and carbon adsorbents.
Tsai, Wen-Tien; Lai, Chi-Wei; Su, Ting-Yi
2006-06-30
The adsorption behaviors of bisphenol-A, which has been listed as one of endocrine disrupting chemicals, from aqueous solution onto four minerals including andesite, diatomaceous earth, titanium dioxide, and activated bleaching earth, and two activated carbons with coconut-based and coal-based virgins were examined in this work. Based on the adsorption results at the specified conditions, the adsorption capacities of activated carbons are significantly larger than those of mineral adsorbents, implying that the former is effective for removal of the highly hydrophobic adsorbate from the aqueous solution because of its high surface area and low surface polarity. The adsorption capacities of bisphenol-A onto these mineral adsorbents with different pore properties are almost similar in magnitude mainly due to the weakly electrostatic interaction between the mineral surface with negative charge and the target adsorbate with hydrophobic nature. Further, a simplified kinetic model, pseudo-second-order, was tested to investigate the adsorption behaviors of bisphenol-A onto the two common activated carbons at different solution conditions. It was found that the adsorption process could be well described with the pseudo-second-order model. The kinetic parameters of the model obtained in the present work are in line with the pore properties of the two adsorbents.
Adsorption of bisphenol-A from aqueous solution onto minerals and carbon adsorbents.
Tsai, Wen-Tien; Lai, Chi-Wei; Su, Ting-Yi
2006-06-30
The adsorption behaviors of bisphenol-A, which has been listed as one of endocrine disrupting chemicals, from aqueous solution onto four minerals including andesite, diatomaceous earth, titanium dioxide, and activated bleaching earth, and two activated carbons with coconut-based and coal-based virgins were examined in this work. Based on the adsorption results at the specified conditions, the adsorption capacities of activated carbons are significantly larger than those of mineral adsorbents, implying that the former is effective for removal of the highly hydrophobic adsorbate from the aqueous solution because of its high surface area and low surface polarity. The adsorption capacities of bisphenol-A onto these mineral adsorbents with different pore properties are almost similar in magnitude mainly due to the weakly electrostatic interaction between the mineral surface with negative charge and the target adsorbate with hydrophobic nature. Further, a simplified kinetic model, pseudo-second-order, was tested to investigate the adsorption behaviors of bisphenol-A onto the two common activated carbons at different solution conditions. It was found that the adsorption process could be well described with the pseudo-second-order model. The kinetic parameters of the model obtained in the present work are in line with the pore properties of the two adsorbents. PMID:16343748
Removal of heavy metal ions from aqueous solution using red loess as an adsorbent.
Xing, Shengtao; Zhao, Meiqing; Ma, Zichuan
2011-01-01
The adsorption behaviors of heavy metals onto novel low-cost adsorbent, red loess, were investigated. Red loess was characterized by X-ray diffraction, scanning electron microscopy and Fourier transform infrared spectra. The results indicated that red loess mainly consisted of silicate, ferric and aluminum oxides. Solution pH, adsorbent dosage, initial metal concentration, contact time and temperature significantly influenced the efficiency of heavy metals removal. The adsorption reached equilibrium at 4 hr, and the experimental equilibrium data were fitted to Langmuir monolayer adsorption model. The adsorption of Cu(II) and Zn(II) onto red loess was endothermic, while the adsorption of Pb(II) was exothermic. The maximum adsorption capacities of red loess for Pb(II), Cu(II) and Zn(II) were estimated to be 113.6, 34.2 and 17.5 mg/g, respectively at 25 degrees C and pH 6. The maximum removal efficiencies were 100% for Pb(II) at pH 7, 100% for Cu(II) at pH 8, and 80% for Zn(II) at pH 8. The used adsorbents were readily regenerated using dilute HCl solution, indicating that red loess has a high reusability. All the above results demonstrated that red loess could be used as a possible alternative low-cost adsorbent for the removal of heavy metals from aqueous solution.
Osovsky, Ruth; Kaplan, Doron; Nir, Ido; Rotter, Hadar; Elisha, Shmuel; Columbus, Ishay
2014-09-16
Mild treatment with hydrogen peroxide solutions (3-30%) efficiently decomposes adsorbed chemical warfare agents (CWAs) on microporous activated carbons used in protective garments and air filters. Better than 95% decomposition of adsorbed sulfur mustard (HD), sarin, and VX was achieved at ambient temperatures within 1-24 h, depending on the H2O2 concentration. HD was oxidized to the nontoxic HD-sulfoxide. The nerve agents were perhydrolyzed to the respective nontoxic methylphosphonic acids. The relative rapidity of the oxidation and perhydrolysis under these conditions is attributed to the microenvironment of the micropores. Apparently, the reactions are favored due to basic sites on the carbon surface. Our findings suggest a potential environmentally friendly route for decontamination of adsorbed CWAs, using H2O2 without the need of cosolvents or activators.
Osovsky, Ruth; Kaplan, Doron; Nir, Ido; Rotter, Hadar; Elisha, Shmuel; Columbus, Ishay
2014-09-16
Mild treatment with hydrogen peroxide solutions (3-30%) efficiently decomposes adsorbed chemical warfare agents (CWAs) on microporous activated carbons used in protective garments and air filters. Better than 95% decomposition of adsorbed sulfur mustard (HD), sarin, and VX was achieved at ambient temperatures within 1-24 h, depending on the H2O2 concentration. HD was oxidized to the nontoxic HD-sulfoxide. The nerve agents were perhydrolyzed to the respective nontoxic methylphosphonic acids. The relative rapidity of the oxidation and perhydrolysis under these conditions is attributed to the microenvironment of the micropores. Apparently, the reactions are favored due to basic sites on the carbon surface. Our findings suggest a potential environmentally friendly route for decontamination of adsorbed CWAs, using H2O2 without the need of cosolvents or activators. PMID:25133545
Ji, Liangliang; Chen, Wei; Xu, Zhaoyi; Zheng, Shourong; Zhu, Dongqiang
2013-01-01
Graphenes are an emerging class of carbon nanomaterials whose adsorption properties toward organic compounds have not been well understood. In the present study, graphene nanosheets were prepared by reoxidation and abrupt heating of graphite oxide, which was prepared by sequential chemical oxidation of commercial nonporous graphite powder. Adsorption properties of three aromatic compounds (naphthalene, 2-naphthol, and 1-naphthylamine) and one pharmaceutical compound (tylosin) on graphene nanosheets and graphite oxide were examined to explore the potential of these two adsorbents for the removal of organic contaminants from aqueous solutions. Compared with the literature data of adsorption on carbon nanotubes, adsorption of bulky, flexible tylosin on graphene nanosheets exhibited markedly faster adsorption kinetics, which can be attributed to their opened-up layer structure. Graphene nanosheets and graphite oxide showed similar sequences of adsorption affinity: 1-naphthylamine > 2-naphthol > tylosin > naphthalene (with much larger differences observed on graphite oxide). It was proposed that the strong adsorption of the three aromatic compounds was mainly due to π-π electron donor-acceptor interactions with the graphitic surfaces of adsorbents. Additionally, Lewis acid-base interaction was likely an important factor contributing to the strong adsorption of 1-naphthylamine and tylosin, especially for the O-functionality-abundant graphite oxide. After being normalized on the basis of adsorbent surface area, adsorption affinities of all four tested adsorbates on graphene nanosheets were very close to those on nonporous graphite powder, reflecting complete accessibility of the adsorbent surface area in adsorption.
Fruit waste adsorbent for ammonia nitrogen removal from synthetic solution: Isotherms and kinetics
NASA Astrophysics Data System (ADS)
Zahrim, AY; Lija, Y.; Ricky, L. N. S.; Azreen, I.
2016-06-01
In this study, four types of watermelon rind (WR) adsorbents; fresh WR, modified WR with sodium hydroxide (NaOH), potassium hydroxide (KOH) and sulphuric acid (H2SO4) were used as a potential low-cost adsorbent to remove NH3-N from solution. The adsorption data were fitted with the adsorption isotherm and kinetic models to predict the mechanisms and kinetic characteristics of the adsorption process. The equilibrium data agreed well with Langmuir isotherm model with highest correlation (R2=1.00). As for kinetic modelling, the adsorption process follows pseudo-second order for all four types of adsorbents which has R2 value of 1.0 and calculated adsorption capacity, Qe of 1.2148mg/g. The calculated Qe for pseudo-second order has the smallest difference with the experimental Qe and thus suggest that this adsorption process is mainly governed by chemical process involving cations sharing or exchange between WR adsorbent and NH3-N in the solution.
Removal of uranium from aqueous solution by a low cost and high-efficient adsorbent
NASA Astrophysics Data System (ADS)
Liu, Yun-Hai; Wang, You-Qun; Zhang, Zhi-Bin; Cao, Xiao-Hong; Nie, Wen-Bin; Li, Qin; Hua, Rong
2013-05-01
In this study, a low-cost and high-efficient carbonaceous adsorbent (HTC-COOH) with carboxylic groups was developed for U(VI) removal from aqueous solution compared with the pristine hydrothermal carbon (HTC). The structure and chemical properties of resultant adsorbents were characterized by Scanning electron microscope (SEM), N2 adsorption-desorption, Fourier transform-infrared spectra (FT-IR) and acid-base titration. The key factors (solution pH, contact time, initial U(VI) concentrations and temperature) affected the adsorption of U(VI) on adsorbents were investigated using batch experiments. The adsorption of U(VI) on HTC and HTC-COOH was pH-dependent, and increased with temperature and initial ion concentration. The adsorption equilibrium of U(VI) on adsorbents was well defined by the Langmuir isothermal equation, and the monolayer adsorption capacity of HTC-COOH was found to be 205.8 mg/g. The kinetics of adsorption was very in accordance with the pseudo-second-order rate model. The adsorption processes of U(VI) on HTC and HTC-COOH were endothermic and spontaneous in nature according to the thermodynamics of adsorption. Furthermore, HTC-COOH could selectively adsorption of U(VI) in aqueous solution containing co-existing ions (Mg2+, Co2+, Ni2+, Zn2+ and Mn2+). From the results of the experiments, it is found that the HTC-COOH is a potential adsorbent for effective removal of U(VI) from polluted water.
Fluoride removal from aqueous solution by Al(III)-Zr(IV) binary oxide adsorbent
NASA Astrophysics Data System (ADS)
Zhu, Jiuya; Lin, Xiaoyan; Wu, Pengwei; Zhou, Qiusheng; Luo, Xuegang
2015-12-01
In this study, a novel binary oxide adsorbent of Al2O3-ZrO2 was prepared via coprecipitation followed by calcination method, and the calcination temperatures were investigated. The adsorbent was characterized by XRD, EDX and XPS. The batch adsorption experiments were carried out at different parameters, such as solution pH, adsorbent dose, contact time, initial fluoride concentration and adsorption temperature, to evaluate the fluoride removal performance. The results showed that the adsorption isotherm was better described by the linear Langmuir model, and a maximum adsorption capacity was 114.54 mg/g. The adsorption kinetics was well fitted by the linear pseudo-second-order, and the correlation coefficient value (R2) was 0.997. The thermodynamic parameters of ΔH0, ΔS0 and ΔG0 were calculated, which showed that the fluoride adsorption process was spontaneous and exothermic. And the possible adsorption mechanism of the adsorbent for fluoride could involve the ligand-exchange and ion-exchange based on the results in the study.
Ganesan, Pandian; Kamaraj, Ramakrishnan; Sozhan, Ganapathy; Vasudevan, Subramanyan
2013-02-01
A batch adsorption process was applied to investigate the removal of manganese from aqueous solution by oxidized multiwalled carbon nanotubes (MWCNTs). In doing so, the thermodynamic, adsorption isotherm, and kinetic studies were also carried out. MWCNT with 5-10-nm outer diameter, surface area of 40-600 m(2)/g, and purity above 95 % was used as an adsorbent. A systematic study of the adsorption process was performed by varying pH, ionic strength, and temperature. Manganese-adsorbed MWCNT was characterized by Raman, FTIR, X-ray diffraction, XPS, SEM, and TEM. The adsorption efficiency could reach 96.82 %, suggesting that MWCNT is an excellent adsorbent for manganese removal from water. The results indicate that second-order kinetics model was well suitable to model the kinetic adsorption of manganese. Equilibrium data were well described by the typical Langmuir adsorption isotherm. Thermodynamic studies revealed that the adsorption reaction was spontaneous and endothermic process. The experimental results showed that MWCNT is an excellent manganese adsorbent. The MWCNTs removed the manganese present in the water and reduced it to a permissible level making it drinkable.
Wu, Shibiao; Zhang, Kaisheng; He, Junyong; Cai, Xingguo; Chen, Kai; Li, Yulian; Sun, Bai; Kong, Lingtao; Liu, Jinhuai
2016-02-15
A novel adsorbent, hydroxyl aluminum oxalate (HAO), for the high efficient removal of fluoride from aqueous solution was successfully synthesized. The adsorbent was characterized and its performance in fluoride (F(-)) removal was evaluated for the first time. Kinetic data reveal that the F(-) adsorption is rapid in the beginning followed by a slower adsorption process; 75.9% adsorption can be achieved within 1min and only 16% additional removal occurred in the following 239min. The F(-) adsorption kinetics was well described by the pseudo second-order kinetic model. The calculated adsorption capacity of this adsorbent for F(-) by Langmuir model was 400mgg(-1) at pH 6.5, which is one of the highest capabilities of today's materials. The thermodynamic parameters calculated from the temperature-dependent isotherms indicate that the adsorption reaction of F(-) on the HAO is a spontaneous process. The FT-IR spectra of HAO before and after adsorbing F(-) show adsorption mechanism should be hydroxyl and oxalate interchange with F(-). PMID:26624529
Carbonised jackfruit peel as an adsorbent for the removal of Cd(II) from aqueous solution.
Inbaraj, B Stephen; Sulochana, N
2004-08-01
The fruit of the jack (Artocarpus heterophyllus) is one of the popular fruits in India, where the total area under this fruit is about 13,460 ha. A significant amount of peel (approximately 2,714-11,800 kg per tree per year) is discarded as agricultural waste, as apart from its use as a table fruit, it is popular in many culinary preparations. Treatment of jackfruit peel with sulphuric acid produced a carbonaceous product which was used to study its efficiency as an adsorbent for the removal of Cd(II) from aqueous solution. Batch experiments were performed as a function of process parameters; agitation time, initial metal concentration, adsorbent concentration and pH. Kinetic analyses made with Lagergren pseudo-first-order, Ritchie second-order and modified Ritchie second-order models showed better fits with modified Ritchie second-order model. The Langmuir-Freundlich (Sips equation) model best defined the experimental equilibrium data among the three isotherm models (Freundlich, Langmuir and Langmuir-Freundlich) tested. Taking a particular metal concentration, the optimum dose and pH required for the maximum metal removal was established. A complete recovery of the adsorbed metal ions from the spent adsorbent was achieved by using 0.01 M HCl.
Ponnusami, V; Vikram, S; Srivastava, S N
2008-03-21
Batch sorption experiments were carried out using a novel adsorbent, guava leaf powder (GLP), for the removal of methylene blue (MB) from aqueous solutions. Potential of GLP for adsorption of MB from aqueous solution was found to be excellent. Effects of process parameters pH, adsorbent dosage, concentration, particle size and temperature were studied. Temperature-concentration interaction effect on dye uptake was studied and a quadratic model was proposed to predict dye uptake in terms of concentration, time and temperature. The model conforms closely to the experimental data. The model was used to find optimum temperature and concentration that result in maximum dye uptake. Langmuir model represent the experimental data well. Maximum dye uptake was found to be 295mg/g, indicating that GLP can be used as an excellent low-cost adsorbent. Pseudo-first-order, pseudo-second order and intraparticle diffusion models were tested. From experimental data it was found that adsorption of MB onto GLP follow pseudo second order kinetics. External diffusion and intraparticle diffusion play roles in adsorption process. Free energy of adsorption (DeltaG degrees ), enthalpy change (DeltaH degrees ) and entropy change (DeltaS degrees ) were calculated to predict the nature of adsorption. Adsorption in packed bed was also evaluated.
Okoli, Chukwunonso Peter; Adewuyi, Gregory Olufemi; Zhang, Qian; Diagboya, Paul N; Guo, Qingjun
2014-12-19
Phthalate esters have been known as potent endocrine disruptors and carcinogens; and their removal from water have been of considerable concern recently. In the present study, γ-cyclodextrin polyurethane polymer (GPP), γ-cyclodextrin/starch polyurethane copolymer (GSP), and starch polyurethane polymer (SPP) have been synthesized and characterized. Their adsorption efficiencies for the removal of dimethyl phthalate (DMP) and diethyl phthalate (DEP) from aqueous solutions were investigated. The characterization results showed the success of the synthesis. The isotherms were L-type, and both the Langmuir and Freundlich adsorption isotherm gave good fittings to the adsorption data. Adsorption mechanisms suggested that these adsorbents spontaneously adsorb phthalate molecules driven mainly by enthalpy change, and the adsorption process was attributed to multiple adsorbent-adsorbate interactions such as hydrogen bonding, π-π stacking, and pore filling. The results showed that starch and γ-cyclodextrin polyurethane polymer adsorbents have excellent potential as adsorbent materials for the removal of phthalates from the contaminated water.
Wang, Bingyu; Lee, Linda S; Wei, Chenhui; Fu, Heyun; Zheng, Shourong; Xu, Zhaoyi; Zhu, Dongqiang
2016-09-01
Perfluoroalkyl acids (PFAAs) are highly stable, persistent, and ubiquitous in the environment with significant concerns growing with regards to both human and ecosystem health. Due to the high stability to both biological and chemical attack, the only currently feasible approach for their removal from water is adsorbent technology. The main objective of this study was to assess a covalent triazine-based framework (CTF) adsorbent for removal from aqueous solutions of perfluoro C4, C6, and C8 carboxylates and sulfonates including the two C8s most commonly monitored, perfluorooctanoic acid (PFOA) and perfluorooctane sulfonate (PFOS). Adsorption affinity and capacity were quantified and compared to three commonly used sorbents: pulverized microporous activated carbon, single-walled carbon nanotubes, and Amberlite IRA-400 anion-exchange resin. CTF adsorbent exhibited pronouncedly higher adsorption affinity and capacity of PFAAs than other test sorbents. The remarkably strong adsorption to CTF can be attributed to the favored electrostatic interaction between the protonated triazine groups on the inner wall of the hydrophobic CTF pore and the negatively charged head groups of the PFAAs intercalated between the CTF layers. The homogeneous, nanosized pores (1.2 nm) of CTF hindered adsorption of a large-sized dissolved humic acid, thus minimizing the suppression of PFAA adsorption. Additionally, regeneration of CTF was easily accomplished by simply raising pH > 11, which inhibited the electrostatic adsorptive interaction of PFAAs. PMID:27389552
Choi, J W; Chung, S G; Hong, S W; Kim, D J; Lee, S H
2011-01-01
In this study, a modified adsorbent, alginate complex beads, was prepared and applied to the removal of mixed contaminants from wastewater. The alginate complex beads were generated by the immobilization of powdered activated carbon and synthetic zeolites onto alginate gel beads, which were then dried at 110 °C for 20 h until the diameter had been reduced to 1 mm. This dry technique increased the hardness of the adsorbent to assure its durability and application. The adsorption onto the alginate complex beads of organic and inorganic compounds, as target contaminants, was investigated by performing both equilibrium and kinetic batch experiments. From the adsorption isotherms, according to the Langmuir equation, the alginate complex bead was capable of effectively removing benzene, toluene, zinc and cadmium. From kinetic batch experiments, the removal efficiencies of benzene, toluene, zinc and cadmium were found to be 66.5, 92.4, 74.1 and 76.7%, respectively, for initial solution concentrations of 100 mg L(-1). The results indicated that the adsorbent developed in this study has the potential to be a promising material for the removal of mixed pollutants from industrial wastewater or contaminated groundwater. PMID:22020474
Efficient adsorbents of nanoporous aluminosilicate monoliths for organic dyes from aqueous solution.
El-Safty, Sherif A; Shahat, Ahmed; Awual, Md Rabiul
2011-07-01
Growing public awareness on the potential risk to humans of toxic chemicals in the environment has generated demand for new and improved methods for toxicity assessment and removal, rational means for health risk estimation. With the aim of controlling nanoscale adsorbents for functionality in molecular sieving of organic pollutants, we fabricated cubic Im3m mesocages with uniform entrance and large cavity pores of aluminosilicates as highly promising candidates for the colorimetric monitoring of organic dyes in an aqueous solution. However, a feasible control over engineering of three-dimensional (3D) mesopore cage structures with uniform entrance (~5 nm) and large cavity (~10 nm) allowed the development of nanoadsorbent membranes as a powerful tool for large-quantity and high-speed (in minutes) adsorption/removal of bulk molecules such as organic dyes. Incorporation of high aluminum contents (Si/Al=1) into 3D cubic Im3m cage mesoporous silica monoliths resulted in small, easy-to-use optical adsorbent strips. In such adsorption systems, natural surfaces of active acid sites of aluminosilicate strips strongly induced both physical adsorption of chemically responsive dyes and intraparticle diffusion into cubic Im3m mesocage monoliths. Results likewise indicated that although aluminosilicate strips with low Si/Al ratios exhibit distortion in pore ordering and decrease in surface area and pore volume, enhancement of both molecular converges and intraparticle diffusion onto the network surfaces and into the pore architectures of adsorbent membranes was achieved. Moreover, 3D mesopore cage adsorbents are reversible, offering potential for multiple adsorption assays.
Carbonized material adsorbents for the removal of mercury from aqueous solutions
1996-10-01
Charcoal in itself is porous making it an excellent material for activated charcoal manufacture. However, few studies have been conducted in harnessing its potential for adsorption purposes, especially in water treatment. This paper describes the possibility of utilizing charcoal materials from Sugi (Cryptomeria japonica) for adsorbing heavy metals like mercury from aqueous solutions of different concentrations. The effect of soaking time, pore analyses and chemical properties on the adsorption capabilities of the carbonized materials were discussed. The pH value and chemical oxygen demand (COD) monitored during the soaking period were also described.
Solubility of solutes in compressed gases: Dilute solution theory
Wang, X.; Tavlarides, L.L. . Dept. of Chemical Engineering)
1994-03-01
A dilute solution theory is developed for describing the thermodynamic behavior of a compressed gaseous dilute solution. The considerations follow generally accepted statistical treatments for describing dilute liquid solutions. The theory is self-consistent with the ideal gas law for dilute gases and with Henry's law for dilute liquid (or solid) solutions. Further, it provides a simple linear relationship which represents well the solubility behavior of a heavy solute (solid or liquid) in a gaseous solvent over relatively wide density regions of the solvent (i.e., 0 [le] [rho] [le] 2.0/V[sub c]).
Removal of copper ions from aqueous solution by adlai shell (Coix lacryma-jobi L.) adsorbents.
de Luna, Mark Daniel G; Flores, Edgar D; Cenia, Marie Chela B; Lu, Ming-Chun
2015-09-01
Adlai shell (Coix lacryma-jobi L.) adsorbents (ASA) were used to remove copper ions from aqueous solutions under batch conditions. The effect of physical and chemical modification of ASA on Cu(II) removal was evaluated. Results showed that the high coefficients of determination for the pseudo-second order (R(2) > 0.9999) and for the intraparticle diffusion (R(2) > 0.9843) equations indicate that the rate-determining step is a combination of pore diffusion and chemisorption at low Cu(II) concentration and boundary layer, pore diffusion and chemisorption at high Cu(II) concentration. At 298K and 100 mg L(-1) Cu(II), the computed qe and k2 values were 17.2 mg g(-1) and 0.012 g mg(-1) min(-1), respectively. The Freundlich model (R(2) > 0.9636) adequately describes the experimental data indicating heterogeneous adsorption. Overall, the results of the study demonstrate the potential of adlai shell adsorbents for the removal of heavy metals from aqueous solutions. PMID:26081160
Alkaline deoxygenated graphene oxide as adsorbent for cadmium ions removal from aqueous solutions.
Liu, Jun; Du, Hongyan; Yuan, Shaowei; He, Wanxia; Yan, Pengju; Liu, Zhanhong
2015-01-01
Alkaline deoxygenated graphene oxide (aGO) was prepared through alkaline hydrothermal treatment and used as adsorbent to remove Cd(II) ions from aqueous solutions for the first time. The characterization results of transmission electron microscopy, X-ray diffraction, Raman spectroscopy, and Fourier transform infrared (FT-IR) spectra indicate that aGO was successfully synthesized. The batch adsorption experiments showed that the adsorption kinetics could be described by the pseudo-second-order kinetic model, and the isotherms equilibrium data were well fitted with the Langmuir model. The maximum adsorption capacity of Cd(II) on aGO was 156 mg/g at pH 5 and T=293 K. The adsorption thermodynamic parameters indicated that the adsorption process was a spontaneous and endothermic reaction. The mainly adsorption mechanism speculated from FT-IR results may be attributed to the electrostatic attraction between Cd2+ and negatively charged groups (-CO-) of aGO and cation-π interaction between Cd2+ and the graphene planes. The findings of this study demonstrate the potential utility of the nanomaterial aGO as an effective adsorbent for Cd(II) removal from aqueous solutions. PMID:26038925
Removal of copper ions from aqueous solution by adlai shell (Coix lacryma-jobi L.) adsorbents.
de Luna, Mark Daniel G; Flores, Edgar D; Cenia, Marie Chela B; Lu, Ming-Chun
2015-09-01
Adlai shell (Coix lacryma-jobi L.) adsorbents (ASA) were used to remove copper ions from aqueous solutions under batch conditions. The effect of physical and chemical modification of ASA on Cu(II) removal was evaluated. Results showed that the high coefficients of determination for the pseudo-second order (R(2) > 0.9999) and for the intraparticle diffusion (R(2) > 0.9843) equations indicate that the rate-determining step is a combination of pore diffusion and chemisorption at low Cu(II) concentration and boundary layer, pore diffusion and chemisorption at high Cu(II) concentration. At 298K and 100 mg L(-1) Cu(II), the computed qe and k2 values were 17.2 mg g(-1) and 0.012 g mg(-1) min(-1), respectively. The Freundlich model (R(2) > 0.9636) adequately describes the experimental data indicating heterogeneous adsorption. Overall, the results of the study demonstrate the potential of adlai shell adsorbents for the removal of heavy metals from aqueous solutions.
Development of long-life-cycle tablet ceramic adsorbent for geosmin removal from water solution
NASA Astrophysics Data System (ADS)
Chen, Rongzhi; Xue, Qiang; Zhang, Zhenya; Sugiura, Norio; Yang, Yingnan; Li, Miao; Chen, Nan; Ying, Zhao; Lei, Zhongfang
2011-01-01
In this study, the tablet ceramic adsorbent (TCA), a silica/iron(III) oxide composite material, has been developed for geosmin (GSM) removal from the water solution. The physicochemical characteristics of TCA were examined with XRD, SEM, EDX and BET analyses. The sorption characteristics of GSM on TCA were investigated in a batch system. Attempts have been made to understand the adsorption kinetics, the effect of initial GSM concentration, solution pH, and reaction time. The batch experiments equilibrium data were well fitted to the Lagergren kinetic equation, which indicate the first-order nature adsorption. Over 82% of the GSM was removed by the TCA within 600 min at an initial concentration of 200 ng/L with 20 g/L of TCA dose. The batch and regeneration study indicated that the TCA is a cost-effective GSM adsorbent with sufficient mechanical strength to retain its physical integrity after long-time adsorption, and high regeneration performance for long-life-cycle application. Almost no second contamination (toxic sludge or leached iron) was observed after adsorption, and the gas resultant of thermal regeneration is harmless to atmospheric environment.
A novel agricultural waste adsorbent for the removal of lead (II) ions from aqueous solutions.
Ibrahim, M N Mohamad; Ngah, W S Wan; Norliyana, M S; Daud, W R Wan; Rafatullah, M; Sulaiman, O; Hashim, R
2010-10-15
The present study explores the ability of modified soda lignin (MSL) extracted from oil palm empty fruit bunches (EFB) in removing lead (II) ions from aqueous solutions. The effect of contact time, point zero charge (pH(pzc)) and pH of the solution, initial metal ion concentration and adsorbent dosage on the removal process were investigated. Furthermore, the MSL is characterized by SEM, XRF, FT-IR and surface area analysis. Equilibrium adsorption isotherms and kinetics were investigated. The experimental data were analyzed by the Langmuir, Freundlich and Temkin models of adsorption. The kinetic data obtained at different initial concentrations were analyzed using pseudo-first-order and pseudo-second-order models. The results provide strong evidence to support the hypothesis of adsorption mechanism.
Kao, Ping; Parhi, Purnendu; Krishnan, Anandi; Noh, Hyeran; Haider, Waseem; Tadigadapa, Srinivas; Allara, David L.; Vogler, Erwin A.
2010-01-01
The maximum capacity of a hydrophobic adsorbent is interpreted in terms of square or hexagonal (cubic and face-centered-cubic, FCC) interfacial packing models of adsorbed blood proteins in a way that accommodates experimental measurements by the solution-depletion method and quartz-crystal-microbalance (QCM) for the human proteins serum albumin (HSA, 66 kDa), immunoglobulin G (IgG, 160 kDa), fibrinogen (Fib, 341 kDa), and immunoglobulin M (IgM, 1000 kDa). A simple analysis shows that adsorbent capacity is capped by a fixed mass/volume (e.g. mg/mL) surface-region (interphase) concentration and not molar concentration. Nearly analytical agreement between the packing models and experiment suggests that, at surface saturation, above-mentioned proteins assemble within the interphase in a manner that approximates a well-ordered array. HSA saturates a hydrophobic adsorbent with the equivalent of a single square-or-hexagonally-packed layer of hydrated molecules whereas the larger proteins occupy two-or-more layers, depending on the specific protein under consideration and analytical method used to measure adsorbate mass (solution depletion or QCM). Square-or-hexagonal (cubic and FCC) packing models cannot be clearly distinguished by comparison to experimental data. QCM measurement of adsorbent capacity is shown to be significantly different than that measured by solution depletion for similar hydrophobic adsorbents. The underlying reason is traced to the fact that QCM measures contribution of both core protein, water of hydration, and interphase water whereas solution depletion measures only the contribution of core protein. It is further shown that thickness of the interphase directly measured by QCM systematically exceeds that inferred from solution-depletion measurements, presumably because the static model used to interpret solution depletion does not accurately capture the complexities of the viscoelastic interfacial environment probed by QCM. PMID:21035180
Piatkowski, Wojciech; Petrushka, Igor; Antos, Dorota
2005-10-21
The adsorbed solution model has been used to predict competitive adsorption equilibria of the solute and the active component of mobile phase in a normal-phase liquid chromatography system. The inputs to the calculations were the single adsorption isotherms accounting for energetic heterogeneity of the adsorbent surface and non-ideality of the mobile phase solution. The competitive adsorption model has been coupled with a model of the column dynamics and used for simulating of chromatography process at different mobile phase composition. The predictions have been verified by comparing the simulated and experimental chromatograms. The model allowed quantitative prediction of chromatography process on the basis of the pure-species adsorption isotherms.
Fast removal of copper ions from aqueous solution using an eco-friendly fibrous adsorbent.
Niu, Yaolan; Ying, Diwen; Li, Kan; Wang, Yalin; Jia, Jinping
2016-10-01
Functional PET fiber (PET-AA-CS) was prepared by oxygen-plasma pretreatment and grafting of acrylic acid (AA) and low-molecular-weight chitosan (LMCS) on the polyethylene glycol terephthalate (PET) substrate. This adsorbent was targeted for quick removal of metal ion in river pollutions with an easy recycling of the fiber after emergency processing. The fabricated PET-AA-CS was characterized by the scanning electron microscope (SEM), contact angle, fourier transform infrared (FTIR) spectra and X-ray photoelectron spectroscopy (XPS) to look into its morphology, surface functional groups, and adsorption mechanism of copper ions from the aqueous solution. The overall adsorption process of copper ions on the PET-AA-CS was pH-dependent with an optimal pH value of 5.0, at which a maximum capacity of 68.97 mg g(-1) was obtained. The result of fitting also shows that adsorption process follows the Langmuir isotherm and pseudo-second-order model. Moreover, the material shows good stability during 5 cycles of adsorption and desorption, and also shows no significant effect of co-existing ions including Ca(2+), Mg(2+), K(+), Cl(-), and et al. In general, PET-AA-CS developed in this study shows significant benefit of eco-friend and cost-efficiency for fast removal of copper ions in potential river metal pollutions comparing with traditional adsorbents.
Development of organovermiculite-based adsorbent for removing anionic dye from aqueous solution.
Yu, Xubiao; Wei, Chaohai; Ke, Lin; Hu, Yun; Xie, Xiaoqi; Wu, Haizhen
2010-08-15
This paper reports on the development of organovermiculite-based adsorbent for removing Congo Red (CR), a model anionic dye, from aqueous solution. The organovermiculite was prepared using hexadecyl trimethylammonium bromide (HDTMAB) with variations in cation exchange capacity (CEC) and was then characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). The results from the adsorption experiments showed that with the organic modification of 50, 100, and 200% CEC, the adsorption capacity of vermiculite towards CR was greatly improved from 2.6 to 74.07, 175.44 and 192.31 mg/g, respectively, at 298 K. The adsorption isotherm experiment was conducted at different temperatures (298, 308 and 318 K), and it was found that the uptake of CR increased with increasing temperature. Langmuir and Freundlich isotherm models were applied and the Langmuir model was found to fit the equilibrium data better. The adsorption kinetics was found to follow the pseudo-second-order model. In addition, various thermodynamic parameters such as changes in enthalpy, entropy, and the Gibbs free energy were calculated, showing adsorption to be an endothermic yet spontaneous process. The results indicated that the organovermiculite may be an effective adsorbent for the removal of anionic dyes from wastewater. PMID:20466486
Fast removal of copper ions from aqueous solution using an eco-friendly fibrous adsorbent.
Niu, Yaolan; Ying, Diwen; Li, Kan; Wang, Yalin; Jia, Jinping
2016-10-01
Functional PET fiber (PET-AA-CS) was prepared by oxygen-plasma pretreatment and grafting of acrylic acid (AA) and low-molecular-weight chitosan (LMCS) on the polyethylene glycol terephthalate (PET) substrate. This adsorbent was targeted for quick removal of metal ion in river pollutions with an easy recycling of the fiber after emergency processing. The fabricated PET-AA-CS was characterized by the scanning electron microscope (SEM), contact angle, fourier transform infrared (FTIR) spectra and X-ray photoelectron spectroscopy (XPS) to look into its morphology, surface functional groups, and adsorption mechanism of copper ions from the aqueous solution. The overall adsorption process of copper ions on the PET-AA-CS was pH-dependent with an optimal pH value of 5.0, at which a maximum capacity of 68.97 mg g(-1) was obtained. The result of fitting also shows that adsorption process follows the Langmuir isotherm and pseudo-second-order model. Moreover, the material shows good stability during 5 cycles of adsorption and desorption, and also shows no significant effect of co-existing ions including Ca(2+), Mg(2+), K(+), Cl(-), and et al. In general, PET-AA-CS developed in this study shows significant benefit of eco-friend and cost-efficiency for fast removal of copper ions in potential river metal pollutions comparing with traditional adsorbents. PMID:27470942
Exact solutions and singularities in string theory
Horowitz, G.T. ); Tseytlin, A.A. )
1994-10-15
We construct two new classes of exact solutions to string theory which are not of the standard plane wave of gauged WZW type. Many of these solutions have curvature singularities. The first class includes the fundamental string solution, for which the string coupling vanishes near the singularity. This suggests that the singularity may not be removed by quantum corrections. The second class consists of hybrids of plane wave and gauged WZW solutions. We discuss a four-dimensional example in detail.
A novel starch-based adsorbent for removing toxic Hg(II) and Pb(II) ions from aqueous solution.
Huang, Li; Xiao, Congming; Chen, Bingxia
2011-08-30
A novel effective starch-based adsorbent was prepared through two common reactions, which included the esterification of starch with excess maleic anhydride in the presence of pyridine and the cross-linking reaction of the obtained macromonomer with acrylic acid by using potassium persulphate as initiator. The percentage of carboxylic groups of the macromonomer ranged from 14% to 33.4%. The cross-linking degree of the adsorbent was tailored with the amount of acrylic acid which varied from 10wt% to 80wt%. Both Fourier transform infrared spectra and thermogravimetric analysis results verified the structure of the adsorbent. The maximum gel fraction and swelling ratio of the adsorbent were about 72% and 6.25, respectively, and they were able to be adjusted with the amount of monomers. The weight loss percentage of the adsorbent could reach 96.9% after immersing in the buffer solution that contained α-amylase for 14h. It was found that the adsorption capacities of the adsorbent for lead and mercury ions could be 123.2 and 131.2mg/g, respectively. In addition, the adsorbent was able to remove ca. 51-90% Pb(II) and Hg(II) ions that existed in the decoctions of four medicinal herbals. PMID:21724326
Adsorption of arsenate from aqueous solution by rice husk-based adsorbent
NASA Astrophysics Data System (ADS)
Khan, Taimur; Chaudhuri, Malay
2013-06-01
Rice husk-based adsorbent (RHBA) was prepared by burning rice husk in a muffle furnace at 400°C for 4 h and adsorption of arsenate by the RHBA from aqueous solution was examined. Batch adsorption test showed that extent of arsenate adsorption depended on contact time and pH. Equilibrium adsorption was attained in 60 min, with maximum adsorption occurring at pH 7. Equilibrium adsorption data were well described by the Freundlich isotherm model. Freundlich constants Kf and 1/n were 3.62 and 2, respectively. The RHBA is effective in the adsorption of arsenate from water and is a potentially suitable filter medium for removing arsenate from groundwater at wells or in households.
Ma, Ying; Liu, Wu-Jun; Zhang, Nan; Li, Yu-Sheng; Jiang, Hong; Sheng, Guo-Ping
2014-10-01
A chemical modified biochar with abundant amino groups for heavy metal removal was prepared using polyethylenimine (PEI) as a modification reagent, and used as an adsorbent for the removal of Cr(VI) from aqueous solution. The biochars before and after modification were characterized by Fourier transformed infrared spectroscopy, X-ray photoelectron spectroscopy etc. The adsorption of Cr(VI) by the modified biochar was obeyed pseudo-second-order kinetic model and Langmuir adsorption isotherm model. Its maximum adsorption capacity was 435.7 mg/g, which was much higher than that of pristine biochar (23.09 mg/g). Results also indicated that the removal of Cr(VI) by the PEI modified biochar depended on solution pH, and a low pH value was favorable for the Cr(VI) removal. The results herein revealed that the PEI modified biochar had a good potential as a suitable material for sorption and detoxification of Cr(VI) from aqueous solution. PMID:25069094
Wei, Haoran; Deng, Shubo; Huang, Qian; Nie, Yao; Wang, Bin; Huang, Jun; Yu, Gang
2013-08-01
A novel granular carbon nanotubes (CNTs)/alumina (Al2O3) hybrid adsorbent with good sorption and regeneration properties was successfully prepared by mixing CNTs with surfactant Brij 35 and pseudo boehmite, followed by calcining to remove surfactant and form porous granules. Alumina binder increased the mechanical strength, hydrophilicity and porosity of the granular adsorbent, while the dispersed CNTs in the granular adsorbent were responsible for the sorption of diclofenac sodium (DS) and carbamazepine (CBZ). Scanning electron microscopy (SEM) showed that the CNTs and Al2O3 were mixed well and the porous structure was formed in the granular adsorbent. The high surface area and appropriate pore size of granular CNTs/Al2O3 adsorbent were favorable for sorption. The sorption of DS decreased with increasing solution pH, while pH had little effect on CBZ sorption. The maximum sorption capacities of CBZ and DS on the CNTs/Al2O3 adsorbent were 157.4 and 106.5 μmol/g according to the Langmuir fitting. Moreover, the spent CNTs/Al2O3 adsorbent can be thermally regenerated at 400 °C in air due to the thermal stability of CNTs. The removal of CBZ and DS changed a little in the initial reuse cycles and then kept relatively constant until tenth cycles. The adsorbed CBZ and DS were decomposed in the regeneration process. This regenerable adsorbent may find potential application in water or wastewater treatment for the removal of some micropollutants such as pharmaceuticals.
Wei, Haoran; Deng, Shubo; Huang, Qian; Nie, Yao; Wang, Bin; Huang, Jun; Yu, Gang
2013-08-01
A novel granular carbon nanotubes (CNTs)/alumina (Al2O3) hybrid adsorbent with good sorption and regeneration properties was successfully prepared by mixing CNTs with surfactant Brij 35 and pseudo boehmite, followed by calcining to remove surfactant and form porous granules. Alumina binder increased the mechanical strength, hydrophilicity and porosity of the granular adsorbent, while the dispersed CNTs in the granular adsorbent were responsible for the sorption of diclofenac sodium (DS) and carbamazepine (CBZ). Scanning electron microscopy (SEM) showed that the CNTs and Al2O3 were mixed well and the porous structure was formed in the granular adsorbent. The high surface area and appropriate pore size of granular CNTs/Al2O3 adsorbent were favorable for sorption. The sorption of DS decreased with increasing solution pH, while pH had little effect on CBZ sorption. The maximum sorption capacities of CBZ and DS on the CNTs/Al2O3 adsorbent were 157.4 and 106.5 μmol/g according to the Langmuir fitting. Moreover, the spent CNTs/Al2O3 adsorbent can be thermally regenerated at 400 °C in air due to the thermal stability of CNTs. The removal of CBZ and DS changed a little in the initial reuse cycles and then kept relatively constant until tenth cycles. The adsorbed CBZ and DS were decomposed in the regeneration process. This regenerable adsorbent may find potential application in water or wastewater treatment for the removal of some micropollutants such as pharmaceuticals. PMID:23579087
Gomez-Gonzalez, Sergio Efrain; Carbajal-Arizaga, Gregorio Guadalupe; Manriquez-Gonzalez, Ricardo; De la Cruz-Hernandez, Wencel; Gomez-Salazar, Sergio
2014-11-15
Highlights: • Corpuscular sulphonic acid-functionalized silica holds improved uptake of chromium. • Mesopores on adsorbent facilitate (CH{sub 3}COO){sub 2}Cr{sup +} ion uptake on sulphonate sites. • Formation of chromium acetate sulphonate complex proposed from XPS results. • Fixed bed chromium uptake results suggest potential industrial use. - Abstract: A high capacity hybrid silica adsorbent was synthesized via sol–gel processing with sulphonic acid groups as trivalent chromium complex ions chelators from aqueous solutions. The synthesis included co-condensation of tetraethoxysilane (TEOS) with 3-(mercaptopropyl)trimethoxysilane (MPS), and oxidation of thiol to sulphonic acid groups. Chromium uptake kinetic, batch and fixed-bed experiments were performed to assess the removal of this metal from aqueous solutions. {sup 13}C, {sup 29}Si CPMAS NMR, FTIR, XPS were used to characterize the adsorbent structure and the nature of chromium complexes on the adsorbent surface. Chromium maximum uptake was obtained at pH 3 (72.8 mg/g). Elemental analysis results showed ligand density of 1.48 mmol sulphonic groups/g. About 407 mL of Cr(III) solution (311 mg/L) were treated to breakthrough point reaching ≤0.06 mg/L at the effluent. These results comply with USEPA regulation for chromium concentration in drinking water (≤0.1 mg/L). The adsorbent shows potential to be used in chromium separations to the industrial level.
Ca and Fe modified biochars as adsorbents of arsenic and chromium in aqueous solutions.
Agrafioti, Evita; Kalderis, Dimitrios; Diamadopoulos, Evan
2014-12-15
This work investigated the production of Ca and Fe modified biochars in order to use them for the removal of arsenic As(V) and chromium Cr(VI) from aqueous solutions. Rice husk was impregnated with CaO at an impregnation ratio 0.114, while both rice husk and the organic fraction of municipal solid wastes were impregnated with Fe(0) and Fe(3+) at impregnation ratios 0.114 and 0.23. The modified biochars exhibited high As(V) removal capacity (>95%), except for the case of rice husk impregnated with Fe(0), whose removal capacity reached only 58%. All modified biochars exhibited much better As(V) removal capacity compared to the non-impregnated biochars. However, the Cr(VI) removal rates were not as high as the As(V) ones. The maximum Cr(VI) removal was observed in the case of rice husk biochar impregnated with 2.3% w/w Fe(3+), whereas the majority of impregnation agents examined did not manage to enhance the biochars' Cr(VI) removal ability. The equilibrium study showed that the Freundlich model can adequately describe the sorption process for the majority of samples examined. Analysis of the amount of Fe present in the equilibrium solutions suggested that the main mechanisms of As(V) and Cr(VI) removal were possibly metal precipitation and electrostatic interactions between the modified biochars and the adsorbate.
Complex Affine Toda Theories and Soliton Solutions
NASA Astrophysics Data System (ADS)
Zhu, Zhiqing
1995-01-01
Toda field theories (TFT's) constitute a large class of integrable (1 + 1)-dimensional field theories that are relativistically invariant: included are conformal field theories and integrable deformations away from conformality. Because they are soluble, for example, by the inverse scattering method, and because they are related to many other areas of field theory, they have been studied extensively in recent years. Hirota's method is a straightforward procedure to obtain soliton solutions to non-linear integrable equations. In Hirota's method, one first writes the nonlinear equations in Hirota's bilinear form, and then expands the so called tau-functions as a power series in an arbitrary parameter. The power series terminates at some finite order, thus the solutions obtained are exact. For an N-soliton solution, the number of terms in the expansion grows exponentially with N, making direct calculation of N-soliton solutions difficult. We extend Hirota's one -parameter expansion to an N-parameter expansion. In the new expansion series, many terms are identical to those in the (N - 1)-soliton solutions, and new terms grow only linearly with N. Furthermore, we note that the expansion must terminate at some finite order, thus the vanishing of higher order terms can be used as constraints on these new terms. It turns out that these constraints can be used to determine the new terms completely. We used this extended Hirota's method to find N-soliton solutions for complex affine TFT's based on a simply-laced Kac-Moody algebra. Soliton solutions for non-simply-laced complex ATFT's can be obtained for those of simply-laced complex ATFT's by folding or twisting. Even though some soliton solutions have already been obtained for complex ATFT's by various methods, the physical implications of these solutions have not yet been thoroughly discussed. There are infinitely many distinct topological solitons in any given complex affine Toda field theory and most of them have complex
Technology Transfer Automated Retrieval System (TEKTRAN)
This research studied the characteristics of poly(acrylamide) and methylcellulose (PAAm-MC) hydrogels as a novel adsorbent material for removal of pesticide paraquat, from aqueous solution, with potential applications in curbing environmental risk from such herbicides. PAAm-MC hydrogels with differe...
Hydrogen storage on palladium adsorbed graphene: A density functional theory study
NASA Astrophysics Data System (ADS)
Pantha, Nurapati; Khaniya, Asim; Adhikari, Narayan Prasad
2015-07-01
We have performed density functional theory (DFT)-based first-principles calculations to study the stability, geometrical structures, and electronic properties of a single palladium (Pd) atom adsorbed graphene with reference to pristine graphene. The study also covers the adsorption properties of molecular hydrogen/s on the most stable Pd-graphene geometry by taking into account London dispersion forces in addition to the standard DFT calculations in the Quantum ESPRESSO package. From the analysis of estimated values of binding energy of Pd on different occupation sites (i.e., bridge, hollow, and top) of graphene supercells, the bridge site is found to be the most favorable one with the magnitudes of 1.114, 1.426, and 1.433 eV in 2×2, 3×3, and 4×4 supercells, respectively. The study of the electronic properties of Pd adsorbed graphene shows a bandgap of 45 meV, which can account for the breaking of the symmetry of the graphene structure. Regarding the gaseous (hydrogen) adsorption on Pd-adatom graphene, we checked the increasing number of molecular hydrogens (H2) from one to seven on the 3×3 supercell, and found that the adsorption energy per H2 decreases on increasing hydrogen concentration and lies within the range of 0.998-0.151 eV.
Molecular dynamics study of n-alcohols adsorbed on an aqueous electrolyte solution
NASA Astrophysics Data System (ADS)
Daiguji, Hirofumi
2001-07-01
The distribution of normal alcohol (n-alcohol) on water and the effect of salt on the structural and dynamical properties of n-alcohol on aqueous electrolyte solutions were investigated using molecular dynamics simulation. The stability of the alcohol distribution was studied for three types of n-alcohol (n-propanol, C3H7OH; n-heptanol, C7H15OH; and n-undecanol, C11H23OH), four or five concentrations of alcohol, and three concentrations of salt. The simulation results reveal the following. The distribution of n-propanol on water is homogeneous at all n-alcohol concentrations studied here and the distribution of n-heptanol and n-undecanol on water is heterogeneous. The n-alcohol concentration at which fluctuations in the alcohol distribution begin to increase depends on the length of the hydrocarbon chain of the n-alcohol. Salt concentration affects the surface excess concentration of n-alcohol and the stability of the adsorbed layer of n-alcohol. The degree of each effect depends on the length of the hydrocarbon chain of the n-alcohol. For n-undecanol, the surface structure of n-alcohol is independent of salt concentration because interaction between the hydrocarbon chains is sufficiently strong. In absorption refrigeration technology, to enhance the absorption rate of water vapor into a highly concentrated aqueous electrolyte solution, a small amount of alcohols is added to the aqueous electrolyte solution, which induces cellular convection referred to as Marangoni instability. Among the three types of n-alcohol studied here, only n-heptanol induces strong cellular convection. The simulations reveal two required conditions for Marangoni instability: generation of fluctuations in the alcohol distribution on water, and strong correlation between the structural and dynamical properties and salt concentration. Among the three types of n-alcohol studied here, based on the simulations, only n-heptanol satisfies both conditions.
Goldberg, M.C.; Cunningham, K.M.; Weiner, Eugene R.
1993-01-01
Photolysis of mono and di-carboxylic acids that are adsorbed onto the surface of the iron oxyhydroxide (goethite) results in an oxidation of the organic material and a reduction from Fe(III) to Fe(II) in the iron complex. There is a subsequent release of Fe2+ ions into solution. At constant light flux and constant solution light absorption, the factors responsible for the degree of photolytic reaction include: the number of lattice sites that are bonded by the organic acid; the rate of acid readsorption to the surface during photolysis; the conformation and structure of the organic acid; the degree of oxidation of the organic acid; the presence or absence of an ??-hydroxy group on the acid, the number of carbons in the di-acid chain and the conformation of the di-acid. The ability to liberate Fe(III) at pH 6.5 from the geothite lattice is described by the lyotropic series: tartrate>citrate> oxalate > glycolate > maleate > succinate > formate > fumarate > malonate > glutarate > benzoate = butanoate = control. Although a larger amount of iron is liberated, the series is almost the same at pH 5.5 except that oxalate > citrate and succinate > maleate. A set of rate equations are given that describe the release of iron from the goethite lattice. It was observed that the pH of the solution increases during photolysis if the solutions are not buffered. There is evidence to suggest the primary mechanism for all these reactions is an electron transfer from the organic ligand to the Fe(III) in the complex. Of all the iron-oxyhydroxide materials, crystalline goethite is the least soluble in water; yet, this study indicates that in an aqueous suspension, iron can be liberated from the goethite lattice. Further, it has been shown that photolysis can occur in a multiphase system at the sediment- water interface which results in an oxidation of the organic species and release of Fe2+ to solution where it becomes available for further reaction. ?? 1993.
Heterocoagulated clay-derived adsorbents for phosphate decontamination from aqueous solution.
Gan, Fangqun; Luo, Yufeng; Hang, Xiaoshuai; Zhao, Hongting
2016-01-15
A series of nanocomposite adsorbents were prepared by heterocoagulation of negatively charged delaminated montmorillonite (Mt) and positively charged synthetic layered double hydroxide (LDH) colloids with different LDH loading amounts. The mineralogy and physicochemical properties of the resulting nanocomposites were characterized. Their potential applications for phosphate (P) removal from aqueous solution, as a function of P concentration (2.5-200 mg/L), contact time (1 min-48 h) and pH (3-10), were evaluated by using batch adsorption modes. It was found that the adsorption data could be well described by both Freundlich and Langmuir isotherm models. The maximum adsorption capacity of three different LDH heterocoagulated montmorillonites (LDH-Mts) for P removal was found to increase with LDH loadings, reaching 12.6, 16.2 and 23.3 mg/g respectively; Adsorption kinetic data revealed that 90% of adsorption onto LDH-Mts was completed within 1 h (h) and the adsorption process could be well described by the pseudo-second-order model. These results demonstrated that heterocoagulation of Mt and LDH could preserve the adsorption capacity of LDH for P and enhance the stability of both clay minerals, and LDH-Mts could be effectively used as a potential promising filtration medium for P removal.
Modified durian seed as adsorbent for the removal of methyl red dye from aqueous solutions
NASA Astrophysics Data System (ADS)
Ahmad, Mohd Azmier; Ahmad, Norhidayah; Bello, Olugbenga Solomon
2015-12-01
Mesoporous-activated carbon from durian seed (DSAC) was prepared; it was used as adsorbent for the removal of methyl red (MR) dye from aqueous solution. Textural and adsorptive characteristics of activated carbon prepared from raw durian seed (DS), char durian seed (char DS) and activated durian seed (DSAC) were studied using scanning electron microscopy, Fourier transform infra red spectroscopy, proximate analysis and adsorption of nitrogen techniques, respectively. Acidic condition favors the adsorption of MR dye molecule by electrostatic attraction. The maximum dye removal was 92.52 % at pH 6. Experimental data were analyzed by eight model equations: Langmuir, Freundlich, Temkin, Dubinin-Radushkevich, Radke-Prausnitz, Sips, Vieth-Sladek and Brouers-Sotolongo isotherms and it was found that the Freundlich isotherm model fitted the adsorption data most. Adsorption rate constants were determined using pseudo-first-order, pseudo-second-order, Elovich, intraparticle diffusion and Avrami kinetic model equations. The results clearly showed that the adsorption of MR dye onto DSAC followed pseudo-second-order kinetic model. Both intraparticle and film diffusion were involved in the adsorption process. The mean energy of adsorption calculated from D-R isotherm confirmed the involvement of physical adsorption. Thermodynamic parameters were obtained and it was found that the adsorption of MR dye onto DSAC was an endothermic and spontaneous process at the temperatures under investigation.
Heterocoagulated clay-derived adsorbents for phosphate decontamination from aqueous solution.
Gan, Fangqun; Luo, Yufeng; Hang, Xiaoshuai; Zhao, Hongting
2016-01-15
A series of nanocomposite adsorbents were prepared by heterocoagulation of negatively charged delaminated montmorillonite (Mt) and positively charged synthetic layered double hydroxide (LDH) colloids with different LDH loading amounts. The mineralogy and physicochemical properties of the resulting nanocomposites were characterized. Their potential applications for phosphate (P) removal from aqueous solution, as a function of P concentration (2.5-200 mg/L), contact time (1 min-48 h) and pH (3-10), were evaluated by using batch adsorption modes. It was found that the adsorption data could be well described by both Freundlich and Langmuir isotherm models. The maximum adsorption capacity of three different LDH heterocoagulated montmorillonites (LDH-Mts) for P removal was found to increase with LDH loadings, reaching 12.6, 16.2 and 23.3 mg/g respectively; Adsorption kinetic data revealed that 90% of adsorption onto LDH-Mts was completed within 1 h (h) and the adsorption process could be well described by the pseudo-second-order model. These results demonstrated that heterocoagulation of Mt and LDH could preserve the adsorption capacity of LDH for P and enhance the stability of both clay minerals, and LDH-Mts could be effectively used as a potential promising filtration medium for P removal. PMID:26468604
Smith, G.; Baker, S.; Toprakcioglu, C.
1996-09-01
This is the final report of a three-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Polymer-based separation techniques rely on the ability of a binding portion of the polymer to interact with a specific molecule in a solution flowing past the polymer. The location of the binding site within or out of the entangled polymer chains is thus crucial to the effectiveness of these methods. For this reason, the details of flow induced deformation of the polymer chains is important in such applications as exclusion chromatography, waste water treatment, ultrafiltration, enhanced oil recovery and microbial adhesion. Few techniques exist to examine the structure and orientation of polymeric materials, and even fewer to examine systems in a dynamic fluid flow. The goal of this project was to understand the molecular structure and orientation of adsorbed polymers with and without active binding ligands as a function of solvent shear rate, solvent power, polymer molecular weight, surface polymer coverage and heterogeneity of the surface polymer chains by neutron reflectometry in a newly designed shear cell. Geometrical effects on binding of molecules in the flow was also studied subject to the same parameters.
Chervanyov, A I
2014-12-28
We develop an analytic liquid-state theory of the effective interactions induced by reversibly adsorbing polymers, acting between colloids immersed in a polymer melt. This theory is based on the polymer reference interaction site model that has no restrictions with respect to the density of the polymer system and colloid-to-polymer size ratio. By making use of the developed theory, we calculate the potential of the polymer mediated interactions as a function of the colloid radius, strength and range of the adsorption potential, and the polymer density. In addition, we investigate the behavior of the second virial coefficient as a function of the polymer density in both the colloid and nano-particle limits. We found out that the presence of the adsorption interactions significantly changes the polymer mediated forces relative to the case of the pure entropic depletion interactions, showing most pronounced difference in the case of large polymer densities and small colloid-to-polymer size ratios. The significance of the above differences is determined by the relation between the range of the adsorption potential and polymer correlation length.
Chervanyov, A I
2014-12-28
We develop an analytic liquid-state theory of the effective interactions induced by reversibly adsorbing polymers, acting between colloids immersed in a polymer melt. This theory is based on the polymer reference interaction site model that has no restrictions with respect to the density of the polymer system and colloid-to-polymer size ratio. By making use of the developed theory, we calculate the potential of the polymer mediated interactions as a function of the colloid radius, strength and range of the adsorption potential, and the polymer density. In addition, we investigate the behavior of the second virial coefficient as a function of the polymer density in both the colloid and nano-particle limits. We found out that the presence of the adsorption interactions significantly changes the polymer mediated forces relative to the case of the pure entropic depletion interactions, showing most pronounced difference in the case of large polymer densities and small colloid-to-polymer size ratios. The significance of the above differences is determined by the relation between the range of the adsorption potential and polymer correlation length. PMID:25554175
Alves, Cibele C O; Franca, Adriana S; Oliveira, Leandro S
2013-01-01
Adsorption of phenolic amino acids, such as phenylalanine and tyrosine, is quite relevant for the production of protein hydrolysates used as dietary formulations for patients suffering from congenital disorders of amino acid metabolism, such as phenylketonuria. In this study, an adsorbent prepared from corn cobs was evaluated for the removal of tyrosine (Tyr) from both a single component solution and a binary aqueous solution with phenylalanine (Phe). The adsorption behavior of tyrosine was similar to that of phenylalanine in single component solutions, however, with a much lower adsorption capacity (14 mg g(-1) for Tyr compared to 109 mg g(-1) for Phe). Tyr adsorption kinetics was satisfactorily described by a pseudosecond-order model as it was for Phe. In adsorption equilibrium studies for binary mixtures, the presence of Tyr in Phe solutions favored Phe faster adsorption whereas the opposite behavior was observed for the presence of Phe in Tyr solutions. Such results indicate that, in binary systems, Phe will be adsorbed preferably to Tyr, and this is a welcome feature when employing the prepared adsorbent for the removal of Phe from protein hydrolysates to be used in dietary formulations for phenylketonuria treatment.
Yu, Min; Doak, Peter; Tamblyn, Isaac; Neaton, Jeffrey B
2013-05-16
Functional hybrid interfaces between organic molecules and semiconductors are central to many emerging information and solar energy conversion technologies. Here we demonstrate a general, empirical parameter-free approach for computing and understanding frontier orbital energies - or redox levels - of a broad class of covalently bonded organic-semiconductor surfaces. We develop this framework in the context of specific density functional theory (DFT) and many-body perturbation theory calculations, within the GW approximation, of an exemplar interface, thiophene-functionalized silicon (111). Through detailed calculations taking into account structural and binding energetics of mixed-monolayers consisting of both covalently attached thiophene and hydrogen, chlorine, methyl, and other passivating groups, we quantify the impact of coverage, nonlocal polarization, and interface dipole effects on the alignment of the thiophene frontier orbital energies with the silicon band edges. For thiophene adsorbate frontier orbital energies, we observe significant corrections to standard DFT (∼1 eV), including large nonlocal electrostatic polarization effects (∼1.6 eV). Importantly, both results can be rationalized from knowledge of the electronic structure of the isolated thiophene molecule and silicon substrate systems. Silicon band edge energies are predicted to vary by more than 2.5 eV, while molecular orbital energies stay similar, with the different functional groups studied, suggesting the prospect of tuning energy alignment over a wide range for photoelectrochemistry and other applications.
Supersaturated Electrolyte Solutions: Theory and Experiment
NASA Technical Reports Server (NTRS)
Izmailov, Alexander F.; Myerson, Allan S.; Na, Han-Soo
1995-01-01
Highly supersaturated electrolyte solutions can be prepared and studied employing an electrodynamic levitator trap (ELT) technique. The ELT technique involves containerless suspension of a microdroplet thus eliminating dust, dirt, and container walls which normally cause heterogeneous nucleation. This allows very high supersaturations to be achieved. A theoretical study of the experimental results obtained for the water activity in microdroplets of various electrolyte solutions is based on the development of the Cahn-Hilliard formalism for electrolyte solutions. In the approach suggested the metastable state for electrolyte solutions is described in terms of the conserved order parameter omega(r,t) associated with fluctuations of the mean solute concentration n(sub 0). Parameters of the corresponding Ginzburg-Landau free energy functional which defines the dynamics of metastable state relaxation are determined and expressed through the experimentally measured quantities. A correspondence of 96-99 % between theory and experiment for all solutions studied was achieved and allowed the determination of an analytical expression for the spinodal concentration n(sub spin), and its calculation for various electrolyte solutions at 298 K. The assumption that subcritical solute clusters consist of the electrically neutral Bjerrum pairs has allowed both analytical and numerical investigation of the number-size N(sub c) of nucleation monomers (aggregates of the Bjerrum pairs) which are elementary units of the solute critical clusters. This has also allowed estimations for the surface tension Alpha, and equilibrium bulk energy Beta per solute molecule in the nucleation monomers. The dependence of these properties on the temperature T and on the solute concentration n(sub 0) through the entire metastable zone (from saturation concentration n(sub sat) to spinodal n(sub spin) is examined. It has been demonstrated that there are the following asymptotics: N(sub c), = I at spinodal
Ghorai, Soumitra; Sarkar, Amit Kumar; Panda, A B; Pal, Sagar
2013-09-01
The aim of this work is to study the feasibility of XG-g-PAM/SiO2 nanocomposite towards its potential application as high performance adsorbent for removal of Congo red (CR) dye from aqueous solution. The surface area, average pore size and total pore volume of the developed nanocomposite has been determined. The efficiency of CR dye adsorption depends on various factors like pH, temperature of the solution, equilibrium time of adsorption, agitation speed, initial concentration of dye and adsorbent dosage. It has been observed that the nanocomposite is having excellent CR dye adsorption capacity (Q0=209.205 mg g(-1)), which is considerably high. The dye adsorption process is controlled by pseudo-second order and intraparticle diffusion kinetic models. The adsorption equilibrium data correlates well with Langmuir isotherm. Desorption study indicates the efficient regeneration ability of the dye loaded nanocomposite.
Ghorai, Soumitra; Sarkar, Amit Kumar; Panda, A B; Pal, Sagar
2013-09-01
The aim of this work is to study the feasibility of XG-g-PAM/SiO2 nanocomposite towards its potential application as high performance adsorbent for removal of Congo red (CR) dye from aqueous solution. The surface area, average pore size and total pore volume of the developed nanocomposite has been determined. The efficiency of CR dye adsorption depends on various factors like pH, temperature of the solution, equilibrium time of adsorption, agitation speed, initial concentration of dye and adsorbent dosage. It has been observed that the nanocomposite is having excellent CR dye adsorption capacity (Q0=209.205 mg g(-1)), which is considerably high. The dye adsorption process is controlled by pseudo-second order and intraparticle diffusion kinetic models. The adsorption equilibrium data correlates well with Langmuir isotherm. Desorption study indicates the efficient regeneration ability of the dye loaded nanocomposite. PMID:23896441
Ritter, J.A.; Navratil, J.D.
1996-10-01
We are studying the effects of an applied magnetic field on the adsorption of metals from aqueous solutions using magnetic adsorbent materials. Certain magnetic adsorbent materials are well known for their metal adsorption properties, e.g., magnetite readily removes metals from aqueous solutions in the absence of a magnetic field. However, recent results from our work suggest that a synergistic effect between a magnetic adsorbent material and an external magnetic field may be responsible for the enhanced removal of metals from waste water. Epichlorohydrin resin beads coated with magnetite, when placed in a fixed-bed surrounded by a magnetic field, exhibited a significant increase in the magnetite capacity for plutonium and americium compared to numerous batch studies done with various forms of magnetite in the absence of a magnetic field. The removal of various metals from aqueous solutions at different pHs, concentrations, and magnetic field strengths is currently being investigated using the non-porous, magnetite-coated epichlorohydrin resin. The objective of this presentation is to give an overview of our most recent experimental findings.
A monopole solution in open string theory
NASA Astrophysics Data System (ADS)
Behrndt, K.
1994-02-01
We investigate a solution of the Weyl invariance conditions in open string theory in four dimensions. In the closed string sector this solution is a combination of the SU(2) Wess-Zumino-Witten model and a Liouville theory. The investigation is carried out in the σ model approach where we have coupled all massless modes (especiallyan abelian gauge field via the boundary) and tachyon fields. Neglecting all higher derivatives in the field strength we get an exact result which can be interpreted as a monopole configuration living in non-trivia space-time. The masses of both tachyon fields are quantized by cWZW. But only for massless tachyons ( cWZW = 1) the corresponding vertex operators are well defined.
Peláez-Cid, A A; Velázquez-Ugalde, I; Herrera-González, A M; García-Serrano, J
2013-11-30
For this research, three different adsorbents, one untreated and two chemically activated, were prepared from Opuntia ficus-indica fruit waste. By the construction of adsorption isotherms, its adsorption capabilities and the viability of its use in the removal of textile basic and direct type dyes were determined. It was found that the adsorbent with the most adsorption capacity for basic dyes was the one activated with NaClO, and, for direct dyes, it was the one activated with NaOH. Langmuir and Freundlich equations isotherms were applied for the analysis of the experimental data. It was found that the Freundlich model best described the adsorption behavior. The adsorption capacity was improved when the pH of the dye solution had an acid value. The specific surface area of the adsorbents was calculated by means of methylene blue adsorption at 298 K to stay within a range between 348 and 643 m(2) g(-1). The FTIR spectroscopic characterization technique, the SEM, the point of zero charge, and the elemental analysis show the chemical and physical characteristics of the studied adsorbents, which confirm the adsorption results obtained.
Adsorption of Hg(II) from aqueous solutions using TiO2 and titanate nanotube adsorbents
NASA Astrophysics Data System (ADS)
López-Muñoz, María-José; Arencibia, Amaya; Cerro, Luis; Pascual, Raquel; Melgar, Álvaro
2016-03-01
Titania and titanate nanotubes were evaluated as adsorbents for the removal of Hg(II) from aqueous solution. Commercial titanium dioxide (TiO2-P25, Evonik), a synthesized anatase sample obtained by the sol-gel method (TiO2-SG) and titanate nanotubes (TNT) prepared via hydrothermal treatment were compared. Mercury adsorption was analysed by kinetic and equilibrium experiments, studying the influence of pH and the type of adsorbents. The kinetics of Hg(II) adsorption on titania and titanate nanotubes could be well described by the pseudo-second order model. It was found that the process is generally fast with small differences between adsorbents, which cannot be explained by their dissimilarities in textural properties. Equilibrium isotherm data were best fitted with the Sips isotherm model. The maximum adsorption capacities of Hg(II) were achieved with titanate nanotubes sample, whereas between both titania samples, TiO2-SG exhibited the highest mercury uptake. For all adsorbents, adsorption capacities were enhanced as pH was increased, achieving at pH 10 Hg(II) adsorption capacities of 100, 121, and 140 mg g-1 for TiO2-P25, TiO2-SG, and TNT, respectively. Differences between samples were discussed in terms of their crystalline phase composition and chemical nature of both, mercury species and surface active sites.
Chervanyov, A I; Heinrich, G
2008-08-21
Based on the obtained exact analytic solution, we calculate the adsorption-desorption diagram that describes the adsorption of Gaussian polymers onto a rigid surface that bears a periodic array of the adsorbing centers. It is shown that the polymer adsorption onto this substrate is fully governed by a delicate balance between the entropic depletion repulsion of polymers from the rigid surface and their attraction to the adsorbing centers. Magnitudes of these competitive effects are calculated in terms of the reduced overall affinity of the substrate eta(-1) and the reduced separation between the adsorbing centers d. The calculated exact adsorption-desorption diagram eta(d) that describes the equilibrium between the above depletion and adsorption interactions, is shown to obey the scaling law eta approximately d(-1.17).
Accuracy of density functional theory in the prediction of carbon dioxide adsorbent materials.
Cazorla, Claudio; Shevlin, Stephen A
2013-04-01
Density functional theory (DFT) has become the computational method of choice for modeling and characterization of carbon dioxide adsorbents, a broad family of materials which at present are urgently sought after for environmental applications. The description of polar carbon dioxide (CO(2)) molecules in low-coordinated environments like surfaces and porous materials, however, may be challenging for local and semi-local DFT approximations. Here, we present a thorough computational study in which the accuracy of DFT methods in describing the interactions of CO(2) with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely anthracene (C(14)H(10)) molecules, is assessed. We find that gas-adsorption energies and equilibrium structures obtained with standard (i.e. LDA and GGA), hybrid (i.e. PBE0 and B3LYP) and van der Waals exchange-correlation functionals of DFT dramatically differ from the results obtained with second-order Møller-Plesset perturbation theory (MP2), an accurate computational quantum chemistry method. The major disagreements found can be mostly rationalized in terms of electron correlation errors that lead to wrong charge-transfer and electrostatic Coulomb interactions between CO(2) and AEM-decorated anthracene molecules. Nevertheless, we show that when the concentration of AEM atoms in anthracene is tuned to resemble as closely as possible the electronic structure of AEM-decorated graphene (i.e. an extended two-dimensional material), hybrid exchange-correlation DFT and MP2 methods quantitatively provide similar results. PMID:23361567
Indah, S; Helard, D; Sasmita, A
2016-01-01
Adsorption of iron from aqueous solution by using maize husk (Zea mays L.) as a low-cost adsorbent was studied. Batch experiments were carried out at ambient temperature, 0.075-0.250 mm of particle size and 100 rpm of agitation speed to determine the influence of initial pH, adsorbent dose, initial concentration and contact time on the removal of iron. Langmuir and Freundlich models were applied to describe the adsorption isotherm of iron by maize husk. The results showed that optimum condition of iron removal were 4 of pH solution, 20 g/L of adsorbent dose, 10 mg/L of Fe concentration and 15 min of contact time of adsorption with 0.499 mg Fe/g maize husk of adsorption capacity. Experimental data fitted well to Langmuir's adsorption equilibrium isotherm within the concentration range studied. This study demonstrated that maize husk, which is an agricultural waste, has potential for iron removal from groundwater or other polluted waters.
Ma, Fang; Du, Hongtao; Li, Ronghua; Zhang, Zengqiang
2016-01-01
In this work, pyridinium-functionalized silica nanoparticles adsorbent (PC/SiO2/Fe3O4) was synthesized for phosphate removal from aqueous solutions. The removal efficiency of phosphate on the PC/SiO2/Fe3O4 was carried out and investigated under various conditions such as pH, contact temperature and initial concentration. The results showed that the adsorption equilibrium could be reached within 10 min, which fitted a Langmuir isotherm model, with maximum adsorption capacity of 94.16 mg/g, and the kinetic data were fitted well by pseudo-second-order and intra-particle diffusion models. Phosphate loaded on the adsorbents could be easily desorbed with 0.2 mol/L of NaOH, and the adsorbents showed good reusability. The adsorption capacity was still around 50 mg/g after 10 times of reuse. All the results demonstrated that this pyridinium-functionalized mesoporous material could be used for the phosphate removal from aqueous solution and it was easy to collect due to its magnetic properties. PMID:27642832
Indah, S; Helard, D; Sasmita, A
2016-01-01
Adsorption of iron from aqueous solution by using maize husk (Zea mays L.) as a low-cost adsorbent was studied. Batch experiments were carried out at ambient temperature, 0.075-0.250 mm of particle size and 100 rpm of agitation speed to determine the influence of initial pH, adsorbent dose, initial concentration and contact time on the removal of iron. Langmuir and Freundlich models were applied to describe the adsorption isotherm of iron by maize husk. The results showed that optimum condition of iron removal were 4 of pH solution, 20 g/L of adsorbent dose, 10 mg/L of Fe concentration and 15 min of contact time of adsorption with 0.499 mg Fe/g maize husk of adsorption capacity. Experimental data fitted well to Langmuir's adsorption equilibrium isotherm within the concentration range studied. This study demonstrated that maize husk, which is an agricultural waste, has potential for iron removal from groundwater or other polluted waters. PMID:27332838
Dávila-Jiménez, Martín M; Elizalde-González, María P; Hernández-Montoya, Virginia
2009-12-01
In this study the husk of mango seed and two carbonaceous adsorbents prepared from it were used to study the adsorption behavior of eight acid dyes. The adsorbed amount in mmol m(-2) decayed asymptotically as the molecular volume and area increased. The interaction between the studied dyes and the mesoporous carbon was governed by the ionic species in solution and the acidic/basic groups on the surface. Less than 50% of the external surface of the microporous carbon became covered with the dyes molecules, though monolayer formation demonstrating specific interactions only with active sites on the surface and the adsorption magnitudes correlated with the shape parameter of the molecule within a particular dye group. The adsorption behavior in mixtures was determined by the molecular volume of the constituents; the greater the molecular volume difference, the greater the effect on the adsorbed amount. We also demonstrated that the raw husk of the mango seed can be used to remove up to 50% from model 50 mg l(-1) solutions of the studied acid dyes.
Schram, Caitlin J; Taylor, Lynne S; Beaudoin, Stephen P
2015-10-20
The bioavailability of orally administered drugs that exhibit poor aqueous solubility can be enhanced with the use of supersaturating dosage forms. Stabilization of these forms by preventing or inhibiting crystallization in solution is an important area of study. Polymers can be used to stabilize supersaturated systems; however, the properties that impact their effectiveness as crystal growth rate inhibitors are not yet fully understood. In this study, the impact of various polymers on the crystal growth rate of felodipine and the conformation of these polymers adsorbed to crystalline felodipine was investigated in order to gain a mechanistic understanding of crystal growth inhibition. It was determined that polymer hydrophobicity impacted polymer adsorption as well as adsorbed polymer conformation. Polymer conformation impacts its surface coverage, which was shown to directly correlate to the polymer's effectiveness as a growth rate inhibitor. By modeling this correlation, it is possible to predict polymer effectiveness given the surface coverage of the polymer.
A new perturbation theory for electrolyte solutions
NASA Astrophysics Data System (ADS)
Drunsel, F.; Zmpitas, W.; Gross, J.
2014-08-01
Developing physically based equations of state for electrolyte solutions is demanding due to the long range behaviour of the Coulombic interaction potentials. In this work, we present a new perturbation approach for nonprimitive model electrolyte solutions consisting of hard spheres with a positive or negative point charge or with point dipoles. We overcome the problem of diverging correlation integrals by separating the interaction potentials into short ranged parts and a long ranged contribution. For the point charges, the division is done like in most implementations of the Ewald sum. The perturbation expansion to 3rd order is formulated using the short ranged part of the potentials only, which results in converging correlation integrals for which we provide simple analytical expressions. The long range contribution to the Helmholtz energy is taken into account by a analytical term that has recently been presented by Rodgers and Weeks [J. M. Rodgers and J. D. Weeks, J. Chem. Phys. 131, 244108 (2009)]. In order to assess the proposed theory, we present molecular simulation data for Helmholtz energies of the same model electrolyte solutions. Predictions for the Helmholtz energy from the new theory are found to be in very good agreement with results from the molecular simulations for all state points we regarded.
As(V) adsorption onto nanoporous titania adsorbents (NTAs): effects of solution composition.
Han, Dong Suk; Batchelor, Bill; Park, Sung Hyuk; Abdel-Wahab, Ahmed
2012-08-30
This study has focused on developing two nanoporous titania adsorbents (NTA) to enhance removal efficiency of adsorption process for As(V) by characterizing the effects of pH and phosphate concentration on their sorption capacities and behaviors. One type of adsorbent is a mesoporous titania (MT) solid phase and the other is group of a highly ordered mesoporous silica solids (SBA-15) that can incorporate different levels of reactive titania sorption sites. Microscopic analysis showed that Ti((25))-SBA-15 (Ti/SBA=0.25 g/g) had titania nanostructured mesopores that do not rupture the highly ordered hexagonal silica framework. However, MT has disordered, wormhole-like mesopores that are caused by interparticle porosity. Adsorption experiments showed that Ti((25))-SBA-15 had a greater sorption capacity for As(V) than did Ti((15))-SBA-15 or Ti((35))-SBA-15 and the amount of As(V) adsorbed generally decreased as pH increased. Higher removal of As(V) was observed with Ti((25))-SBA-15 than with MT at pH 4, but MT had higher removals at higher pH (7, 9.5), even though MT has a lower specific surface area. However, in the presence of phosphate, MT showed higher removal of As(V) at low pH rather than did Ti((25))-SBA-15. As expected, the NTAs showed very fast sorption kinetics, but they followed a bi-phasic sorption pattern.
Magnetic Fe3O4@C nanoparticles as adsorbents for removal of amoxicillin from aqueous solution.
Kakavandi, Babak; Esrafili, Ali; Mohseni-Bandpi, Anoushiravan; Jonidi Jafari, Ahmad; Rezaei Kalantary, Roshanak
2014-01-01
In the present study, powder activated carbon (PAC) combined with Fe(3)O(4) magnetite nanoparticles (MNPs) were used for the preparation of magnetic composites (MNPs-PAC), which was used as an adsorbent for amoxicillin (AMX) removal. The properties of magnetic activated carbon were characterized by scanning electron microscopy, transmission electron microscopy, X-ray diffraction, Brunaeur, Emmett and Teller and vibrating sample magnetometer. The operational factors affecting adsorption such as pH, contact time, adsorbent dosage, initial AMX concentration and temperature were studied in detail. The high surface area and saturation magnetization for the synthesized adsorbent were found to be 671.2 m(2)/g and 6.94 emu/g, respectively. The equilibrium time of the adsorption process was 90 min. Studies of adsorption equilibrium and kinetic models revealed that the adsorption of AMX onto MNPs-PAC followed Freundlich and Langmuir isotherms and pseudo-second-order kinetic models. The calculated values of the thermodynamic parameters, such as ΔG°, ΔH° and ΔS° demonstrated that the AMX adsorption was endothermic and spontaneous in nature. It could be concluded that MNPs-PAC have a great potential for antibiotic removal from aquatic media.
Aly, Zaynab; Graulet, Adrien; Scales, Nicholas; Hanley, Tracey
2014-03-01
Economic adsorbents in bead form were fabricated and utilised for the adsorption of Al(3+) from aqueous solutions. Polyacrylonitrile (PAN) beads, PAN powder and the thermally treated PAN beads (250 °C/48 h/Ar and 600 °C/48 h/Ar-H2) were characterised using different techniques including Fourier transform infrared spectroscopy, X-ray diffraction, specific surface analysis (Brunauer-Emmett-Teller), thermogravimetric analysis as well as scanning electron microscopy. Effects of pH, contact time, kinetics and adsorption isotherms at different temperatures were investigated in batch mode experiments. Aluminium kinetic data best fit the Lagergren pseudo-second-order adsorption model indicating a one-step, surface-only, adsorption process with chemisorption being the rate limiting step. Equilibrium adsorption data followed a Langmuir adsorption model with fairly low monolayer adsorption capacities suitable for freshwater clean-up only. Various constants including thermodynamic constants were evaluated from the experimental results obtained at 20, 40 and 60 °C. Positive values of ΔH° indicated that the adsorption of Al(3+) onto all three adsorbents was endothermic with less energy input required for PAN powder compared to PAN beads and low-temperature thermally treated PAN. Negative ΔG° values indicated that the aluminium adsorption process was spontaneous for all adsorbents examined.
NASA Astrophysics Data System (ADS)
Naeimi, Atena; Saeidi, Mahboubeh; Baroumand, Naser
2016-10-01
In this study, carboxylic multiwall carbon nanotubes (CMNTs) were used as an adsorbent for removing fenvalerate as a toxic insecticide from solution through batch experiments. The influence of four independent parameters of HCl, initial fenvalerate concentration, CMNTs dosage, and contact time on the fenvalerate adsorption process was investigated. Raman spectroscopy and thermogravimetric analysis confirmed that the adsorption and maximum adsorption capacity (40.0 mg g-1) showed high adsorption potential of the proposed sorbent. The kinetic, isothermic, and thermodynamic of fenvalerate adsorptionon CMNTs were evaluated to better understand this environmental friendly adsorption strategy. A pseudo-first-order kinetic described very well the experimental data of the adsorption kinetics. The experimental data found to be properly fitted to Freundlich model, which indicates that the sorption takes place on a heterogeneous material. The thermodynamic results showed the negative value of the standard free energy (Δ G0 ) and standard enthalpy change (Δ H0 ) showing an exothermic and spontaneous system. Repeated availability of adsorbent investigated and SEM and HRTEM of reused adsorbent showed stability and non-aggregatable attributes of CMNTs.
Baig, Shams Ali; Sheng, TianTian; Sun, Chen; Xue, XiaoQin; Tan, LiSha; Xu, XinHua
2014-01-01
The presence of elevated concentration of arsenic in water sources is considered to be health hazard globally. Calcination process is known to change the surface efficacy of the adsorbent. In current study, five adsorbent composites: uncalcined and calcined Fe3O4-HBC prepared at different temperatures (400°C and 1000°C) and environment (air and nitrogen) were investigated for the adsorptive removal of As(V) and As(III) from aqueous solutions determining the influence of solution's pH, contact time, temperature, arsenic concentration and phosphate anions. Characterizations from FTIR, XRD, HT-XRD, BET and SEM analyses revealed that the Fe3O4-HBC composite at higher calcination temperature under nitrogen formed a new product (fayalite, Fe2SiO4) via phase transformation. In aqueous medium, ligand exchange between arsenic and the effective sorbent site ( = FeOOH) was established from the release of hydroxyl group. Langmuir model suggested data of the five adsorbent composites follow the order: Fe3O4-HBC-1000°C(N2)>Fe3O4-HBC (uncalcined)>Fe3O4-HBC-400°C(N2)>Fe3O4-HBC-400°C(air)>Fe3O4-HBC-1000°C(air) and the maximum As(V) and As(III) adsorption capacities were found to be about 3.35 mg g−1 and 3.07 mg g−1, respectively. The adsorption of As(V) and As(III) remained stable in a wider pH range (4–10) using Fe3O4-HBC-1000°C(N2). Additionally, adsorption data fitted well in pseudo-second-order (R2>0.99) rather than pseudo-first-order kinetics model. The adsorption of As(V) and As(III) onto adsorbent composites increase with increase in temperatures indicating that it is an endothermic process. Phosphate concentration (0.0l mM or higher) strongly inhibited As(V) and As(III) removal through the mechanism of competitive adsorption. This study suggests that the selective calcination process could be useful to improve the adsorbent efficiency for enhanced arsenic removal from contaminated water. PMID:24967645
Zhang, Gaosheng; Ren, Zongming; Zhang, Xiwang; Chen, Jing
2013-08-01
To obtain a highly efficient and low-cost adsorbent for arsenic removal from water, a novel nanostructured Fe-Cu binary oxide was synthesized via a facile co-precipitation method. Various techniques including BET surface area measurement, powder XRD, SEM, and XPS were used to characterize the synthetic Fe-Cu binary oxide. It showed that the oxide was poorly crystalline, 2-line ferrihydrite-like and was aggregated with many nanosized particles. Laboratory experiments were performed to investigate adsorption kinetics, adsorption isotherms, pH adsorption edge and regeneration of spent adsorbent. The results indicated that the Fe-Cu binary oxide with a Cu: Fe molar ratio of 1:2 had excellent performance in removing both As(V) and As(III) from water, and the maximal adsorption capacities for As(V) and As(III) were 82.7 and 122.3 mg/g at pH 7.0, respectively. The values are favorable, compared to those reported in the literature using other adsorbents. The coexisting sulfate and carbonate had no significant effect on arsenic removal. However, the presence of phosphate obviously inhibited the arsenic removal, especially at high concentrations. Moreover, the Fe-Cu binary oxide could be readily regenerated using NaOH solution and be repeatedly used. The Fe-Cu binary oxide could be a promising adsorbent for both As(V) and As(III) removal because of its excellent performance, facile and low-cost synthesis process, and easy regeneration.
Density functional theory study of Fe, Co, and Ni adatoms and dimers adsorbed on graphene
NASA Astrophysics Data System (ADS)
Johll, Harman; Kang, Hway Chuan; Tok, Eng Soon
2009-06-01
Metal clusters have been investigated rather intensely for both fundamental and technological reasons. In this work we report the results of plane-wave density functional theory calculations of Fe, Co, and Ni adatoms and dimers adsorbed on graphene. We study both homonuclear and heteronuclear dimers, and the latter includes mixed dimers of Fe, Co, and Ni along with dimers of these elements with Pt. Our work is motivated by the fundamental interest in their configurational and magnetic properties. We calculated the adsorption site, the structure and relative stabilities of various adsorption configurations, the band structures, the atomic projected electronic density of states, and the magnetic moments of the adatoms and dimers. Contrary to previous work, our results show that adatoms bind weakly to graphene with binding energies ranging from 0.2 to 1.4 eV depending on the adsorption site and species. For both homonuclear and heteronuclear dimers the binding energies per atom are lower than the respective adatom cases, ranging from 0.1 to 0.5 eV per metal atom. The most strongly bound configurations for all the dimers studied are those with the dimer axis (nearly) perpendicular to the graphene plane and bound at the hole site. These configurations, which, to our knowledge, have not been considered in previous work, also turn out to have the largest enhancement of the magnetic moment at least for the atom farther from the graphene. The binding energies of these most strongly bound dimers are dependent on three factors, namely, the interconfigurational energy change in the dimer atom farther from graphene upon desorption, the charge transfer from the dimer to the graphene, and the adsorption site favored by the atom closer to the graphene sheet. The first factor is dominant for all the dimers studied here except for CoPt and NiPt. The relatively high electronegativity of Pt affects the character of the charge transfer from the dimer to graphene. In most of the dimers
Parhi, Purnendu; Golas, Avantika; Barnthip, Naris; Noh, Hyeran; Vogler, Erwin A.
2009-01-01
Silanized-glass-particle adsorbent capacities are extracted from adsorption isotherms of human serum albumin (HSA, 66 kDa), immunoglobulin G (IgG, 160 kDa), fibrinogen (Fib, 341 kDa), and immunoglobulin M (IgM, 1000 kDa) for adsorbent surface energies sampling the observable range of water wettability. Adsorbent capacity expressed as either mass-or-moles per-unit-adsorbent-area increases with protein molecular weight (MW) in a manner that is quantitatively inconsistent with the idea that proteins adsorb as a monolayer at the solution-material interface in any physically-realizable configuration or state of denaturation. Capacity decreases monotonically with increasing adsorbent hydrophilicity to the limit-of-detection (LOD) near τo = 30 dyne/cm (θ~65o) for all protein/surface combinations studied (where τo≡γlvocosθ is the water adhesion tension, γlvo is the interfacial tension of pure-buffer solution, and θ is the buffer advancing contact angle). Experimental evidence thus shows that adsorbent capacity depends on both adsorbent surface energy and adsorbate size. Comparison of theory to experiment implies that proteins do not adsorb onto a two-dimensional (2D) interfacial plane as frequently depicted in the literature but rather partition from solution into a three-dimensional (3D) interphase region that separates the physical surface from bulk solution. This interphase has a finite volume related to the dimensions of hydrated protein in the adsorbed state (defining “layer” thickness). The interphase can be comprised of a number of adsorbed-protein layers depending on the solution concentration in which adsorbent is immersed, molecular volume of the adsorbing protein (proportional to MW), and adsorbent hydrophilicity. Multilayer adsorption accounts for adsorbent capacity over-and-above monolayer and is inconsistent with the idea that protein adsorbs to surfaces primarily through protein/surface interactions because proteins within second (or higher
Enhanced Arsenate Removal Performance in Aqueous Solution by Yttrium-Based Adsorbents.
Lee, Sang-Ho; Kim, Kyoung-Woong; Lee, Byung-Tae; Bang, Sunbaek; Kim, Hyunseok; Kang, Hyorang; Jang, Am
2015-10-26
Arsenic contamination in drinking water has become an increasingly important issue due to its high toxicity to humans. The present study focuses on the development of the yttrium-based adsorbents, with basic yttrium carbonate (BYC), Ti-loaded basic yttrium carbonate (Ti-loaded BYC) and yttrium hydroxide prepared using a co-precipitation method. The Langmuir isotherm results confirmed the maximum adsorption capacity of Ti-loaded BYC (348.5 mg/g) was 25% higher than either BYC (289.6 mg/g) or yttrium hydroxide (206.5 mg/g) due to its increased specific surface area (82 m²/g) and surface charge (PZC: 8.4). Pseudo first- and second-order kinetic models further confirmed that the arsenate removal rate of Ti-loaded BYC was faster than for BYC and yttrium hydroxide. It was subsequently posited that the dominant removal mechanism of BYC and Ti-loaded BYC was the carbonate-arsenate ion exchange process, whereas yttrium hydroxide was regarded to be a co-precipitation process. The Ti-loaded BYC also displayed the highest adsorption affinity for a wide pH range (3-11) and in the presence of coexisting anionic species such as phosphate, silicate, and bicarbonate. Therefore, it is expected that Ti-loaded BYC can be used as an effective and practical adsorbent for arsenate remediation in drinking water.
Enhanced Arsenate Removal Performance in Aqueous Solution by Yttrium-Based Adsorbents.
Lee, Sang-Ho; Kim, Kyoung-Woong; Lee, Byung-Tae; Bang, Sunbaek; Kim, Hyunseok; Kang, Hyorang; Jang, Am
2015-10-01
Arsenic contamination in drinking water has become an increasingly important issue due to its high toxicity to humans. The present study focuses on the development of the yttrium-based adsorbents, with basic yttrium carbonate (BYC), Ti-loaded basic yttrium carbonate (Ti-loaded BYC) and yttrium hydroxide prepared using a co-precipitation method. The Langmuir isotherm results confirmed the maximum adsorption capacity of Ti-loaded BYC (348.5 mg/g) was 25% higher than either BYC (289.6 mg/g) or yttrium hydroxide (206.5 mg/g) due to its increased specific surface area (82 m²/g) and surface charge (PZC: 8.4). Pseudo first- and second-order kinetic models further confirmed that the arsenate removal rate of Ti-loaded BYC was faster than for BYC and yttrium hydroxide. It was subsequently posited that the dominant removal mechanism of BYC and Ti-loaded BYC was the carbonate-arsenate ion exchange process, whereas yttrium hydroxide was regarded to be a co-precipitation process. The Ti-loaded BYC also displayed the highest adsorption affinity for a wide pH range (3-11) and in the presence of coexisting anionic species such as phosphate, silicate, and bicarbonate. Therefore, it is expected that Ti-loaded BYC can be used as an effective and practical adsorbent for arsenate remediation in drinking water. PMID:26516879
Enhanced Arsenate Removal Performance in Aqueous Solution by Yttrium-Based Adsorbents
Lee, Sang-Ho; Kim, Kyoung-Woong; Lee, Byung-Tae; Bang, Sunbaek; Kim, Hyunseok; Kang, Hyorang; Jang, Am
2015-01-01
Arsenic contamination in drinking water has become an increasingly important issue due to its high toxicity to humans. The present study focuses on the development of the yttrium-based adsorbents, with basic yttrium carbonate (BYC), Ti-loaded basic yttrium carbonate (Ti-loaded BYC) and yttrium hydroxide prepared using a co-precipitation method. The Langmuir isotherm results confirmed the maximum adsorption capacity of Ti-loaded BYC (348.5 mg/g) was 25% higher than either BYC (289.6 mg/g) or yttrium hydroxide (206.5 mg/g) due to its increased specific surface area (82 m2/g) and surface charge (PZC: 8.4). Pseudo first- and second-order kinetic models further confirmed that the arsenate removal rate of Ti-loaded BYC was faster than for BYC and yttrium hydroxide. It was subsequently posited that the dominant removal mechanism of BYC and Ti-loaded BYC was the carbonate-arsenate ion exchange process, whereas yttrium hydroxide was regarded to be a co-precipitation process. The Ti-loaded BYC also displayed the highest adsorption affinity for a wide pH range (3–11) and in the presence of coexisting anionic species such as phosphate, silicate, and bicarbonate. Therefore, it is expected that Ti-loaded BYC can be used as an effective and practical adsorbent for arsenate remediation in drinking water. PMID:26516879
Research on the theory and application of adsorbed natural gas used in new energy vehicles: A review
NASA Astrophysics Data System (ADS)
Nie, Zhengwei; Lin, Yuyi; Jin, Xiaoyi
2016-09-01
Natural gas, whose primary constituent is methane, has been considered a convincing alternative for the growth of the energy supply worldwide. Adsorbed natural gas (ANG), the most promising methane storage method, has been an active field of study in the past two decades. ANG constitutes a safe and low-cost way to store methane for natural gas vehicles at an acceptable energy density while working at substantially low pressures (3.5-4.0 MPa), allowing for conformable store tank. This work serves to review the state-of-the-art development reported in the scientific literature on adsorbents, adsorption theories, ANG conformable tanks, and related technologies on ANG vehicles. Patent literature has also been searched and discussed. The review aims at illustrating both achievements and problems of the ANG technologies- based vehicles, as well as forecasting the development trends and critical issues to be resolved of these technologies.
Research on the theory and application of adsorbed natural gas used in new energy vehicles: A review
NASA Astrophysics Data System (ADS)
Nie, Zhengwei; Lin, Yuyi; Jin, Xiaoyi
2016-05-01
Natural gas, whose primary constituent is methane, has been considered a convincing alternative for the growth of the energy supply worldwide. Adsorbed natural gas (ANG), the most promising methane storage method, has been an active field of study in the past two decades. ANG constitutes a safe and low-cost way to store methane for natural gas vehicles at an acceptable energy density while working at substantially low pressures (3.5-4.0 MPa), allowing for conformable store tank. This work serves to review the state-of-the-art development reported in the scientific literature on adsorbents, adsorption theories, ANG conformable tanks, and related technologies on ANG vehicles. Patent literature has also been searched and discussed. The review aims at illustrating both achievements and problems of the ANG technologies- based vehicles, as well as forecasting the development trends and critical issues to be resolved of these technologies.
Niu, Yuzhong Qu, Rongjun; Liu, Xiguang; Mu, Lei; Bu, Baihui; Sun, Yuting; Chen, Hou; Meng, Yangfeng; Meng, Lina; Cheng, Lin
2014-04-01
Highlights: • PMPSQ was promising adsorbent for the removal of Hg(II) and Mn(II). • The adsorption kinetics followed the pseudo-second-order model. • The adsorption isotherms can be described by the monolayer Langmuir model. • The adsorption was controlled by film diffusion and chemical ion-exchange mechanism. - Abstract: Thiol-functionalized polysilsesquioxane was synthesized and used for the adsorption of Hg(II) and Mn(II) from aqueous solution. Results showed that the optimal pH was about 6 and 5 for Hg(II) and Mn(II), respectively. Adsorption kinetics showed that the adsorption equilibriums were established within 100 min and followed pseudo-second-order model. Adsorption isotherms revealed that the adsorption capacities increased with the increasing of temperature. The adsorption was found to be well described by the monolayer Langmuir isotherm model and took place by chemical ion-exchange mechanism. The thermodynamic properties indicated the adsorption processes were spontaneous and endothermic nature. Selectively adsorption showed that PMPSQ can selectively adsorb Hg(II) from binary ion systems in the presence of the coexistent ions Mn(II), Cu(II), Pb(II), Co(II), and Ni(II). Based on the results, it is concluded that PMPSQ had comparable high adsorption efficiency and could be potentially used for the removal of Hg(II) and Mn(II) from aqueous solution.
Prediction of capacity factors for aqueous organic solutes adsorbed on a porous acrylic resin
Thurman, E.M.
1978-01-01
The capacity factors of 20 aromatic, allphatic, and allcycllc organic solutes with carboxyl, hydroxyl, amine, and methyl functional groups were determined on Amberlite XAD-8, a porous acrylic resin. The logarithm of the capacity factor, k???, correlated inversely with the logarithm of the aqueous molar solubility with significance of less than 0.001. The log k???-log solubility relationship may be used to predict the capacity of any organic solute for XAD-8 using only the solubility of the solute. The prediction is useful as a guide for determining the proper ratio of sample to column size In the preconcentration of organic solutes from water. The inverse relationship of solubility and capacity is due to the unfavorable entropy of solution of organic solutes which affects both solubility and sorption.
NASA Astrophysics Data System (ADS)
Nikiforova, T. E.; Kozlov, V. A.; Islyaikin, M. K.
2012-12-01
The sorption properties of nontreated cotton cellulose and cellulose modified with polyvinylpyrrolidone with respect to copper(II) ions are investigated. It is established that modified cellulose adsorbents have high sorption capability associated with the formation of new sorption centers during treatment with nitrogen-containing polymer. A mechanism is proposed for acid-base interactions in aqueous solutions of acids, bases, and salts during copper(II) cation recovery using cellulose adsorbent with the participation of polyvinylpyrrolidone.
Exact solutions in F( R) theory of gravity
NASA Astrophysics Data System (ADS)
Gao, Changjun; Shen, You-Gen
2016-10-01
We find a new method for looking for the static and spherically symmetric solutions in F( R) theory of gravity. With this method, a number of new solutions in terms of the analytic functions are obtained. We hope this investigation may be of some help in the searching for some other solutions in F( R) theory of gravity.
Zielinski, Michal W; McGann, Locksley E; Nychka, John A; Elliott, Janet A W
2014-10-01
Thermodynamic solution theories allow the prediction of chemical potentials in solutions of known composition. In cryobiology, such models are a critical component of many mathematical models that are used to simulate the biophysical processes occurring in cells and tissues during cryopreservation. A number of solution theories, both thermodynamically ideal and non-ideal, have been proposed for use with cryobiological solutions. In this work, we have evaluated two non-ideal solution theories for predicting water chemical potential (i.e. osmolality) in multi-solute solutions relevant to cryobiology: the Elliott et al. form of the multi-solute osmotic virial equation, and the Kleinhans and Mazur freezing point summation model. These two solution theories require fitting to only single-solute data, although they can make predictions in multi-solute solutions. The predictions of these non-ideal solution theories were compared to predictions made using ideal dilute assumptions and to available literature multi-solute experimental osmometric data. A single, consistent set of literature single-solute solution data was used to fit for the required solute-specific coefficients for each of the non-ideal models. Our results indicate that the two non-ideal solution theories have similar overall performance, and both give more accurate predictions than ideal models. These results can be used to select between the non-ideal models for a specific multi-solute solution, and the updated coefficients provided in this work can be used to make the desired predictions.
Moreno-Piraján, Juan Carlos; Blanco, Diego; Giraldo, Liliana
2012-01-01
An activated carbon, CarbochemTM—PS230, was modified by chemical and thermal treatment in flow of H2, in order to evaluate the influence of the activated carbon chemical characteristics in the adsorption of the catechol. The catechol adsorption in aqueous solution was studied along with the effect of the pH solution in the adsorption process of modified activated carbons and the variation of immersion enthalpy of activated carbons in the aqueous solutions of catechol. The interaction solid-solution is characterized by adsorption isotherms analysis, at 298 K and pH 7, 9 and 11 in order to evaluate the adsorption value above and below that of the catechol pKa. The adsorption capacity of carbons increases when the solution pH decreases. The retained amount increases slightly in the reduced carbon to maximum adsorption pH and diminishes in the oxidized carbon. Similar conclusions are obtained from the immersion enthalpies, whose values increase with the solute quantity retained. In granular activated carbon (CAG), the immersion enthalpies obtained are between 21.5 and 45.7 J·g−1 for catechol aqueous solutions in a range of 20 at 1500 mg·L−1. PMID:22312237
Liu, Qi; Zhu, Jiahui; Tan, Lichao; Jing, Xiaoyan; Liu, Jingyuan; Song, Dalei; Zhang, Hongsen; Li, Rumin; Emelchenko, G A; Wang, Jun
2016-05-31
A novel rod-like, dual-shell structural adsorbent of polypyrrole/cobalt ferrite/multiwalled carbon nanotubes (PPy/CoFe2O4/MWCNTs) was successfully synthesized by a hydrothermal method, which could easily separate uranium(vi) ions with an external magnetic field. The structure and morphology of PPy/CoFe2O4/MWCNTs were characterized by VSM, XRD, XPS TEM and FT-IR. The results proved that the dual-shell structure was obtained in which a shell of cobalt ferrite and polypyrrole formed around the MWCNTs core. In batch adsorption experiments, including pH, equilibrium time and temperature on uranium adsorption, were investigated. The main results show that the PPy/CoFe2O4/MWCNTs composite has a higher affinity towards the uptake of uranium(vi) from aqueous solutions. The highest adsorption capacity reached was 148.8 mg U per g at pH 7. A kinetic analysis showed that the adsorption process was best described by a pseudo-second-order kinetic model. The uranium sorption equilibrium data correlated well with the Langmuir sorption isotherm model in the thermodynamic analysis. 0.5 mol per L NaHCO3 was used as the desorbent and good adsorption properties were shown after the desorption procedures were repeated three times. Thus, PPy/CoFe2O4/MWCNTs was an excellent adsorbent for removing uranium(vi) ions. PMID:27169495
NASA Astrophysics Data System (ADS)
Simkovitch, R.; Akulov, K.; Erez, Y.; Amdursky, N.; Gepshtein, R.; Schwartz, T.; Huppert, D.
2015-09-01
Steady-state and time-resolved UV-Vis spectroscopy techniques were employed to study the non-radiative process of Auramine-O (AuO). We focused our attention on the ultrafast nonradiative decay of Auramine-O in water and on the acid effect on Auramine-O spectroscopy. We found that weak acids like formic acid shorten the excited-state decay times of both the emission and the transient pump-probe spectra of Auramine-O. We found three time domains in the relaxation of the excited states back to the ground state. In mixtures of acetic and formic acids, the three decay times associated with the relaxation process are shorter in the presence of formic acid in Auramine-O solutions. We qualitatively explain the very large non-radiative rate in water and in formic-acetic acid mixtures by a protic nonradiative model proposed by Sobolewski and Domcke. The steady-state emission spectrum of AuO adsorbed on insulin fibrils consists of two bands assigned to protonated and deprotonated forms and the emission intensity increases by three orders of magnitude. We conclude that the nonradiative process prevails in the liquid state, whereas when AuO is adsorbed on fibrils the nonradiative rate is reduced by three orders of magnitude and thus enables a slow ESPT process to occur.
Liu, Qi; Zhu, Jiahui; Tan, Lichao; Jing, Xiaoyan; Liu, Jingyuan; Song, Dalei; Zhang, Hongsen; Li, Rumin; Emelchenko, G A; Wang, Jun
2016-05-31
A novel rod-like, dual-shell structural adsorbent of polypyrrole/cobalt ferrite/multiwalled carbon nanotubes (PPy/CoFe2O4/MWCNTs) was successfully synthesized by a hydrothermal method, which could easily separate uranium(vi) ions with an external magnetic field. The structure and morphology of PPy/CoFe2O4/MWCNTs were characterized by VSM, XRD, XPS TEM and FT-IR. The results proved that the dual-shell structure was obtained in which a shell of cobalt ferrite and polypyrrole formed around the MWCNTs core. In batch adsorption experiments, including pH, equilibrium time and temperature on uranium adsorption, were investigated. The main results show that the PPy/CoFe2O4/MWCNTs composite has a higher affinity towards the uptake of uranium(vi) from aqueous solutions. The highest adsorption capacity reached was 148.8 mg U per g at pH 7. A kinetic analysis showed that the adsorption process was best described by a pseudo-second-order kinetic model. The uranium sorption equilibrium data correlated well with the Langmuir sorption isotherm model in the thermodynamic analysis. 0.5 mol per L NaHCO3 was used as the desorbent and good adsorption properties were shown after the desorption procedures were repeated three times. Thus, PPy/CoFe2O4/MWCNTs was an excellent adsorbent for removing uranium(vi) ions.
Gonçalves, Maraisa; Guerreiro, Mário César; Ramos, Paulize Honorato; de Oliveira, Luiz Carlos Alves; Sapag, Karim
2013-01-01
The processing of coffee beans generates large amounts of solid and liquid residues. The solid residues (pulp, husk and parchment) represent a serious environmental problem and do not have an adequate disposal mechanism. In this work, activated carbons (ACs) for adsorption of organic compounds were prepared from coffee pulp by controlled temperature at different pulp/Na2HPO4 ratios (4:1, 2:1, 5:4 and 1:1). The N2 adsorption/desorption isotherms showed ACs with high quantities of mesopores and micropores and specific surface areas of 140, 150, 450 and 440 m(2)g(-1) for AC 4:1, AC 2:1, AC 5:4 and AC 1:1, respectively. The prepared material AC 5:4 showed a higher removal capacity of the organic contaminants methylene blue (MB), direct red (DR) and phenol than did a Merck AC. The maximum capacities for this AC are approximately 150, 120 and 120 mg g(-1) for MB, DR and phenol, respectively. Thus, a good adsorbent was obtained from coffee pulp, an abundant Brazilian residue.
Critical flow: General theory and spurious solutions
Kestin, J.
1991-05-01
It is hardly necessary to emphasize the importance that an accurate prediction of the parameters of critical flow plays in a number of industries, notably in nuclear reactor safety calculations and in metering. In spite of its importance, the literature of the subject still contains erroneous statements. Many of them result from an unjustified belief in the generality of certain conclusions drawn in the elementary study of one-dimensional isentropic flow of a perfect gas with constant specific heats through a convergent-divergent (de Laval) nozzle. This lecture will present a complete and consistent theory of such flows, applicable to any fluid (single- or multiphase) and any channel shape. The study is restricted to the one-dimensional approximation, and, although only adiabatic conditions are discussed, the formalism can be extended to arbitrary conditions at the boundary of the channel. A scrutiny of some of the latest critical reviews of the state of the art of modelling thermal-hydraulic phenomena, especially in the context of LWR safety analysis, reveals the persistence of some misconceptions concerning the nature of the flow and of the relation between the preferred mathematical model and its discretized equivalent. It has recently become clear that the ensemble of trajectories in phase space of a mathematical model, expressed in the form of a set of differential equations, can be radically different from the ensemble of solutions implied in the numerical code, expressed as a set of linear algebraic equations employed in practical applications. This discrepancy becomes acute when critical flow rates are computed under conditions of choked flow. 7 refs.
Müller, Moritz; Diller, Katharina; Maurer, Reinhard J; Reuter, Karsten
2016-01-14
We employ dispersion-corrected density-functional theory to study the adsorption of tetrapyrrole 2H-porphine (2H-P) at Cu(111) and Ag(111). Various contributions to adsorbate-substrate and adsorbate-adsorbate interactions are systematically extracted to analyze the self-assembly behavior of this basic building block to porphyrin-based metal-organic nanostructures. This analysis reveals a surprising importance of substrate-mediated van der Waals interactions between 2H-P molecules, in contrast to negligible direct dispersive interactions. The resulting net repulsive interactions rationalize the experimentally observed tendency for single molecule adsorption. PMID:26772581
NASA Astrophysics Data System (ADS)
Müller, Moritz; Diller, Katharina; Maurer, Reinhard J.; Reuter, Karsten
2016-01-01
We employ dispersion-corrected density-functional theory to study the adsorption of tetrapyrrole 2H-porphine (2H-P) at Cu(111) and Ag(111). Various contributions to adsorbate-substrate and adsorbate-adsorbate interactions are systematically extracted to analyze the self-assembly behavior of this basic building block to porphyrin-based metal-organic nanostructures. This analysis reveals a surprising importance of substrate-mediated van der Waals interactions between 2H-P molecules, in contrast to negligible direct dispersive interactions. The resulting net repulsive interactions rationalize the experimentally observed tendency for single molecule adsorption.
Synthesis of magnetic adsorbents for the removal of Hg(II) from aqueous solutions
NASA Astrophysics Data System (ADS)
Isari, Ekavi C.; Karapanagioti, Hrissi K.; Manariotis, Ioannis D.; Werner, David
2014-05-01
Activated carbon (AC) is known to adsorb aqueous Hg (II). AC acts as a strong binding agent that lowers the pollutant concentration and thus, its toxicity. Another promising material in environmental applications such as metal removal is biochar (BC), which is obtained from the incomplete combustion of carbon-rich biomass under oxygen-limited conditions. A draw back of this method is that although the pollutant will be non- bioavailable for many years into sorbents, it actually remains into the system. The objective of this study was (a) to synthesize a magnetic powdered activated carbon (AC/Fe) and magnetic powdered biochar (BC/Fe) produced from commercial AC (AC1 and AC2), and biochar respectively, and (b) to evaluate the potential use of AC/Fe and BC/Fe to remove aqueous Hg(II) while being magnetically recoverable. The biochar was produced from olive seeds. The surface area, the pore volume, and the average pore size of each sorbent were determined using gas (N2) adsorption-desorption cycles and the Brunauer, Emmett, and Teller (BET) equation. Isotherms with 30 adsorption and 20 desorption points were conducted at liquid nitrogen temperature (77K). Open surface area and micropore volume were determined using t-plot method and Harkins & Jura equation. Surface area measurements resulted in values of 640 and 790 m2/g for AC1 and AC2 samples and 433 and 517 m2/g for AC1/Fe and AC2/Fe samples, respectively. The surface area BC and BC/Fe was 390 m2/g and 320 m2/g, respectively. Batch experiments with all sorbents were conducted at room temperature (25oC), at pH 5, and various initial Hg(II) concentrations, in order to compare the sorption properties of the materials. Based on the isotherm data, AC/Fe and BC/Fe seem to be effective sorbents demonstrating lower sorption capacities ranging from 50 to 75% of those of the initial materials. All these properties point to promising materials that can be effectively used for in-situ environmental remediation.
Chen, Nan; Zhang, Zhenya; Feng, Chuanping; Zhu, Dirui; Yang, Yingnan; Sugiura, Norio
2011-02-15
Porous granular ceramic adsorbents containing dispersed aluminum and iron oxides were synthesized by impregnating with salt solutions followed by precipitation at 600°C. In the present work detailed studies were carried out to investigate the effect of contact time, adsorbent dose, initial solution pH and co-existing anions. Characterization studies on the adsorbent by SEM, XRD, EDS, and BET analysis were carried out to clarify the adsorption mechanism. The adsorbents were sphere in shape, 2-3mm in particle size, highly porous and showed specific surface area of 50.69 sq m/g. The fluoride adsorption capacity of prepared adsorbent was 1.79 mg/g, and the maximum fluoride removal was obtained at pH 6. Both the Langmuir and Freundlich isotherm models were found to represent the measured adsorption data well. The experimental data were well explained with pseudo-second-order kinetic model. Results from this study demonstrated potential utility of Al/Fe dispersed in porous granular ceramics that could be developed into a viable technology for fluoride removal from aqueous solution.
Petrović, Jelena T; Stojanović, Mirjana D; Milojković, Jelena V; Petrović, Marija S; Šoštarić, Tatjana D; Laušević, Mila D; Mihajlović, Marija L
2016-11-01
Hydrochar produced via hydrothermal carbonization of grape pomace was considered as novel sorbent of Pb(2+) from aqueous solution. In order to enhance the adsorption capacity, hydrochar was chemically modified using 2 M KOH solution. Both materials were characterized by Fourier transform infrared spectroscopy, scanning electron microscopy and X-ray diffraction technique. Batch experiments were performed to examine the effect of sorbent dosage, pH and contact time. Obtained results showed that the KOH treatment increased the sorption capacity of hydrochar from 27.8 mg g(-1) up to 137 mg g(-1) at pH 5. Adsorption of lead on either of the materials was achieved through ion-exchange mechanism, chemisorption and Pb(2+)-π interaction. The Sips isotherm model gave the best fit with the experimental data obtained for Pb(2+) sorption using activated hydrochar. The adsorption kinetic followed a pseudo second-order model. Thermodynamic parameters implied that the Pb(2+) binding for hydrochar surface was spontaneous and exothermic process. Findings from this work suggest that the hydrothermal carbonization is a promising route for production of efficient Pb (2+) sorbents for wastewater treatment. PMID:27494605
Márquez, Trinidad; Millán, Carmen; Salmon, Jean-Michel
2009-09-01
The aim of this work was to demonstrate the direct interaction between membrane sterols of yeast lees and some polymerized phenolic compounds resulting from wine model solution browning. For this purpose, we first demonstrated by measurement of steady-state fluorescence anisotropy of the cationic fluorescent TMA-DPH probe the effect of polymerized compounds from the model reactions of (+)-catechin/acetaldehyde and (+)-catechin/glyoxylic acid on the plasma membrane order of Saccharomyces cerevisiae yeast lees enriched with different sterols. In a second set of experiments, we used S. cerevisiae plasma membrane vesicles spiked with different sources of sterol (ergosterol, cholesterol or a mix of grape phytosterols) to assess the effect of the same polymerized compounds on both vesicle integrity and membrane leakiness to protons by ACMA fluorescence. All the obtained results prove that yeast membrane sterols are able to strongly interact with some polymerized compounds resulting from the browning of model solutions, likely explaining the yeast ability to adsorb polyphenolic compounds and mainly the colorless intermediate compounds of the browning reactions. PMID:19691282
Solution of the comparator theory of associative learning.
Ghirlanda, Stefano; Ibadullayev, Ismet
2015-04-01
We derive an analytical solution of the comparator theory of associative learning, as formalized by Stout and Miller (2007). The solution enables us to calculate exactly the predicted responding to stimuli in any experimental design and for any choice of model parameters. We illustrate its utility by calculating the predictions of comparator theory in some paradigmatic designs: acquisition of conditioned responses, compound conditioning, blocking, unovershadowing, and backward blocking. We consider several versions of the theory: first-order comparator theory (close to the original ideas of Miller & Matzel, 1988), second-order comparator theory (Denniston, Savastano, & Miller, 2001), and sometimes-competing retrieval (Stout & Miller, 2007). We show that all versions of comparator theory make a number of surprising predictions, some of which appear hard to reconcile with empirical data. Our solution paves the way for a fuller understanding of the theory and for its empirical evaluation.
Layer structured graphite oxide as a novel adsorbent for humic acid removal from aqueous solution.
Hartono, Tri; Wang, Shaobin; Ma, Qing; Zhu, Zhonghua
2009-05-01
Layer structured graphite oxide (GO) was prepared from graphite using the Hummers-Offeman method, characterised using N(2) adsorption, XRD, XPS, SEM(TEM), and FT-IR, and tested for humic acid (HA) adsorption in aqueous solution. XRD, XPS, and FT-IR measurements indicate the formation of layered structure with strong functional groups of GO. It is also found that the GO exhibits strong and much higher adsorption capacity of HA than graphite. The maximum adsorption capacity of the GO from the Langmuir isotherm is 190 mg/g, higher than activated carbon. For the adsorption, several parameters will affect the adsorption such as solid loading and pH. HA adsorption will decrease with increasing pH and an optimum GO loading is required for maximum adsorption. PMID:19233379
Khodorov, E.I.; Kazakov, V.A.; Semerikova, V.V.; Surinova, S.I.
1985-06-10
The absence of a scientifically based method of selecting adsorbents in the extraction of organic substances from waste water and solution which would allow for their multicycle use in adsorption-desorption stages often prevents the introduction of adsorption technology into industrial practice. This paper demonstrates the possibility of calculating the adsorption equilibrium of highly soluble organic compounds with the theory of volume filling of micropores equations in consideration of the activities of the extracted component in the solution and the change in the partial affinity coefficient with the degree of filling of the adsorption volume on the example of extraction of caprolactam from aqueous solutions.
Magnetic adsorbents for the removal of Hg (II) and phenanthrene from aqueous solutions
NASA Astrophysics Data System (ADS)
Isari, Ekavi; Karapanagioti, Hrissi K.; Manariotis, Ioannis D.; Werner, David
2015-04-01
Activated carbon (AC) acts as a strong binding agent that lowers the pollutant concentration and, thus its toxicity. Another promising sorbent material in environmental applications is biochar (BC) which is obtained from the incomplete combustion of carbon-rich biomass under oxygen-limited conditions. Both of these materials could be used as soil or sediment amendments that would lower the toxicity in the aqueous phase. A draw back of this technique is that although the pollutant will remain non- bioavailable for many years being sorbed into these sorbents, it actually stays into the system. The objective of this study was (a) to synthesize a magnetic powdered activated carbon (AC/Fe) and magnetic powdered biochar (BC/Fe) produced from commercial AC1 and AC2 samples and biochar respectively and (b) to evaluate the potential use of AC/Fe and BIO/Fe to remove aqueous Hg (II) or phenanthrene while being magnetically recoverable. The BC was produced from olive pomace. The surface area, the pore volume, and the average pore size of each sorbent were determined using gas (N2) adsorption-desorption cycles and the Brunauer, Emmett, and Teller (BET) equation. Isotherms with 30 adsorption and 20 desorption points were conducted at liquid nitrogen temperature (77K). Open surface area and micropore volume were determined using t-plot method and Harkins & Jura equation. For both AC/Fe, surface area measurements resulted in 66% those of corresponding AC. For BC/Fe, the surface area was 82% that of BC. Batch experiments with all sorbent samples and mercury solutions were conducted at room temperature (25oC) and at pH 5 in order to compare the sorption properties of the materials. Similar tests were performed with phenanthrene solutions. Based on mercury isotherm data, AC/Fe and BC/Fe are effective sorbents but with lower sorption capacity compared to the initial materials (50-75% lower). All these properties point to promising materials that can effectively be used for in
Liang, Xuanqi; Gondal, Mohammed A; Chang, Xiaofeng; Yamani, Zain H; Li, Nianwu; Lu, Hongling; Ji, Guangbin
2011-01-01
The main aim of this study was to synthesize magnetic separable Nickel/powdered activated carbon (Ni/PAC) and its application as an adsorbent for removal of PFOS from aqueous solution. In this work, the synthesized adsorbent using simple method was characterized by using X-ray diffractionometer (XRD), surface area and pore size analyzer, vibrating sample magnetometer (VSM), and high resolution transmission electron microscope (HRTEM). The surface area, pore volume and pore size of synthesized PAC was 1521.8 m(2)g(-1), 0.96 cm(3)g(-1), 2.54 nm, respectively. Different kinetic models: the pseudo-first-order model, the pseudo-second-order model, and three adsorption isotherms--Langmuir, Freundlich and Temkin--were applied to study the sorption kinetics and isothermal behavior of PFOS onto the surface of an as-prepared adsorbent. The rate constant using the pseudo-second-order model for removal of 150 ppm PFOS was estimated as 8.82×10(-5) and 1.64×10(-4) for PAC and 40% Ni/PAC, respectively. Our results demonstrated that the composite adsorbents exhibited a clear magnetic hysteretic behavior, indicating the potential practical application in magnetic separation of adsorbents from aqueous solution phase as well. PMID:21961696
Wang, Yu-Long; Song, Li-Juan; Zhu, Lu; Guo, Bo-Long; Chen, Su-Wen; Wu, Wang-Suo
2014-03-01
Three different functional SBA-15 were prepared by a post-grafting method using three iminodiacetic acid derivatives of ethylenediaminetriacetic acid (ED3A), diethylenetriaminetetraacetic acid (DT4A), and 1,2-cyclohexylenedinitrilotriacetic acid (CyD3A), which were used as adsorbents for removal of uranium(vi) from aqueous solution. These materials were characterized by FT-IR, NMR, TEM, nitrogen adsorption/desorption experiments, and elemental analysis. The effect of pH, ionic strength, contact time, solid-liquid ratio, initial metal ion concentration, temperature, and coexisting ions on uranium(vi) sorption behaviors of the functionalized SBA-15 was studied. Typical sorption isotherms (Langmuir and Freundlich) were determined for the sorption process, and the maximum sorption capacity was calculated. The influence of functional groups on uranium(vi) sorption was also discussed. As a result, compared with other current U(vi) sorbents (granite, kaolin, attapulgite), SBA-15-1,2-cyclohexylenedinitrilotriacetic acid (SBA-15-CyD3A) possessed good selective sorption properties, which had potential application in separation of uranium(vi). PMID:24435450
Wang, Yu-Long; Song, Li-Juan; Zhu, Lu; Guo, Bo-Long; Chen, Su-Wen; Wu, Wang-Suo
2014-03-01
Three different functional SBA-15 were prepared by a post-grafting method using three iminodiacetic acid derivatives of ethylenediaminetriacetic acid (ED3A), diethylenetriaminetetraacetic acid (DT4A), and 1,2-cyclohexylenedinitrilotriacetic acid (CyD3A), which were used as adsorbents for removal of uranium(vi) from aqueous solution. These materials were characterized by FT-IR, NMR, TEM, nitrogen adsorption/desorption experiments, and elemental analysis. The effect of pH, ionic strength, contact time, solid-liquid ratio, initial metal ion concentration, temperature, and coexisting ions on uranium(vi) sorption behaviors of the functionalized SBA-15 was studied. Typical sorption isotherms (Langmuir and Freundlich) were determined for the sorption process, and the maximum sorption capacity was calculated. The influence of functional groups on uranium(vi) sorption was also discussed. As a result, compared with other current U(vi) sorbents (granite, kaolin, attapulgite), SBA-15-1,2-cyclohexylenedinitrilotriacetic acid (SBA-15-CyD3A) possessed good selective sorption properties, which had potential application in separation of uranium(vi).
Zhang, Li; Luo, Hanjin; Liu, Peipei; Fang, Wei; Geng, Junjie
2016-06-01
A novel adsorbent for removal of hexavalent chromium (Cr(VI)) from aqueous solutions has been successfully prepared by modifying graphene oxide/chitosan composite with disodium ethylenediaminetetraacetate (EDTA-2Na) (GEC). This modified composite was characterized by various technologies; including scanning electron microscopy (SEM), Transmission Electron Microscopy (TEM), X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FT-IR). Batch adsorption experiments were carried out to evaluate the adsorption of Cr(VI) by GEC under different conditions. The results indicate that the adsorption of Cr(VI) on GEC was highly pH-dependent, with the highest adsorption capacity (86.17mg/g) occurring at pH 2. The kinetics of adsorption exhibited pseudo-second-order behavior. The adsorption data were well described by the Freundlich isotherm model. The adsorption capacity increased with increasing temperature. The calculated thermodynamic parameters indicate that the adsorption is a spontaneous, endothermic and feasible process. The further regeneration experiments showed the adsorption capacity of GEC for Cr(VI) decreased 5% after 7 times reuse, indicating the potential of the as-prepared material for practical application. PMID:26993532
Hameed, B H
2009-02-15
This study aimed at investigating the feasibility of using jackfruit peel (JFP), a solid waste, abundantly available in Malaysia, for the adsorption of methylene blue, a cationic dye. Batch adsorption studies were conducted to evaluate the effects of contact time, initial concentration (35-400mg/L), pH (2-11), and adsorbent dose (0.05-1.20g) on the removal of dye at temperature of 30 degrees C. The experimental data were analyzed by the four different types of linearized Langmuir isotherm, the Freundlich isotherm and the Temkin isotherm. The experimental data fitted well with the type 2 Langmuir model with a maximum adsorption capacity of 285.713mg/g. Pseudo-first and pseudo-second-order kinetics models were tested with the experimental data, and pseudo-second-order kinetics was the best for the adsorption of MB by JFP with coefficients of correlation R(2)> or =0.9967 for all initial MB concentrations studied. The results demonstrated that the JFP is very effective for the adsorption of methylene blue (MB) from aqueous solutions.
Stationary axially symmetric solutions in Brans-Dicke theory
NASA Astrophysics Data System (ADS)
Kirezli, Pınar; Delice, Özgür
2015-11-01
Stationary, axially symmetric Brans-Dicke-Maxwell solutions are reexamined in the framework of the Brans-Dicke (BD) theory. We see that, employing a particular parametrization of the standard axially symmetric metric simplifies the procedure of obtaining the Ernst equations for axially symmetric electrovacuum spacetimes for this theory. This analysis also permits us to construct a two parameter extension in both Jordan and Einstein frames of an old solution generating technique frequently used to construct axially symmetric solutions for BD theory from a seed solution of general relativity. As applications of this technique, several known and new solutions are constructed including a general axially symmetric BD-Maxwell solution of Plebanski-Demianski with vanishing cosmological constant, i.e., the Kinnersley solution and general magnetized Kerr-Newman-type solutions. Some physical properties and the circular motion of test particles for a particular subclass of Kinnersley solution, i.e., a Kerr-Newman-NUT-type solution for BD theory, are also investigated in some detail.
M Theory Solution to the Hierarchy Problem
Acharya, Bobby; Bobkov, Konstantin; Kane, Gordon; Kumar, Piyush; Vaman, Diana
2006-11-10
An old idea for explaining the hierarchy is strong gauge dynamics. We show that such dynamics also stabilizes the moduli in M theory compactifications on manifolds of G{sub 2} holonomy without fluxes. This gives stable vacua with softly broken supersymmetry, grand unification, and a distinctive spectrum of TeV and sub-TeV sparticle masses.
Critical droplet theory explains the glass formability of aqueous solutions.
Warkentin, Matthew; Sethna, James P; Thorne, Robert E
2013-01-01
When pure water is cooled at ~10(6) K / s, it forms an amorphous solid (glass) instead of the more familiar crystalline phase. The presence of solutes can reduce this required (or "critical") cooling rate by orders of magnitude. Here, we present critical cooling rates for a variety of solutes as a function of concentration and a theoretical framework for understanding these rates. For all solutes tested, the critical cooling rate is an exponential function of concentration. The exponential's characteristic concentration for each solute correlates with the solute's Stokes radius. A modification of critical droplet theory relates the characteristic concentration to the solute radius and the critical nucleation radius of ice in pure water. This simple theory of ice nucleation and glass formability in aqueous solutions has consequences for general glass-forming systems, and in cryobiology, cloud physics, and climate modeling. PMID:23383808
Ershova, Olga V; Lillestolen, Timothy C; Bichoutskaia, Elena
2010-06-28
The interaction of polycyclic aromatic hydrocarbon molecules with hydrogen-terminated graphene is studied using density functional theory with empirical dispersion correction. The effective potential energy surfaces for the interaction of benzene, C(6)H(6), naphthalene, C(10)H(8), coronene, C(24)H(12), and ovalene, C(32)H(14), with hydrogen-terminated graphene are calculated as functions of the molecular displacement along the substrate. The potential energy surfaces are also described analytically using the lowest harmonics of the Fourier expansion. It is shown that inclusion of the dispersive interaction, which is the most important contribution to the binding of these weakly bound systems, does not change the shape of the interaction energy surfaces or the value of the barriers to the motion of polycyclic aromatic hydrocarbon molecules on graphene. The potential energy surfaces are used in the estimation of the friction forces acting on the molecules along the direction of motion. These results underpin the modelling, using density functional theory, of electromechanical devices based on the relative vibrations of graphene layers and telescoping carbon nanotubes.
Xu, Chao; Liu, Fu-Qiang; Gao, Jie; Li, Lan-Juan; Bai, Zhi-Ping; Ling, Chen; Zhu, Chang-Qing; Chen, Da; Li, Ai-Min
2014-09-15
The aminothiazole-functionalized adsorbent (CEAD) could exclusively remove and to selectively recover copper. The adsorption and separation properties of Cu(II) onto CEAD from aqueous media, with or without salts such as NaNO3, Ca(NO3)2 and Ni(NO3)2, were systematically compared by carrying out single, binary and multiple component static and dynamic experiments. In binary systems, the adsorption capacities of Cu(II) were obviously increased by 39.47%, 47.37% and 57.89% with Ni(NO3)2, NaNO3 and Ca(NO3)2, respectively. Besides, simulation study was performed to selectively recover Cu(II) from multi-component aqueous media, with the separation factor of only 54.91 in aqueous media without salts. The separation factor became infinite in the presence of NaNO3 and the enhancement ratio for Cu(II) was raised by 126.31%. Dynamic adsorption could separate Cu(II) and Ni(II) completely and the amount of effluent for pure Ni(II) increased to 127 BV with the help of NaNO3. In the predominant chelating mode simulated by density functional theory calculation, a metal ion coordinated with three nitrogen atoms and formed a chelating complex with two five-membered rings, and Cu(II) showed stronger coordinating ability than Ni(II) did. Meanwhile, anions exerted significant beneficial effects by electrostatic screening, and thus strengthened the exclusive removal and selective recovery of Cu(II).
2012-01-01
Background This study evaluated the adsorption capacity of the natural materials chitin and oyster shell powder (OSP) in the removal of saxitoxin (STX) from water. Simplified reactors of adsorption were prepared containing 200 mg of adsorbents and known concentrations of STX in solutions with pH 5.0 or 7.0, and these solutions were incubated at 25°C with an orbital shaker at 200 RPM. The adsorption isotherms were evaluated within 48 hours, with the results indicating a decrease in STX concentrations in different solutions (2–16 μg/L). The kinetics of adsorption was evaluated at different contact times (0–4320 min) with a decrease in STX concentrations (initial concentration of 10 μg/L). The sampling fractions were filtered through a membrane (0.20 μm) and analyzed with high performance liquid chromatography to quantify the STX concentration remaining in solution. Results Chitin and OSP were found to be efficient adsorbents with a high capacity to remove STX from aqueous solutions within the concentration limits evaluated (> 50% over 18 h). The rate of STX removal for both adsorbents decreased with contact time, which was likely due to the saturation of the adsorbing sites and suggested that the adsorption occurred through ion exchange mechanisms. Our results also indicated that the adsorption equilibrium was influenced by pH and was not favored under acidic conditions. Conclusions The results of this study demonstrate the possibility of using these two materials in the treatment of drinking water contaminated with STX. The characteristics of chitin and OSP were consistent with the classical adsorption models of linear and Freundlich isotherms. Kinetic and thermodynamic evaluations revealed that the adsorption process was spontaneous (ΔGads < 0) and favorable and followed pseudo-second-order kinetics. PMID:22892158
Dotto, Guilherme Luiz; Meili, Lucas; de Souza Abud, Ana Karla; Tanabe, Eduardo Hiromitsu; Bertuol, Daniel Assumpção; Foletto, Edson Luiz
2016-01-01
This research was performed to find an alternative, low-cost, competitive, locally available and efficient adsorbent to treat nickel (Ni) containing effluents. For this purpose, several Brazilian agro-wastes like sugarcane bagasse (SCB), passion fruit wastes (PFW), orange peel (OP) and pineapple peel (PP) were compared with an activated carbon (AC). The adsorbents were characterized. Effects of fundamental factors affecting the adsorption were investigated using batch tests. Kinetic and equilibrium studies were performed using conventional models. It was verified that the adsorption was favored at pH of 6.0 for all agro-wastes, being dependent of the Ni speciation, point of zero charge and surface area of the adsorbents. The Ni removal percentage was in the following order: SCB > OP > AC > PFW > PP. From the kinetic viewpoint, the Elovich model was appropriate to fit the Ni adsorption onto SCB, while for the other adsorbents, the pseudo-first-order model was the most suitable. For all adsorbents, the Langmuir model was the more adequate to represent the equilibrium data, being the maximum adsorption capacities of 64.1 mg g(-1), 60.7 mg g(-1), 63.1 mg g(-1), 48.1 mg g(-1) and 64.3 mg g(-1) for SCB, PFW, OP, PP and AC, respectively. These results indicated that mainly SCB and OP can be used as alternative adsorbents to treat Ni containing effluents. PMID:27232408
Ericsson, Jonas; Husmark, Teodor; Mathiesen, Christoffer; Sepahvand, Benjamin; Borck, Øyvind; Gunnarsson, Linda; Lydmark, Pär; Schröder, Elsebeth
2016-01-01
To increase public awareness of theoretical materials physics, a small group of high school students is invited to participate actively in a current research projects at Chalmers University of Technology. The Chalmers research group explores methods for filtrating hazardous and otherwise unwanted molecules from drinking water, for example by adsorption in active carbon filters. In this project, the students use graphene as an idealized model for active carbon, and estimate the energy of adsorption of the methylbenzene toluene on graphene with the help of the atomic-scale calculational method density functional theory. In this process the students develop an insight into applied quantum physics, a topic usually not taught at this educational level, and gain some experience with a couple of state-of-the-art calculational tools in materials research. PMID:27505418
Borck, Øyvind; Gunnarsson, Linda; Lydmark, Pär
2016-01-01
To increase public awareness of theoretical materials physics, a small group of high school students is invited to participate actively in a current research projects at Chalmers University of Technology. The Chalmers research group explores methods for filtrating hazardous and otherwise unwanted molecules from drinking water, for example by adsorption in active carbon filters. In this project, the students use graphene as an idealized model for active carbon, and estimate the energy of adsorption of the methylbenzene toluene on graphene with the help of the atomic-scale calculational method density functional theory. In this process the students develop an insight into applied quantum physics, a topic usually not taught at this educational level, and gain some experience with a couple of state-of-the-art calculational tools in materials research. PMID:27505418
Ericsson, Jonas; Husmark, Teodor; Mathiesen, Christoffer; Sepahvand, Benjamin; Borck, Øyvind; Gunnarsson, Linda; Lydmark, Pär; Schröder, Elsebeth
2016-01-01
To increase public awareness of theoretical materials physics, a small group of high school students is invited to participate actively in a current research projects at Chalmers University of Technology. The Chalmers research group explores methods for filtrating hazardous and otherwise unwanted molecules from drinking water, for example by adsorption in active carbon filters. In this project, the students use graphene as an idealized model for active carbon, and estimate the energy of adsorption of the methylbenzene toluene on graphene with the help of the atomic-scale calculational method density functional theory. In this process the students develop an insight into applied quantum physics, a topic usually not taught at this educational level, and gain some experience with a couple of state-of-the-art calculational tools in materials research.
NASA Astrophysics Data System (ADS)
Li, Ke Jing; Shao, Qing Yi; Zhang, Juan; Yao, Xin Hua
2016-07-01
Using density functional theory (DFT), we have investigated the stability and electronic structure of lithium (Li) adsorbed in triplet form of (5.0) carbon nanotubes (CNTs) and (5.0) boron nitrogen nanotubes (BNNTs). We have mainly found that three (5.0) tubes are covalently connected. The triplet form is an energetically stable semiconductor. Li atom can be chemically adsorbed in the triplet form of nanotubes (NTs). Meanwhile, upon the adsorption of Li, the triplet form convert into metal. Hence, the triplet form can improve reactivity and sensitivity of NTs to Li significantly.
Tachyon solutions in boundary and open string field theory
Calcagni, Gianluca; Nardelli, Giuseppe
2008-12-15
We construct rolling tachyon solutions of open and boundary string field theory (OSFT and BSFT, respectively), in the bosonic and supersymmetric (susy) case. The wildly oscillating solution of susy OSFT is recovered, together with a family of time-dependent BSFT solutions, for the bosonic and susy string. These are parametrized by an arbitrary constant r involved in solving the Green equation of the target fields. When r=0 we recover previous results in BSFT, whereas for r attaining the value predicted by OSFT it is shown that the bosonic OSFT solution is the derivative of the boundary one; in the supersymmetric case the relation between the two solutions is more complicated. This technical correspondence sheds some light on the nature of wild oscillations, which appear in both theories whenever r>0.
Koutsopoulos, Sotirios; van der Oost, John; Norde, Willem
2005-01-01
Conformational characteristics and the adsorption behavior of endo-β-1,3-glucanase from the hyperthermophilic microorganism Pyrococcus furiosus were studied by circular dichroism, steady-state and time-resolved fluorescence spectroscopy, and calorimetry in solution and in the adsorbed state. The adsorption isotherms were determined on two types of surfaces: hydrophobic Teflon and hydrophilic silica particles were specially designed so that they do not interact with light and therefore do not interfere with spectroscopic measurements. We present the most straightforward method to study structural features of adsorbed macromolecules in situ using common spectroscopic techniques. The enzyme was irreversibly adsorbed and immobilized in the adsorbed state even at high temperatures. Adsorption offered further stabilization to the heat-stable enzyme and in the case of adsorption on Teflon its denaturation temperature was measured at 133°C, i.e., the highest experimentally determined for a protein. The maintenance of the active conformation and biological function particularly at high temperatures is important for applications in biocatalysis and biotechnology. With this study we also suggest that nature may employ adsorption as a complementary mode to maintain structural integrity of essential biomolecules at extreme conditions of temperature. PMID:15516527
Solution of coupled and singular perturbation methods using duality theory.
NASA Technical Reports Server (NTRS)
Chan, W. L.; Leininger, G. G.
1973-01-01
Dual variational techniques developed by Chan and Leininger (1972) are summarized, and duality theory in the form of the Complementary Variational Principle is employed to provide a suboptimal measure for the singular and epsilon-coupled perturbation methods proposed by Kokotovic and Cruz. The suboptimal measure is independent of any a priori knowledge of the optimal solution, thereby providing an absolute estimate of the performance loss rather than an estimate relative to the unknown optimal solution.
NASA Astrophysics Data System (ADS)
El-Bindary, Ashraf A.; El-Sonbati, Adel Z.; Al-Sarawy, Ahmad A.; Mohamed, Khaled S.; Farid, Mansour A.
2015-02-01
In this research, activated carbonmade from rice straw (ACRS) was synthesized simply by a low cost and nontoxic procedure and used for the adsorption of hazardous azopyrazole dye. The effect of different variables in the batch method as a function of solution pH, contact time, concentration of adsorbate, adsorbent dosage and temperature were investigated and optimal experimental conditions were ascertaine. Surface modification of ACRS using scanning electron microscopy (SEM) was obtained. More than 75% removal efficiency was obtained within 75 min at adsorbent dose of 0.5 g for initial dye concentration of 30-100 mg L-1 at pH 3. The experimental equilibrium data were tested by the isotherm models namely, Langmuir and Freundlich adsorption and the isotherm constants were determined. The kinetic data obtained with different initial concentration and temperature were analyzed using a pseudo-first-order and pseudo-second-order equations. The activation energy of adsorption was also evaluated and found to be +13.25 kJ mol-1 indicating that the adsorption is physisorption. The thermodynamics of the adsorption indicated spontaneous and exothermic nature of the process. The results indicate that ACRS could be employed as low-cost material for the removal of acid dyes from aqueous solution.
NASA Astrophysics Data System (ADS)
Liu, Jinshui; Liu, Wenxiu; Wang, Yiru; Xu, Meijiao; Wang, Bin
2016-03-01
Novel nanocomposites of xanthated Fe3O4-chitosan grafted onto graphene oxide (xanthated Fe3O4-CS-GO) were successfully synthesized for the first time using an amidation reaction. The xanthated Fe3O4-CS-GO was used to remove Cu(II) from aqueous solutions. The xanthated Fe3O4-CS-GO was characterized using scanning electron microscopy, Fourier transform infrared spectroscopy, X-ray diffractometry, and energy dispersive X-ray spectroscopy. The Cu(II) adsorption isotherms for the xanthated Fe3O4-CS-GO fitted the Langmuir isotherm model. The maximum Cu(II) adsorption capacity of the xanthated Fe3O4-CS-GO was 426.8 mg g-1, which is much higher than the maximum adsorption capacities of other adsorbents that have been described in the literature. This was attributed to xanthated Fe3O4-CS-GO having abundant functional groups. The xanthated Fe3O4-CS-GO could be regenerated using ethylene diamine tetraacetic acid, and could easily be removed from a liquid using an external magnetic field. These features would allow secondary pollution of the environment to be avoided more easily than is the case for other adsorbents. Cu(II) was adsorbed from aqueous solutions quickly and efficiently by the xanthated Fe3O4-CS-GO complex, suggesting that xanthated Fe3O4-CS-GO may be an ideal candidate for removing Cu(II) from wastewater.
Theory for the solvation of nonpolar solutes in water.
Urbic, T; Vlachy, V; Kalyuzhnyi, Yu V; Dill, K A
2007-11-01
We recently developed an angle-dependent Wertheim integral equation theory (IET) of the Mercedes-Benz (MB) model of pure water [Silverstein et al., J. Am. Chem. Soc. 120, 3166 (1998)]. Our approach treats explicitly the coupled orientational constraints within water molecules. The analytical theory offers the advantage of being less computationally expensive than Monte Carlo simulations by two orders of magnitude. Here we apply the angle-dependent IET to studying the hydrophobic effect, the transfer of a nonpolar solute into MB water. We find that the theory reproduces the Monte Carlo results qualitatively for cold water and quantitatively for hot water.
Theory for the solvation of nonpolar solutes in water
NASA Astrophysics Data System (ADS)
Urbic, T.; Vlachy, V.; Kalyuzhnyi, Yu. V.; Dill, K. A.
2007-11-01
We recently developed an angle-dependent Wertheim integral equation theory (IET) of the Mercedes-Benz (MB) model of pure water [Silverstein et al., J. Am. Chem. Soc. 120, 3166 (1998)]. Our approach treats explicitly the coupled orientational constraints within water molecules. The analytical theory offers the advantage of being less computationally expensive than Monte Carlo simulations by two orders of magnitude. Here we apply the angle-dependent IET to studying the hydrophobic effect, the transfer of a nonpolar solute into MB water. We find that the theory reproduces the Monte Carlo results qualitatively for cold water and quantitatively for hot water.
Theory for the solvation of nonpolar solutes in water.
Urbic, T; Vlachy, V; Kalyuzhnyi, Yu V; Dill, K A
2007-11-01
We recently developed an angle-dependent Wertheim integral equation theory (IET) of the Mercedes-Benz (MB) model of pure water [Silverstein et al., J. Am. Chem. Soc. 120, 3166 (1998)]. Our approach treats explicitly the coupled orientational constraints within water molecules. The analytical theory offers the advantage of being less computationally expensive than Monte Carlo simulations by two orders of magnitude. Here we apply the angle-dependent IET to studying the hydrophobic effect, the transfer of a nonpolar solute into MB water. We find that the theory reproduces the Monte Carlo results qualitatively for cold water and quantitatively for hot water. PMID:17994825
Inflationary solutions in the nonminimally coupled scalar field theory
NASA Astrophysics Data System (ADS)
Koh, Seoktae; Kim, Sang Pyo; Song, Doo Jong
2005-08-01
We study analytically and numerically the inflationary solutions for various type scalar potentials in the nonminimally coupled scalar field theory. The Hamilton-Jacobi equation is used to deal with nonlinear evolutions of inhomogeneous spacetimes and the long-wavelength approximation is employed to find the homogeneous solutions during an inflation period. The constraints that lead to a sufficient number of e-folds, a necessary condition for inflation, are found for the nonminimal coupling constant and initial conditions of the scalar field for inflation potentials. In particular, we numerically find an inflationary solution in the new inflation model of a nonminimal scalar field.
Exact, Schwarzschild-like solution for Yang-Mills theory
Singleton, D.
1995-04-01
Exploiting the connection between general relativity and Yang-Mills theory an exact, Schwarzchild-like solution is given for an SU(N) gauge field coupled to a scalar field in the Bogomolny, Prasad, Sommerfield limit. The SU(2) solution is found using the second order Euler-Lagrange formalism, while the SU(N) generalization is given using the first order Bogomolny formalism. In analogy with the Schwarzschild solution of general relativity, these Yang-Mills solutions possess an event horizon with respect to the SU(N) charge. It is conjectured that this may be the confinement mechanism for QCD, since just as a Schwarzschild black hole will permanently confine anything which carries the charge of general relativity (mass-energy), so this Yang-Mills solution will confine any particle which carries the SU(N) charge.
Advancements to the theory of free solution electrophoresis of polyelectrolytes
NASA Astrophysics Data System (ADS)
McCormick, Laurette
Capillary electrophoresis (CE) is the workhorse of countless analytical laboratories and is used routinely in various industries including pharmaceutical, forensic and clinical applications. Basically, CE is a method for separating charged molecular species in a buffer-filled capillary by the application of an electric field; the analytes move from one end of the capillary to the detector at the other end at speeds determined by their charge, size and shape. Generally, in free solution CE uniformly charged polyelectrolytes (such as DNA) are free-draining, meaning that their speed is independent of their size. Hence, until recently, a gel or other sieving medium has been necessary for the separation of polyelectrolytes; however, modifying uniformly charged polymers on the molecular level, via conjugation to uncharged polymers, allows for separation in free solution CE. In this thesis, advancements to the theory of free solution electrophoresis of polyelectrolytes, in particular, to the theories for two new free solution electrophoresis methods relying on conjugation, are presented. The first method, called End Labelled Free Solution Electrophoresis (ELFSE), can be used to sequence DNA, a negatively charged polymer in solution. Two different means of improving the resolution of ELFSE are predicted, one based on the molecular end effect, the other based on using a controlled electro-osmotic flow. In addition, a theory for the segregation of the DNA and label coils in ELFSE is presented. The second method is called Free Solution Conjugate Electrophoresis (FSCE); it allows for characterization of a sample of neutral polymers differing in length. The relevant theory, developed herein, elucidates how to accurately determine the molar mass distribution of the sample through FSCE measurements. In addition, supporting theories are developed that clarify the correct equation for the diffusion coefficient of molecules undergoing free solution electrophoresis, as well as
Pal, Umapada; Sandoval, Alberto; Madrid, Sergio Isaac Uribe; Corro, Grisel; Sharma, Vivek; Mohanty, Paritosh
2016-11-01
Mixed oxide nanoparticles containing Ti, Si, and Al of 8-15 nm size range were synthesized using a combined sol-gel - hydrothermal method. Effects of composition on the structure, morphology, and optical properties of the nanoparticles were studied using X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), microRaman spectroscopy, and diffuse reflectance spectroscopy (DRS). Dye removal abilities of the nanoparticles from aqueous solutions were tested for different cationic dyes. While all the mixed oxide nanoparticles revealed high and fast adsorption of cationic dyes, the particles containing Ti and Si turned out to be the best. The adsorption kinetics and equilibrium adsorption behavior of the adsorbate - adsorbent systems could be well described by pseudo-second-order kinetics and Langmuir isotherm model, respectively. Estimated thermodynamic parameters revealed the adsorption process is spontaneous, driven mainly by the electrostatic force between the cationic dye molecules and negative charge at nanoparticle surface. Highest dye adsorption capacity (162.96 mg MB/g) of the mixed oxide nanostructures containing Ti and Si is associated to their high specific surface area, and the presence of surface Si-O(δ-) groups, in addition to the hydroxyl groups of amorphous titania. Mixed oxide nanoparticles containing 75% Ti and 25% Si seen to be the most efficient adsorbents for removing cationic dye molecules from wastewater.
Pal, Umapada; Sandoval, Alberto; Madrid, Sergio Isaac Uribe; Corro, Grisel; Sharma, Vivek; Mohanty, Paritosh
2016-11-01
Mixed oxide nanoparticles containing Ti, Si, and Al of 8-15 nm size range were synthesized using a combined sol-gel - hydrothermal method. Effects of composition on the structure, morphology, and optical properties of the nanoparticles were studied using X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), microRaman spectroscopy, and diffuse reflectance spectroscopy (DRS). Dye removal abilities of the nanoparticles from aqueous solutions were tested for different cationic dyes. While all the mixed oxide nanoparticles revealed high and fast adsorption of cationic dyes, the particles containing Ti and Si turned out to be the best. The adsorption kinetics and equilibrium adsorption behavior of the adsorbate - adsorbent systems could be well described by pseudo-second-order kinetics and Langmuir isotherm model, respectively. Estimated thermodynamic parameters revealed the adsorption process is spontaneous, driven mainly by the electrostatic force between the cationic dye molecules and negative charge at nanoparticle surface. Highest dye adsorption capacity (162.96 mg MB/g) of the mixed oxide nanostructures containing Ti and Si is associated to their high specific surface area, and the presence of surface Si-O(δ-) groups, in addition to the hydroxyl groups of amorphous titania. Mixed oxide nanoparticles containing 75% Ti and 25% Si seen to be the most efficient adsorbents for removing cationic dye molecules from wastewater. PMID:27529381
A class of exact classical solutions to string theory.
Coley, A A
2002-12-31
We show that the recently obtained class of spacetimes for which all of the scalar curvature invariants vanish (which can be regarded as generalizations of pp-wave spacetimes) are exact solutions in string theory to all perturbative orders in the string tension scale. As a result the spectrum of the theory can be explicitly obtained, and these spacetimes are expected to provide some hints for the study of superstrings on more general backgrounds. Since these Lorentzian spacetimes suffer no quantum corrections to all loop orders they may also offer insights into quantum gravity.
On big crunch solutions in Prokushkin-Vasiliev theory
NASA Astrophysics Data System (ADS)
Iazeolla, Carlo; Raeymaekers, Joris
2016-01-01
We construct simple solutions of three-dimensional higher spin gravity interacting with matter in which only the scalar and spin-two fields are excited. They preserve Lorentz symmetry and are similar to the four-dimensional solutions constructed by Sezgin and Sundell, with the difference that the additional twisted sectors of the three-dimensional theory are excited. Furthermore, the three-dimensional system contains an extra parameter λ which allows us to vary the mass of the scalar. Among other reasons, the resulting solutions are interesting for the holographic study of cosmological singularities: they describe the growth of a Coleman-De Luccia bubble in anti-de Sitter space, ending in a big crunch singularity. We initiate the holographic study of these solutions, finding evidence for their interpretation within a multi-trace deformation which renders the dual field theory unstable. The limit λ → 0 is particularly interesting as it captures effects of a running coupling in a large- N interacting fermion model. We also propose a generalization of our solutions, consisting of a dressing with Lorentz-invariant projectors. This additional sector remains non-trivial when the scalar field is turned off.
NASA Technical Reports Server (NTRS)
Watanabe, S.
1983-01-01
An adsorbent which uses as its primary ingredient phosphoric acid salts of zirconium or titanium is presented. Production methods are discussed and several examples are detailed. Measurements of separating characteristics of some gases using the salts are given.
Magnetotail equilibrium theory - The general three-dimensional solution
NASA Technical Reports Server (NTRS)
Birn, J.
1987-01-01
The general magnetostatic equilibrium problem for the geomagnetic tail is reduced to the solution of ordinary differential equations and ordinary integrals. The theory allows the integration of the self-consistent magnetotail equilibrium field from the knowledge of four functions of two space variables: the neutral sheet location, the total pressure, the magnetic field strength, and the z component of the magnetic field at the neutral sheet.
Dual of the Janus solution: An interface conformal field theory
NASA Astrophysics Data System (ADS)
Clark, A. B.; Freedman, D. Z.; Karch, A.; Schnabl, M.
2005-03-01
We propose and study a specific gauge theory dual of the smooth, nonsupersymmetric (and apparently stable) Janus solution of Type IIB supergravity found in Bak et al. [J. High Energy Phys., JHEPFG, 1029-8479 05 (2003) 072]. The dual field theory is N=4 SYM theory on two half-spaces separated by a planar interface with different coupling constants in each half-space. We assume that the position dependent coupling multiplies the operator L' which is the fourth descendent of the primary TrX{IXJ} and closely related to the N=4 Lagrangian density. At the classical level supersymmetry is broken explicitly, but SO(3,2) conformal symmetry is preserved. We use conformal perturbation theory to study various correlation functions to first and second order in the discontinuity of g2YM, confirming quantum level conformal symmetry. Certain quantities such as the vacuum expectation value
BOOK REVIEW: Classical Solutions in Quantum Field Theory Classical Solutions in Quantum Field Theory
NASA Astrophysics Data System (ADS)
Mann, Robert
2013-02-01
Quantum field theory has evolved from its early beginnings as a tool for understanding the interaction of light with matter into a rather formidable technical paradigm, one that has successfully provided the mathematical underpinnings of all non-gravitational interactions. Over the eight decades since it was first contemplated the methods have become increasingly more streamlined and sophisticated, yielding new insights into our understanding of the subatomic world and our abilities to make clear and precise predictions. Some of the more elegant methods have to do with non-perturbative and semiclassical approaches to the subject. The chief players here are solitons, instantons, and anomalies. Over the past three decades there has been a steady rise in our understanding of these objects and of our ability to calculate their effects and implications for the rest of quantum field theory. This book is a welcome contribution to this subject. In 12 chapters it provides a clear synthesis of the key developments in these subjects at a level accessible to graduate students that have had an introductory course to quantum field theory. In the author's own words it provides both 'a survey and an overview of this field'. The first half of the book concentrates on solitons--kinks, vortices, and magnetic monopoles--and their implications for the subject. The reader is led first through the simplest models in one spatial dimension, into more sophisticated cases that required more advanced topological methods. The author does quite a nice job of introducing the various concepts as required, and beginning students should be able to get a good grasp of the subject directly from the text without having to first go through the primary literature. The middle part of the book deals with the implications of these solitons for both cosmology and for duality. While the cosmological discussion is quite nice, the discussion on BPS solitons, supersymmetry and duality is rather condensed. It is
Tapaswi, Pradip Kumar; Moorthy, Madhappan Santha; Park, Sung Soo; Ha, Chang-Sik
2014-03-15
A new SBA-15 supported 1,4,7-triazacyclononane modified mesoporous silica adsorbent (SBA-TACN) has been synthesized using post grafting route and has thoroughly been characterized by small angle X-ray scattering (SAXS), N{sub 2} adsorption–desorption measurements, Fourier-transform infrared (FT-IR), solid-state {sup 29}Si MAS and {sup 13}C CP MAS NMR spectroscopy, transmission electron (TEM) and scanning electron microscopy (SEM), elemental analysis (EA) and thermogravimetric analysis (TGA). The synthesized material shows excellent copper (II) ion adsorption selectivity at pH 5 in mixed metal ion solution containing Cu{sup 2+}, Cr{sup 3+}, Ni{sup 2+}, Co{sup 2+} and Li{sup +}. The copper ion adsorption capacity of the SBA-TACN can reach a maximum value of 0.67 mmol/g. Possible adsorption mechanism of metal ions on SBA-TACN has been discussed. The adsorbent can be readily regenerated by HNO{sub 3}–NH{sub 3} treatment. -- Graphical abstract: A new SBA-15 supported 1,4,7-triazacyclononane (TACN) modified mesoporous silica (SBA-TACN) adsorbent has been developed which shows excellent selectivity in Cu{sup 2+} adsorption from aqueous mixed metal ion solutions at pH 5. The copper ion adsorption capacity of the SBA-TACN can reach a maximum value of 0.67 mmol/g. The adsobent is stable enough to be used atleast for three cycles. Highlights: • Synthesis of a new TACN modified mesoporous silica SBA-15 type adsorbent. • The density of 1,4,7-triazacyclononane on SBA-15 is 1.22 mmol/g. • First report on the selective Cu{sup 2+} adsorption by TACN modified mesoporous silica. • Cu{sup 2+} adsorption capacity of the SBA-TACN can reach a maximum value of 0.67 mmol/g. • Potential candidate for selective removal of Cu{sup 2+} from contaminated water samples.
Multiscale theory in the molecular simulation of electrolyte solutions.
Zhang, W; You, X; Pratt, L R
2014-07-17
To define a role for AIMD simulation on the limited time and space scales accessible to those demanding methods, this paper organizes McMillan-Mayer theory, the potential distribution approach, and quasi-chemical theory to provide theory for the thermodynamic effects associated with long-length scales. The theory treats composition fluctuations that would be accessed by larger-scale calculations, and also longer-ranged interactions that are of special interest for electrolyte solutions. The quasi-chemical organization breaks-up governing free energies into physically distinct contributions: packing, outer-shell, and chemical contributions. Here we study specifically the outer-shell contributions that express electrolyte screening. For that purpose we adopt a primitive model suggested by observation of ion-pairing in tetraethylammonium tetrafluoroborate dissolved in propylene carbonate. Gaussian statistical models are shown to be effective physical models for outer-shell contributions, and they are conclusive for the free energies within the quasi-chemical formulation. With the present data set the Gaussian physical approximation obtains more accurate mean activity coefficients than does the Bennett direct evaluation of that free energy.
Static solutions in D = 3 Einstein-Maxwell theory
NASA Technical Reports Server (NTRS)
Deser, S.; Mazur, P. O.
1985-01-01
The spacetime generated by a massive point charge in Einstein-Maxwell theory at three spacetime dimensions is obtained. Some of its properties include infinite total energy due to the slow fall off of the electric field, and necessary vanishing of the particle's charge if its mechanical mass is sufficient to close up space. Although g sub 00 vanishes on a coordinate circle, there is no event (but only a Killing) horizon and the curvature invariants are finite except at the source and at infinity. There are no static multi-charge solutions.
NASA Astrophysics Data System (ADS)
Pan, Yuanfeng; Cai, Pingxiong; Farmahini-Farahani, Madjid; Li, Yiduo; Hou, Xiaobang; Xiao, Huining
2016-11-01
Pentaerythritol (PER) was esterified with 2-bromoisobutyryl bromide to synthesize a four-arm initiator 4Br-PER for atom transfer radical polymerization (ATRP). Star-shaped copolymers (P(AM-co-DMAEMA)4, CSP) were prepared via ATRP using dimethyl aminoethyl methacrylate (DMAEMA) and acrylamide (AM) as comonomers, while Br-PER and CuBr/2,2‧-bipyridine (BPY) as the initiator and the catalyst, respectively. The resulting four-arm initiator and star-shaped polymer (CSP) were characterized with FT-IR, 1H NMR and Ubbelohde viscometry. Alkaline clay (AC) was immobilized with CSPs to yield amino groups, and the cationic star polymer-immobilized alkaline clay (CSP-AC) was applied to remove Cr(VI) from the aqueous solution in batch experiments. Various influencing factors, including pH, contact time and immobilization amount of CSP on adsorption capacity of CSP-AC for Cr(VI) were also investigated. The results demonstrated that Cr(VI) adsorption was highly pH dependent. The optimized pH value was 4.0. The adsorption isotherms of the adsorbent fit the Langmuir model well, with the maximum adsorption capacity of 137.9 mg/g at 30 °C. The material should be a promising adsorbent for Cr(VI) removal, with the advantages of high adsorption capacity.
Ghatbandhe, A S; Yenkie, M K N
2008-04-01
Adsorption equilibrium, kinetics and thermodynamics of 2,4-dichlorophenol (2,4-DCP), one of the most commonly used chlorophenol, onto bituminous coal based Filtrasorb-400 grade granular activated carbon, were studied in aqueous solution in a batch system with respect to temperature. Uptake capacity of activated carbon found to increase with temperature. Langmuir isotherm models were applied to experimental equilibrium data of 2, 4-DCP adsorption and competitive studies with respect to XAD resin were carried out. Equilibrium data fitted very well to the Langmuir equilibrium model. Adsorbent monolayer capacity 'Q0, Langmuir constant 'b' and adsorption rate constant 'k(a)' were evaluated at different temperatures for activated carbon adsorption. This data was then used to calculate the energy of activation of adsorption and also the thermodynamic parameters, namely the free energy of adsorption, deltaG0, enthalpy of adsorption, deltaH0 and the entropy of adsorption deltaS0. The obtained results showed that the monolayer capacity increases with the increase in temperatures. The obtained values of thermodynamic parameters showed that adsorption of 2,4 DCP is an endothermic process. Synthetic resin was not found efficient to adsorb 2,4 DCP compared to activated carbon. The order of adsorption efficiencies of three resins used in the study found as XAD7HP > XAD4 > XAD1180.
Kubicki, James D; Paul, Kristian W; Kabalan, Lara; Zhu, Qing; Mrozik, Michael K; Aryanpour, Masoud; Pierre-Louis, Andro-Marc; Strongin, Daniel R
2012-10-16
Periodic plane-wave density functional theory (DFT) and molecular cluster hybrid molecular orbital-DFT (MO-DFT) calculations were performed on models of phosphate surface complexes on the (100), (010), (001), (101), and (210) surfaces of α-FeOOH (goethite). Binding energies of monodentate and bidentate HPO(4)(2-) surface complexes were compared to H(2)PO(4)(-) outer-sphere complexes. Both the average potential energies from DFT molecular dynamics (DFT-MD) simulations and energy minimizations were used to estimate adsorption energies for each configuration. Molecular clusters were extracted from the energy-minimized structures of the periodic systems and subjected to energy reminimization and frequency analysis with MO-DFT. The modeled P-O and P---Fe distances were consistent with EXAFS data for the arsenate oxyanion that is an analog of phosphate, and the interatomic distances predicted by the clusters were similar to those of the periodic models. Calculated vibrational frequencies from these clusters were then correlated with observed infrared bands. Configurations that resulted in favorable adsorption energies were also found to produce theoretical vibrational frequencies that correlated well with experiment. The relative stability of monodentate versus bidentate configurations was a function of the goethite surface under consideration. Overall, our results show that phosphate adsorption onto goethite occurs as a variety of surface complexes depending on the habit of the mineral (i.e., surfaces present) and solution pH. Previous IR spectroscopic studies may have been difficult to interpret because the observed spectra averaged the structural properties of three or more configurations on any given sample with multiple surfaces.
NASA Astrophysics Data System (ADS)
Wang, Ya; Zhu, Lin; Jiang, Haitao; Hu, Fang; Shen, Xiangqian
2016-04-01
With simple physical treatment, adsorption potential of longan shell for the methylene blue (MB) from aqueous solution was studied as a low-cost material under the conditions of adsorbent dosage (1-6 g/L), initial solution pH (2-12), contact time (5-180 min), temperature (293, 313, 313 K) and initial dye concentration (100-500 mg/L). The SEM images and FTIR spectra of longan shell before and after dye adsorption were analyzed to understand the adsorption process of MB onto longan shell. The kinetic data and the equilibrium data were simulated by different kinetic and isotherm models, respectively. The results showed that the adsorption process was well described by the pseudo-second-order kinetic model, and the experimental equilibrium data were better fit to Langmuir equation than Freundlich equation with the maximum adsorption capacity of 141.04 mg/g. In addition, main activation parameters (Ea, ΔH#, ΔS# and ΔG#) and thermodynamic parameters (ΔG°, ΔH° and ΔS°) of the absorption process were also determined.
The origin and characterization of conformational heterogeneity in adsorbed polymer layers
NASA Astrophysics Data System (ADS)
Douglas, Jack F.; Schneider, Hildegard M.; Frantz, Peter; Lipman, Robert; Granick, Steve
1997-09-01
The equilibration of polymer conformations tends to be sluggish in polymer layers adsorbed onto highly attractive substrates, so the structure of these layers must be understood in terms of the layer growth process rather than equilibrium theory. Initially adsorbed chains adopt a highly flattened configuration while the chains which arrive later must adapt their configurations to the increasingly limited space available for adsorption. Thus, the chains adsorbed in the late stage of deposition are more tenuously attached to the surface. This type of non-equilibrium growth process is studied for polymethylmethacrylate (PMMA) adsorbed on oxidized silicon where the segmental attraction is strong (0953-8984/9/37/005/img7/segment) and for polystyrene (PS) adsorbed on oxidized silicon from a carbon tetrachloride solution where the segmental attraction is relatively weak (0953-8984/9/37/005/img8/segment). Measurements were based on Fourier transform infrared spectroscopy in attenuated total reflection (FTIR - ATR). In both cases, the chains arriving first adsorbed more tightly, became flattened (as measured by the dichroic ratio), and occupied a disproportionately large fraction of the surface. This non-uniform structure persisted indefinitely for the strongly adsorbed PMMA chains, while the PS chains exhibited a gradual evolution, presumably reflecting an equilibration of the adsorbed layer occurring after long times. On the theoretical side, the initial heterogeneity of these adsorbed polymer layers is modelled using a random sequential adsorption (RSA) model where the size of the adsorbing species is allowed to adapt to the surface space available at the time of adsorption. The inhomogeneity in the size of adsorbing species (hemispheres) in this model is similar to the distribution of chain contacts in our measurements on adsorbed polymer layers. Owing to extensive variance around the mean, conformations having the mean number of chain contacts are least probable, which
Strings, branes and the self-dual solutions of Exceptional Field Theory
NASA Astrophysics Data System (ADS)
Berman, David S.; Rudolph, Felix J.
2015-05-01
It has been shown that membranes and fivebranes are wave-like or monopole-like solutions in some higher dimensional theory. Here the picture is completed by combining the wave and monopole solutions into a single solution of Exceptional Field Theory. This solution solves the twisted self-duality constraint. The 1/2 BPS brane spectrum, consisting of fundamental, solitonic and Dirichlet branes and their bound states, in ten- and eleven-dimensional supergravity may all be extracted from this single solution of Exceptional Field Theory. The solution's properties such as its asymptotic behavior at the core and at infinity are investigated.
Solution of the dilaton problem in open bosonic string theories
Bern, Z. ); Dunbar, D.C. )
1991-01-01
One of the most remarkable features of string theories is that they seem to provide a framework for a consistent theory of quantum gravity which is unified with all other forces. String theories fall into the two basic, a priori equally interesting, categories of open and closed string theories. For the past five years virtually all attention has been focused on purely closed string theories even though the reincarnation of string theory began with the discovery of anomaly cancellation and finiteness in the Green-Schwarz open superstring. It is the authors' purpose in this essay to rekindle interest in open string theories as potential theories of nature, including gravity. All string theories naively contain a massless dilaton which couples with the strength of gravity in direct violation of experiment. They present a simple mechanism for giving the dilaton a mass in unoriented open bosonic string theories.
NASA Astrophysics Data System (ADS)
Najafi, F.
2015-05-01
The main purpose of this study is to explain the absorption of zinc from aqueous solution by grapheme oxide and functionalized grapheme oxide with glycine as the adsorbent surface. For confirmed functionalized graphene oxide, the glycine amino group was added to the surface of graphene oxide. The effects of the initial concentration of Zn(II) ions and contact time were studied. Results showed that with increasing initial concentration of Zn(II) ions, the adsorption capacity increased. The adsorption capacity did not show a large change after 50 min; therefore, for the study of kinetic parameters, the optimal time of 50 min was selected. The chemical structure of graphene oxide was confirmed by using FT-IR analysis. The adsorption process of Zn(II) ions graphene oxide and functionalized graphene oxide-glycine surfaces was fixed at 298 K and pH 6. The pseudo-first-order and the pseudo-second-order (types I, II, III and IV) kinetic models were tested for the adsorption process and the results showed that the kinetic parameters best fit type (I) of the pseudo-second-order model. A high R 2 was used to be the best match.
Samarghandi, Mohammad Reza; Zarrabi, Mansur; Sepehr, Mohammad Noori; Amrane, Abdeltif; Safari, Gholam Hossein; Bashiri, Saied
2012-11-05
Colored effluents are one of the important environment pollution sources since they contain unused dye compounds which are toxic and less-biodegradable. In this work removal of Acid Red 14 and Acid Red 18 azo dyes was investigated by acidic treated pumice stone as an efficient adsorbent at various experimental conditions. Removal of dye increased with increase in contact time and initial dye concentration, while decreased for increment in solution temperature and pH. Results of the equilibrium study showed that the removal of AR14 and AR18 followed Freundlich (r2>0.99) and Langmuir (r2>0.99) isotherm models. Maximum sorption capacities were 3.1 and 29.7 mg/g for AR 14 and AR18, namely significantly higher than those reported in the literature, even for activated carbon. Fitting of experimental data onto kinetic models showed the relevance of the pseudo-second order (r2>0.99) and intra-particle diffusion (r2>0.98) models for AR14 and AR18, respectively. For both dyes, the values of external mass transfer coefficient decreased for increasing initial dye concentrations, showing increasing external mass transfer resistance at solid/liquid layer. Desorption experiments confirmed the relevance of pumice stone for dye removal, since the pH regeneration method showed 86% and 89% regeneration for AR14 and AR18, respectively.
Hassan, Safia; Duclaux, Laurent; Lévêque, Jean-Marc; Reinert, Laurence; Farooq, Amjad; Yasin, Tariq
2014-11-01
The adsorption from aqueous solution of imidazolium, pyrrolidinium and pyridinium based bromide ionic liquids (ILs) having different alkyl chain lengths was investigated on two types of microporous activated carbons: a fabric and a granulated one, well characterized in terms of surface chemistry by "Boehm" titrations and pH of point of zero charge measurements and of porosity by N2 adsorption at 77 K and CO2 adsorption at 273 K. The influence of cation type, alkyl chain length and adsorbate size on the adsorption properties was analyzed by studying kinetics and isotherms of eight different ILs using conductivity measurements. Equilibrium studies were carried out at different temperatures in the range [25-55 °C]. The incorporation of ILs on the AC porosity was studied by N2 adsorption-desorption measurements at 77 K. The experimental adsorption isotherms data showed a good correlation with the Langmuir model. Thermodynamic studies indicated that the adsorption of ILs onto activated carbons was an exothermic process, and that the removal efficiency increased with increase in alkyl chain length, due to the increase in hydrophobicity of long chain ILs cations determined with the evolution of the calculated octanol-water constant (Kow). The negative values of free energies indicated that adsorption of ILs with long chain lengths having hydrophobic cations was more spontaneous at the investigated temperatures.
Samarghandi, Mohammad Reza; Zarrabi, Mansur; Sepehr, Mohammad Noori; Amrane, Abdeltif; Safari, Gholam Hossein; Bashiri, Saied
2012-01-01
Colored effluents are one of the important environment pollution sources since they contain unused dye compounds which are toxic and less-biodegradable. In this work removal of Acid Red 14 and Acid Red 18 azo dyes was investigated by acidic treated pumice stone as an efficient adsorbent at various experimental conditions. Removal of dye increased with increase in contact time and initial dye concentration, while decreased for increment in solution temperature and pH. Results of the equilibrium study showed that the removal of AR14 and AR18 followed Freundlich (r2>0.99) and Langmuir (r2>0.99) isotherm models. Maximum sorption capacities were 3.1 and 29.7 mg/g for AR 14 and AR18, namely significantly higher than those reported in the literature, even for activated carbon. Fitting of experimental data onto kinetic models showed the relevance of the pseudo-second order (r2>0.99) and intra-particle diffusion (r2>0.98) models for AR14 and AR18, respectively. For both dyes, the values of external mass transfer coefficient decreased for increasing initial dye concentrations, showing increasing external mass transfer resistance at solid/liquid layer. Desorption experiments confirmed the relevance of pumice stone for dye removal, since the pH regeneration method showed 86% and 89% regeneration for AR14 and AR18, respectively. PMID:23369579
Chirality transfer from gold nanocluster to adsorbate evidenced by vibrational circular dichroism
Dolamic, Igor; Varnholt, Birte; Bürgi, Thomas
2015-01-01
The transfer of chirality from one set of molecules to another is fundamental for applications in chiral technology and has likely played a crucial role for establishing homochirality on earth. Here we show that an intrinsically chiral gold cluster can transfer its handedness to an achiral molecule adsorbed on its surface. Solutions of chiral Au38(2-PET)24 (2-PET=2-phenylethylthiolate) cluster enantiomers show strong vibrational circular dichroism (VCD) signals in vibrations of the achiral adsorbate. Density functional theory (DFT) calculations reveal that 2-PET molecules adopt a chiral conformation. Chirality transfer from the cluster to the achiral adsorbate is responsible for the preference of one of the two mirror images. Intermolecular interactions between the adsorbed molecules on the crowded cluster surface seem to play a dominant role for the phenomena. Such chirality transfer from metals to adsorbates likely plays an important role in heterogeneous enantioselective catalysis. PMID:25960309
Wei, Wei; Gao, Pin; Xie, Jimin Zong, Sekai; Cui, Henglv; Yue, Xuejie
2013-08-15
Using the solution phase method without any surfactants or templates, the hierarchical of Cu{sub 2}Cl(OH){sub 3} microspheres were synthesized by freeze drying. The size and surface area of the microspheres are ca. 1–2 µm and 76.61 m{sup 2} g{sup −1}, respectively. A possible formation mechanism is presented based on the experimental results. Methylene blue was chosen to investigate the adsorption capacity of the as-prepared adsorbent. The effects of various experimental parameters, such as pH, initial dye concentration, and contact time were investigated. The results showed that the dye removal increased with the increasing in the initial concentration of the dye and also increased in the amount of microspheres used and initial pH. Adsorption data fitted well with the Freundlich adsorption isotherm. The thermodynamic analysis presented the exothermic, spontaneous and more ordered arrangement process. The microspheres could be employed effective for removal of dyes from aqueous solution. - Graphical abstract: The single-crystalline hierarchical Cu{sub 2}Cl(OH){sub 3} spheres can be prepared for the first time by using a template-free process through freeze-drying. Meanwhile, the hierarchical spheres exhibited high adsorption capacity to methylene blue. Display Omitted - Highlights: • Cu{sub 2}Cl(OH){sub 3} microspheres were successfully synthesized through a freeze drying process. • A possible formation mechanism of hierarchical microspheres was presented. • The Cu{sub 2}Cl(OH){sub 3} microspheres have high methylene blue adsorption capacity. • Methylene blue adsorption is a spontaneous and exothermic process. • The adsorption mechanism of microspheres onto dye was proposed in detail.
The vacuum Friedmann-type solutions in Barber's theory of gravitation
NASA Astrophysics Data System (ADS)
Maharaj, S. D.; Beesham, A.
1988-01-01
Generalized vacuum solutions in the Barber (1982) continuous creation theory of gravitation are presented in a unified form for all classes of Friedmann space-times. It is shown that these models are, in fact, vacuum Brans-Dicke (1961) solutions. The explicit relationship between the vacuum Brans-Dicke solutions studied by Lorenz-Petzold (1984) and the vacuum solutions of Barber's theory is determined.
NASA Astrophysics Data System (ADS)
Haldorai, Yuvaraj; Shim, Jae-Jin
2014-02-01
We report a novel multi-functional magnesium oxide (MgO) immobilized chitosan (CS) composite was prepared by chemical precipitation method. The CS-MgO composite was characterized by Fourier transform infrared spectroscopy, X-ray diffraction, transmission electron microscopy and zeta potential. The composite was applied as a novel adsorbent for removal of methyl orange model dye and the effect of adsorbent dosage, pH and contact time were studied. The adsorption kinetics followed a pseudo second order reaction. The adsorbent efficiency was unaltered even after five cycles of reuse. In addition, the composite exhibited a superior antibacterial efficacy of 93% within 24 h against Escherichia coli as measured by colony forming units. Based on the data of present investigation the composite being a biocompatible, eco-friendly and low-cost adsorbent with antibacterial activity could find potential applications in variety of fields and in particular environmental applications.
Comment on the Exterior Solutions and Their Geometry in Scalar-Tensor Theories of Gravity
NASA Astrophysics Data System (ADS)
Tsuchida, T.; Watanabe, K.
1999-01-01
We study series of stationary solutions with asymptotic flatness properties in the Einstein-Maxwell-free scalar system because they are locally equivalent to the exterior solutions in some class of scalar-tensor theories of gravity. First, we classify spherical exterior solutions into two types of solutions, an apparently black hole type solution and an apparently worm hole type solution. The solutions contain three parameters, and we clarify their physical significance. Second, we reduce the field equations for the axisymmetric exterior solutions. We find that the reduced equations are partially the same as the Ernst equations. As simple examples, we derive new series of static, axisymmetric exterior solutions, which correspond to Voorhees's solutions. We then establish a non-trivial relation between the spherical exterior solutions and our new solutions. Finally, since null geodesics have conformally invariant properties, we study the local geometry of the exterior solutions by using the optical scalar equations and find some anomalous behavior of the null geodesics.
Phetphaisit, Chor Wayakron; Yuanyang, Siriwan; Chaiyasith, Wipharat Chuachuad
2016-01-15
Bio-adsorbent modified natural rubber (modified NR) was prepared, by placing the sulfonic acid functional group on the isoprene chain. This modification was carried out with the aim to prepare material capable to remove heavy metals from aqueous solution. The structures of modified NR materials were characterized by FT-IR and NMR spectroscopies. Thermal gravimetric analysis of modified NR showed that the initial degradation temperature of rubber decreases with increasing amount of polyacrylamido-2-methyl-1-propane sulfonic acid (PAMPS) in the structure. In addition, water uptake of the rubber based materials was studied as a function of time and content of PAMPS. The influence of the amount of PAMPS grafted onto NR, time, pH, concentration of metal ions, temperature, and regeneration were studied in terms of their influence on the adsorption of heavy metals (Pb(2+), Cd(2+) and Cu(2+)). The adsorption isotherms of Pb(2+) and Cd(2+) were fitted to the Freundlich isotherm model, while Cu(2+) was fitted to the Langmuir isotherm. However, the results from these two isotherms resulted in a similar behavior. The adsorption capacity of the modified NR for the various heavy metals was in the following order: Pb(2+)∼Cd(2+)>Cu(2+). The maximum adsorption capacities of Pb(2+), Cd(2+), and Cu(2+) were 272.7, 267.2, and 89.7 mg/g of modified rubber, respectively. Moreover, the modified natural rubber was used for the removal of metal ions in real samples of industrial effluents where the efficiency and regeneration were also investigated.
Phetphaisit, Chor Wayakron; Yuanyang, Siriwan; Chaiyasith, Wipharat Chuachuad
2016-01-15
Bio-adsorbent modified natural rubber (modified NR) was prepared, by placing the sulfonic acid functional group on the isoprene chain. This modification was carried out with the aim to prepare material capable to remove heavy metals from aqueous solution. The structures of modified NR materials were characterized by FT-IR and NMR spectroscopies. Thermal gravimetric analysis of modified NR showed that the initial degradation temperature of rubber decreases with increasing amount of polyacrylamido-2-methyl-1-propane sulfonic acid (PAMPS) in the structure. In addition, water uptake of the rubber based materials was studied as a function of time and content of PAMPS. The influence of the amount of PAMPS grafted onto NR, time, pH, concentration of metal ions, temperature, and regeneration were studied in terms of their influence on the adsorption of heavy metals (Pb(2+), Cd(2+) and Cu(2+)). The adsorption isotherms of Pb(2+) and Cd(2+) were fitted to the Freundlich isotherm model, while Cu(2+) was fitted to the Langmuir isotherm. However, the results from these two isotherms resulted in a similar behavior. The adsorption capacity of the modified NR for the various heavy metals was in the following order: Pb(2+)∼Cd(2+)>Cu(2+). The maximum adsorption capacities of Pb(2+), Cd(2+), and Cu(2+) were 272.7, 267.2, and 89.7 mg/g of modified rubber, respectively. Moreover, the modified natural rubber was used for the removal of metal ions in real samples of industrial effluents where the efficiency and regeneration were also investigated. PMID:26348149
Alternative Solutions for Optimization Problems in Generalizability Theory.
ERIC Educational Resources Information Center
Sanders, Piet F.
1992-01-01
Presents solutions for the problem of maximizing the generalizability coefficient under a budget constraint. Shows that the Cauchy-Schwarz inequality can be applied to derive optimal continuous solutions for the number of conditions of each facet. Illustrates the formal similarity between optimization problems in survey sampling and…
NASA Astrophysics Data System (ADS)
Dastbaz, Abolfazl.; Keshtkar, Ali Reza.
2014-02-01
In this study, SiO2 nanoparticles were modified by 3-aminopropyltriethoxysilane (APTES) and then applied to prepare a novel polyacrylonitrile (PAN) composite nanofiber adsorbent by the electrospinning method. In addition, the adsorbent was characterized by SEM, BET, and FTIR analyses. Then the effects of pH, SiO2 and APTES content, adsorbent dosage, contact time and temperature were investigated. Moreover, adsorption experiments were carried out with initial concentrations in the range of 30-500 mg L-1 and the adsorbent affinity for metal ions was in order of Th4+ > U6+ > Cd2+ > Ni2+. Furthermore, it was observed that the optimum pH for adsorption was different for each metal. Some isotherm and kinetic models were applied to analyze the experimental data, among which the Langmuir and pseudo-second order models were better than the others. The regeneration study showed that the adsorbent could be used for industrial processes repeatedly without any significant reduction in its adsorption capacity. Based on the Langmuir model, the maximum adsorption capacity of Th4+, U6+, Cd2+, and Ni2+ at 45 °C was 249.4, 193.1, 69.5 and 138.7 mg g-1, respectively. Besides, the calculated thermodynamic parameters showed an endothermic as well as chemical nature through the adsorption process.
Collett, Edward; Schaefer, Beth
2009-03-10
The phenomenon of the fluorescence polarization of solutions has found numerous applications in biophysics, biochemistry, immunology, and diagnostic and clinical medicine. The current theory to explain the phenomenon of fluorescence polarization in solutions was developed by F. Perrin in 1926. Perrin based his theory on the belief that fluorescence polarization is a manifestation of rotational Brownian motion. Fluorescence polarization, however, is an electromagnetic radiation phenomenon. Using Maxwell's equations, suitably modified to account for the quantum behavior of fluorescence, E. Collett developed a theory of fluorescence polarization (the electrodynamic theory) based on a model of dipole-dipole interactions. The electrodynamic theory is used to investigate protein-protein assays to determine the minimum and maximum binding distances between the proteins for (1) an estrogen receptor DNA bound to a fluorescein labeled estrogen response element and (2) a green fluorescent protein chimera of S-peptide (S65T-His6) bound to a free S-protein. PMID:19277089
Third-order solution of an artificial-satellite theory
NASA Technical Reports Server (NTRS)
Kinoshita, H.
1978-01-01
A third-order solution is developed for the motions of artificial satellites moving in the gravitational field of the earth, whose potential includes the second-, third-, and fourth-order zonal harmonics. Third-order periodic perturbations with fourth-order secular perturbations are derived by Hori's perturbations method. All quantities are expanded into power series of the eccentricity, but the solution is obtained so as to be closed with respect to the inclination. A comparison with the results of numerical integration of the equations of motion indicates that the solution can predict the position of a close-earth satellite with a small eccentricity with an accuracy of better than 1 cm over 1 month.
Third-order solution of an artificial-satellite theory
NASA Technical Reports Server (NTRS)
Kinoshita, H.
1977-01-01
A third-order solution was developed for the motions of artificial satellites moving in the gravitational field of the earth, whose potential includes the second-, third-, and fourth-order zonal harmonics. Third-order periodic perturbations with fourth-order secular perturbations were derived by the Hori perturbation method. All quantities were expanded into power series of the eccentricity, but the solution was obtained so as to be closed with respect to the inclination. A comparison with the results of numerical integration of the equations of motion indicates that the solution can predict the position of a close-earth, small-eccentricity satellite with an accuracy of better than one cm over a period of one month.
A Control Theory Solution to Optimal Faculty Staffing.
ERIC Educational Resources Information Center
Rowe, Stephen M.; And Others
This study investigates the resource allocation problem of faculty hiring and promotion patterns using the techniques of optimal control theory. The mathematical structure of an academic faculty is described by a linear dynamic model whose parameters were estimated from actual data by two different techniques. The principal characteristics of the…
New black hole solutions in Brans-Dicke theory of gravity
NASA Astrophysics Data System (ADS)
Kim, Hongsu
1999-07-01
An existence check of nontrivial, stationary axisymmetric black hole solutions in the Brans-Dicke theory of gravity in different directions from those of Penrose, Thorne and Dykla, and Hawking is performed. Namely, working directly with the known explicit spacetime solutions in Brans-Dicke theory, it is found that nontrivial Kerr-Newman-type black hole solutions different from general relativistic solutions could occur for the generic Brans-Dicke parameter values -5/2<=ω<-3/2. Finally, issues such as whether these new black holes carry scalar hair and can really arise in nature, and if they can, what the associated physical implications would be, are discussed carefully.
Mittal, Alok; Kurup Krishnan, Lisha; Gupta, Vinod K
2005-01-31
Bottom Ash, a power plan t waste material and De-Oiled Soya, an agriculture waste product were successfully utilized in removing trisodium 2-hydroxy-1-(4-sulphonato-1-naphthylazo)naphthalene-3,6-disulphonate--a water-soluble hazardous azo dye (Amaranth). The paper incorporates thermodynamic and kinetic studies for the adsorption of the dye on these two waste materials as adsorbents. Characterization of each adsorbent was carried out by I.R. and D.T.A. curves. Batch adsorption studies were made by measuring effects of pH, adsorbate concentration, sieve size, adsorbent dosage, contact time, temperature etc. Specific rate constants for the processes were calculated by kinetic measurements and a first order adsorption kinetics was observed in each case. Langmuir and Freundlich adsorption isotherms were applied to calculate thermodynamic parameters. The adsorption on Bottom Ash takes place via film diffusion process at lower concentrations and via particle diffusion process at higher concentrations, while in the case of De-Oiled Soya process only particle diffusion takes place in the entire concentration range.
Cosmological solutions of a quadratic theory of gravity with torsion
NASA Astrophysics Data System (ADS)
Canale, Anna; de Ritis, Ruggiero; Tarantino, Ciro
1984-01-01
Following the general approach of Hehl, and Hayashi and Shirafuji, we give the gravity equations for the lagrangian L=(e/2L2)(F+1/2×F2) + LM. We have found the explicit Einstein-de Sitter solutions for a spinless dust. We have discussed in this case the singularity problem for the metric and for the torsion.
Quasiparticle excitations of adsorbates on doped graphene
NASA Astrophysics Data System (ADS)
Lischner, Johannes; Wickenburg, Sebastian; Wong, Dillon; Karrasch, Christoph; Wang, Yang; Lu, Jiong; Omrani, Arash A.; Brar, Victor; Tsai, Hsin-Zon; Wu, Qiong; Corsetti, Fabiano; Mostofi, Arash; Kawakami, Roland K.; Moore, Joel; Zettl, Alex; Louie, Steven G.; Crommie, Mike
Adsorbed atoms and molecules can modify the electronic structure of graphene, but in turn it is also possible to control the properties of adsorbates via the graphene substrate. In my talk, I will discuss the electronic structure of F4-TCNQ molecules on doped graphene and present a first-principles based theory of quasiparticle excitations that captures the interplay of doping-dependent image charge interactions between substrate and adsorbate and electron-electron interaction effects on the molecule. The resulting doping-dependent quasiparticle energies will be compared to experimental scanning tunnelling spectra. Finally, I will also discuss the effects of charged adsorbates on the electronic structure of doped graphene.
Kannan, Chellapandian; Sundaram, Thiravium; Palvannan, Thayumanavan
2008-08-30
The conventional adsorbents like activated carbon, agricultural wastes, molecular sieves, etc., used for dye adsorption are unstable in the environment for long time, and hence the adsorbed dyes again gets liberated and pollute the environment. To avoid this problem, environmentally stable adsorbent of silica and alumina should be employed for malachite green adsorption. The adsorbents were characterized by Fourier transformed infrared spectroscopy (FT-IR) to confirm the tetrahedral framework of silica and non-tetrahedral framework of alumina. The adsorption equilibrium of dye on alumina and silica were 4 and 5h, respectively, this less adsorption time on alumina might be due to the less activation energy on alumina (63.46 kJ mol(-1)) than silica (69.93 kJ mol(-1)). Adsorption increased with increase of temperature on silica, in alumina, adsorption increased up to 60 degrees C, and further increase of temperature decreased the adsorption due to the structural change of non-tetrahedral alumina in water. The optimum pH for dye adsorption on alumina was 5 and silica was 6. The dye adsorptions on both adsorbents followed pseudo-second-order kinetics. The adsorption well matched with Langmuir and Freundlich adsorption isotherms and found that adsorption capacity on alumina was more than silica. The thermodynamic studies proved that the adsorption was endothermic and chemisorptions (DeltaH degrees >40 kJ mol(-1)) on alumina and silica. Recovery of dye on alumina and silica were studied from 30 to 90 degrees C and observed that 52% of dye was recovered from alumina and only 3.5% from silica. The less recovery on silica proved the strong adsorption of dye on silica than alumina. PMID:18289784
The Bianchi type-V solution in the scale-covariant theory
NASA Astrophysics Data System (ADS)
Beesham, A.
1987-08-01
A reply is given to some of the comments raised by Lorenz-Petzold (1986) concerning exact solutions in the scale-covariant theory of gravitation, and a minor error - not mentioned by Lorenz-Petzold (1986) - is corrected.
Aspects of time-dependent solutions of string theory
NASA Astrophysics Data System (ADS)
Fabinger, Michal
Most of our present knowledge of string theory pertains to time-independent backgrounds. Time-dependent backgrounds are in general much harder to understand, and pose a number of interesting questions. In the first part of this dissertation, we study light-like singularities in string theory. We discuss physical properties of the parabolic orbifold and the null-brane orbifold of Minkowski space, and we show how a large class of light-like singularities gets repaired by string worldsheet instantons. The second part of the dissertation is devoted to the study of physical systems related to double analytic continuations of black holes. In particular, we discuss M-theory compactified on a non-supersymmetric interval, which can decay by nucleation of bubbles of nothing. We also study the evolution of spacetimes obtained by a double analytic continuation of Kerr black holes. We compute particle creation in these spacetimes, and explain its relation to non-local deformations of the string worldsheet action. The main motivation for the work presented in the last part of the dissertation is to gain information about a possible holographic description of de Sitter space. We study the entropy of de Sitter flux compactifications, and the entropy of their deformations containing D-brane domain walls. We find a string scale correspondence point at which the thermodynamic entropy of the spacetime and the statistical entropy on the D-brane domain walls agree up to coefficients of order one.
Generalized flux-tube solution in Abelian-projected SU(N) gauge theory
NASA Astrophysics Data System (ADS)
Koma, Yoshiaki
2002-12-01
The [U(1)]N-1 dual Ginzburg-Landau (DGL) theory as a low-energy effective theory of Abelian-projected SU(N) gauge theory is formulated in a Weyl symmetric way. The string tensions of the flux-tube solutions of the DGL theory associated with color-electric charges in various representations of SU(N) are calculated analytically at the border between type I and type II of the dual superconducting vacuum (Bogomol’nyi limit). The resulting string tensions satisfy the flux counting rule, which reflects the non-Abelian nature of gauge theory.
Exact cosmological solutions of f(R) theories via Hojman symmetry
NASA Astrophysics Data System (ADS)
Wei, Hao; Li, Hong-Yu; Zou, Xiao-Bo
2016-02-01
Nowadays, f (R) theory has been one of the leading modified gravity theories to explain the current accelerated expansion of the universe, without invoking dark energy. It is of interest to find the exact cosmological solutions of f (R) theories. Besides other methods, symmetry has been proved as a powerful tool to find exact solutions. On the other hand, symmetry might hint the deep physical structure of a theory, and hence considering symmetry is also well motivated. As is well known, Noether symmetry has been extensively used in physics. Recently, the so-called Hojman symmetry was also considered in the literature. Hojman symmetry directly deals with the equations of motion, rather than Lagrangian or Hamiltonian, unlike Noether symmetry. In this work, we consider Hojman symmetry in f (R) theories in both the metric and Palatini formalisms, and find the corresponding exact cosmological solutions of f (R) theories via Hojman symmetry. There exist some new solutions significantly different from the ones obtained by using Noether symmetry in f (R) theories. To our knowledge, they also have not been found previously in the literature. This work confirms that Hojman symmetry can bring new features to cosmology and gravity theories.
On definitions and assumptions in the dislocation theory for solid solutions
NASA Astrophysics Data System (ADS)
Hirth, J. P.
2014-09-01
A recent paper criticized the standard treatment of Cottrell atmospheres, relevant to solid-solution hardening. We show that the treatment in current texts is correct within the standard assumptions of dislocation theory. Nonlinear treatments of the atmosphere are discussed. We also show that no current theory of such atmospheres includes complete nonlinear screening of the dislocation strain field.
Point excesses in the theory of ordinary and micellar solutions
NASA Astrophysics Data System (ADS)
Rusanov, A. I.; Kuni, F. M.; Shchekin, A. K.
2009-02-01
Point excesses of substances and thermodynamic properties and the role they play in the solvation and binding of counterions in solutions of electrolytes, including micellar systems, are analyzed. A complete system of fundamental thermodynamic equations for point excesses is formulated. Statistical mechanics equations that relate point excesses of substances to the electrochemical potentials and concentrations of components are derived. For ionic micellar systems, a relation between point excesses and charges and concentrations of ions and micelles is obtained. The results are substantiated by direct calculations of point excesses with the use of the Debye-Hückel method.
Exact Schwarzschild-like solution for SU(N) gauge theory
NASA Astrophysics Data System (ADS)
Singleton, D.
1996-09-01
In this paper we extend our previously discovered exact solution for an SU(2) Yang-Mills-Higgs theory, to the general group SU(N+1). Using the first-order formalism of Bogomolny, an exact, spherically symmetric solution for the gauge and scalar fields is found. This solution is similar to the Schwarzschild solution of general relativity, in that the gauge and scalar fields become infinite on a spherical shell of radius r 0= K. However in the Schwarzschild case the singularity at the event horizon is a coordinate singularity while for the present solution the singularity is a true singularity. It is speculated that this solution may give a confinement mechanism for non-Abelian gauge theories, since any particle which carries the SU(N+1) charge would become permanently trapped inside the region r< r 0.
Euclidean wormhole solutions of Einstein-Yang-Mills theory in diverse dimensions
Yoshida, K.; Hirenzaki, S. ); Shiraishi, K. )
1990-09-15
We solve the Euclidean Einstein equations with non-Abelian gauge fields of sufficiently large symmetry in various dimensions. In higher-dimensional spaces, we find the solutions which are similar to so-called scalar wormholes. In four-dimensional space-time, we find singular wormhole solutions with infinite Euclidean action. Wormhole solutions in the three-dimensional Einstein-Yang-Mills theory with a Chern-Simons term are also constructed.
Cosmological and wormhole solutions in low-energy effective string theory
Cadoni, M. INFN, Sezione di Cagliari, Via Ada Negri 18, I---09127 Cagliari ); Cavaglia, M. INFN, Sezione di Cagliari, Via Ada Negri 18, I-09127 Cagliari )
1994-11-15
We derive and study a class of cosmological and wormhole solutions of low-energy effective string field theory. We consider a general four-dimensional string effective action where moduli of the compactified manifold and the electromagnetic field are present. The cosmological solutions of the two-dimensional effective theory obtained by dimensional reduction of the former are discussed. In particular we demonstrate that the two-dimensional theory possesses a scale-factor duality invariance. Eucidean four-dimensional instantons describing the nucleation of the baby universes are found and the probability amplitude for the nucleation process given.
All torsion-free spherical vacuum solutions of the quadratic Poincare gauge theory of gravity
NASA Astrophysics Data System (ADS)
Baekler, P.; Yasskin, P. B.
1984-12-01
The complete torsion-free spherically symmetric vacuum solutions of the theory of gravity proposed by Hehl et al. (1978) are obtained analytically and characterized. The solutions are shown to correspond to either Schwarzschild metrics (including a gravitational confinement potential when the cosmological constant Lambda is less than zero), Narai-Bertotti metrics, or conformally flat metrics (including some asymptotically flat but nonstationary solutions). The relationships of the theory of Hehl et al. to those of Eddington (1924), Nordstrom (1913), Einstein (1917, with cosmological constant), and Yang (1974) are explored.
Exact half-BPS flux solutions in M-theory I local solutions
NASA Astrophysics Data System (ADS)
D'Hoker, Eric; Estes, John; Gutperle, Michael; Krym, Darya
2008-08-01
The complete eleven-dimensional supergravity solutions with 16 supersymmetries on manifolds of the form AdS3 × S3 × S3 × Σ, with isometry SO(2, 2) × SO(4) × SO(4), and with either AdS4 × S7 or AdS7 × S4 boundary behavior, are obtained in exact form. The two-dimensional parameter space Σ is a Riemann surface with boundary, over which the product space AdS3 × S3 × S3 is warped. By mapping the reduced BPS equations to an integrable system of the sine-Gordon/Liouville type, and then mapping this integrable system onto a linear equation, the general local solutions are constructed explicitly in terms of one harmonic function on Σ, and an integral transform of two further harmonic functions on Σ. The solutions to the BPS equations are shown to automatically solve the Bianchi identities and field equations for the 4-form field, as well as Einstein's equations. The solutions we obtain have non-vanishing 4-form field strength on each of the three factors of AdS3 × S3 × S3, and include fully back-reacted M2-branes in AdS7 × S4 and M5-branes in AdS4 × S7. No interpolating solutions exist with mixed AdS4 × S7 and AdS7 × S4 boundary behavior. Global regularity of these local solutions, as well as the existence of further solutions with neither AdS4 × S7 nor AdS7 × S4 boundary behavior will be studied elsewhere.
NASA Astrophysics Data System (ADS)
Ovchinnikov, O. V.; Kosyakova, E. A.; Leonova, L. Yu.; Smirnov, M. S.; Evlev, A. B.; Latyshev, A. N.; Utekhin, A. N.
2008-03-01
The sensitized anti-Stokes luminescence excited by radiation with wavelengths from 610 to 750 nm and flux densities of 1014 1015 quanta/(cm2·s) is detected for microcrystals of Zn 0.6 Cd 0.4 S solid solutions with adsorbed organic malachite green and methylene blue dye molecules. The position of its excitation spectra coincides with that of the absorption spectra of adsorbed dye molecules, which suggests the cooperative mechanism of its occurrence. The possibility of amplification of the anti-Stokes luminescence by means of adsorption of silver atoms and few-atomic silver clusters, in addition to the dye molecules, on the Zn 0.6 Cd 0.4 S surface is investigated. It is assumed that in the latter case, the anti-Stokes luminescence is excited as a result of two-quantum optical transitions with electron or electron excitation energy transfer from the dye molecules adsorbed on the Zn 0.6 Cd 0.4 S surface to silver atoms and few-atomic silver clusters creating deep local states with photoionization energies of 1.8 2.0 eV in the gap.
Pure gauge configurations and solutions to fermionic superstring field theory equations of motion
NASA Astrophysics Data System (ADS)
Aref'eva, I. Ya; Gorbachev, R. V.; Medvedev, P. B.
2009-07-01
Recent results on solutions to the equation of motion of the cubic fermionic string field theory and an equivalence of nonpolynomial and cubic string field theory are discussed. To have the possibility of dealing with both GSO(+) and GSO(-) sectors in the uniform way, a matrix formulation for the NS fermionic SFT is used. In constructions of analytical solutions to open-string field theories truncated pure gauge configurations parametrized by wedge states play an essential role. The matrix form of this parametrization for NS fermionic SFT is presented. Using the cubic open superstring field theory as an example we demonstrate explicitly that for the large parameter of the perturbation expansion these truncated pure gauge configurations give divergent contributions to the equations of motion on the subspace of the wedge states. The perturbation expansion is corrected by adding extra terms that are just those necessary for the equation of motion contracted with the solution itself to be satisfied.
Asymptotically AdS Solutions of Five Dimensional Gravity-Dilaton Theory
NASA Astrophysics Data System (ADS)
Nata Atmaja, Ardian
2016-08-01
We search for Asymptotically AdS solutions of the background metric in which dilaton back reacts to gravity in five-dimensional gravity-dilaton theory. The five-dimensional gravity-dilaton theory generally appears in the context of the low energy effective action of closed string theory in the Einstein frame. In particular, we consider dilaton which are minimally coupled to gravity in which the potential for dilation is taken to be simple and contain only one exponential term parametrized by a constant a. We solve analytically and show for a simple constant dilaton potential it appears there are no black hole solutions if we turn on the dilaton contribution. On the other hand, the exponential dilaton potential has black hole solutions but they are not in general Asymptotically AdS. We argue that there are some possible Asymptotically AdS black hole solutions in the range of |a| \\lt \\frac{4}{\\sqrt{6}}
Early-time cosmological solutions in Einstein-scalar-Gauss-Bonnet theory
NASA Astrophysics Data System (ADS)
Kanti, Panagiota; Gannouji, Radouane; Dadhich, Naresh
2015-10-01
In this work, we consider a generalized gravitational theory that contains the Einstein term, a scalar field, and the quadratic Gauss-Bonnet (GB) term. We focus on the early-universe dynamics, and demonstrate that a simple choice of the coupling function between the scalar field and the Gauss-Bonnet term and a simplifying assumption regarding the role of the Ricci scalar can lead to new, analytical, elegant solutions with interesting characteristics. We first argue, and demonstrate in the context of two different models, that the presence of the Ricci scalar in the theory at early times (when the curvature is strong) does not affect the actual cosmological solutions. By considering therefore a pure scalar-GB theory with a quadratic coupling function we derive a plethora of interesting, analytic solutions: for a negative coupling parameter, we obtain inflationary, de Sitter-type solutions or expanding solutions with a de Sitter phase in their past and a natural exit mechanism at later times; for a positive coupling function, we find instead singularity-free solutions with no big bang singularity. We show that the aforementioned solutions arise only for this particular choice of coupling function, a result that may hint at some fundamental role that this coupling function may hold in the context of an ultimate theory.
Solution structures of rat amylin peptide: simulation, theory, and experiment.
Reddy, Allam S; Wang, Lu; Lin, Yu-Shan; Ling, Yun; Chopra, Manan; Zanni, Martin T; Skinner, James L; De Pablo, Juan J
2010-02-01
Amyloid deposits of amylin in the pancreas are an important characteristic feature found in patients with Type-2 diabetes. The aggregate has been considered important in the disease pathology and has been studied extensively. However, the secondary structures of the individual peptide have not been clearly identified. In this work, we present detailed solution structures of rat amylin using a combination of Monte Carlo and molecular dynamics simulations. A new Monte Carlo method is presented to determine the free energy of distinct biomolecular conformations. Both folded and random-coil conformations of rat amylin are observed in water and their relative stability is examined in detail. The former contains an alpha-helical segment comprised of residues 7-17. We find that at room temperature the folded structure is more stable, whereas at higher temperatures the random-coil structure predominates. From the configurations and weights we calculate the alpha-carbon NMR chemical shifts, with results that are in reasonable agreement with experiments of others. We also calculate the infrared spectrum in the amide I stretch regime, and the results are in fair agreement with the experimental line shape presented herein.
NASA Astrophysics Data System (ADS)
Feliu, J. M.; Llorca, M. J.; Gómez, R.; Aldaz, A.
1993-11-01
The voltammetric behaviour of irreversibly adsorbed tellurium on the three platinum basal planes has been studied. It has been shown that there exists a surface redox process on both Pt(111) and Pt(100) electrodes which involves 4 electrons per adatom species. This process leads to the formation of oxygenated tellurium adspecies that remain stable on the surface. For both Pt(111) and Pt(100) electrodes adatom desorption takes place at higher potential values than those corresponding to the surface redox process. However, in the case of Pt(110) electrodes the first oxidation process leads to the dissolution of the adlayer.
Existence of a solution to an equation arising from the theory of Mean Field Games
NASA Astrophysics Data System (ADS)
Gangbo, Wilfrid; Święch, Andrzej
2015-12-01
We construct a small time strong solution to a nonlocal Hamilton-Jacobi equation (1.1) introduced in [48], the so-called master equation, originating from the theory of Mean Field Games. We discover a link between metric viscosity solutions to local Hamilton-Jacobi equations studied in [2,19,20] and solutions to (1.1). As a consequence we recover the existence of solutions to the First Order Mean Field Games equations (1.2), first proved in [48], and make a more rigorous connection between the master equation (1.1) and the Mean Field Games equations (1.2).
The persistence length of adsorbed dendronized polymers.
Grebikova, Lucie; Kozhuharov, Svilen; Maroni, Plinio; Mikhaylov, Andrey; Dietler, Giovanni; Schlüter, A Dieter; Ullner, Magnus; Borkovec, Michal
2016-07-21
The persistence length of cationic dendronized polymers adsorbed onto oppositely charged substrates was studied by atomic force microscopy (AFM) and quantitative image analysis. One can find that a decrease in the ionic strength leads to an increase of the persistence length, but the nature of the substrate and of the generation of the side dendrons influence the persistence length substantially. The strongest effects as the ionic strength is being changed are observed for the fourth generation polymer adsorbed on mica, which is a hydrophilic and highly charged substrate. However, the observed dependence on the ionic strength is much weaker than the one predicted by the Odijk, Skolnik, and Fixman (OSF) theory for semi-flexible chains. Low-generation polymers show a variation with the ionic strength that resembles the one observed for simple and flexible polyelectrolytes in solution. For high-generation polymers, this dependence is weaker. Similar dependencies are found for silica and gold substrates. The observed behavior is probably caused by different extents of screening of the charged groups, which is modified by the polymer generation, and to a lesser extent, the nature of the substrate. For highly ordered pyrolytic graphite (HOPG), which is a hydrophobic and weakly charged substrate, the electrostatic contribution to the persistence length is much smaller. In the latter case, we suspect that specific interactions between the polymer and the substrate also play an important role. PMID:27353115
NASA Astrophysics Data System (ADS)
Farajnezhad, Arsalan; Asef Afshar, Orang; Asgarpour Khansary, Milad; Shirazian, Saeed
2016-07-01
The free volume theory has found practical application for prediction of diffusional behavior of polymer/solvent systems. In this paper, reviewing free volume theory, binary mutual diffusion coefficients in some polymer/solvent systems have been systematically presented through chemical thermodynamic modeling in terms of both activity coefficients and fugacity coefficients models. Here chemical thermodynamic model of compressible regular solution (CRS) was used for evaluation of diffusion coefficients calculations as the pure component properties would be required only. Four binary polymeric solutions of cyclohexane/polyisobutylene, n-pentane/polyisobutylene, toluene/polyisobutylene and chloroform/polyisobutylene were considered. The agreement between calculated data and the experimentally collected data was desirable and no considerable error propagation in approximating mutual diffusion coefficients has been observed.
NASA Astrophysics Data System (ADS)
Afshordi, Niayesh; Fontanini, Michele; Guariento, Daniel C.
2014-10-01
We show that the generalized McVittie spacetime, which represents a black hole with time-dependent mass in an expanding universe, is an exact solution of a subclass of the Horndeski family of actions. The heat-flow term responsible for the energy transfer between the black hole and the cosmological background is generated by the higher-order kinetic gravity braiding term, which generalizes the cuscuton action that yields McVittie with constant mass as a solution. Finally, we show that this generalization can be understood in terms of a duality realized by a disformal transformation, connecting the cuscuton field theory to an extension of the Horndeski action which does not propagate any scalar degrees of freedom. Our finding opens a novel window into studies of nontrivial interactions between dark energy/modified gravity theories and astrophysical black holes.
Irani, Maryam; Ismail, Hanafi; Ahmad, Zulkifli; Fan, Maohong
2015-01-01
The purpose of this work is to remove Pb(II) from the aqueous solution using a type of hydrogel composite. A hydrogel composite consisting of waste linear low density polyethylene, acrylic acid, starch, and organo-montmorillonite was prepared through emulsion polymerization method. Fourier transform infrared spectroscopy (FTIR), Solid carbon nuclear magnetic resonance spectroscopy (CNMR)), silicon(-29) nuclear magnetic resonance spectroscopy (Si NMR)), and X-ray diffraction spectroscope ((XRD) were applied to characterize the hydrogel composite. The hydrogel composite was then employed as an adsorbent for the removal of Pb(II) from the aqueous solution. The Pb(II)-loaded hydrogel composite was characterized using Fourier transform infrared spectroscopy (FTIR)), scanning electron microscopy (SEM)), and X-ray photoelectron spectroscopy ((XPS)). From XPS results, it was found that the carboxyl and hydroxyl groups of the hydrogel composite participated in the removal of Pb(II). Kinetic studies indicated that the adsorption of Pb(II) followed the pseudo-second-order equation. It was also found that the Langmuir model described the adsorption isotherm better than the Freundlich isotherm. The maximum removal capacity of the hydrogel composite for Pb(II) ions was 430mg/g. Thus, the waste linear low-density polyethylene-g-poly (acrylic acid)-co-starch/organo-montmorillonite hydrogel composite could be a promising Pb(II) adsorbent.
Supercritical fluid regeneration of adsorbents
NASA Astrophysics Data System (ADS)
Defilippi, R. P.; Robey, R. J.
1983-05-01
The results of a program to perform studies supercritical (fluid) carbon dioxide (SCF CO2) regeneration of adsorbents, using samples of industrial wastewaters from manufacturing pesticides and synthetic solution, and to estimate the economics of the specific wastewater treatment regenerations, based on test data are given. Processing costs for regenerating granular activated carbon GAC) for treating industrial wastewaters depend on stream properties and regeneration throughput.
Anti-de Sitter-wave solutions of higher derivative theories.
Gürses, Metin; Hervik, Sigbjørn; Şişman, Tahsin Çağrı; Tekin, Bayram
2013-09-01
We show that the recently found anti-de Sitter (AdS)-plane and AdS-spherical wave solutions of quadratic curvature gravity also solve the most general higher derivative theory in D dimensions. More generally, we show that the field equations of such theories reduce to an equation linear in the Ricci tensor for Kerr-Schild spacetimes having type-N Weyl and type-N traceless Ricci tensors.
Modeling adsorption: Investigating adsorbate and adsorbent properties
NASA Astrophysics Data System (ADS)
Webster, Charles Edwin
1999-12-01
Surface catalyzed reactions play a major role in current chemical production technology. Currently, 90% of all chemicals are produced by heterogeneously catalyzed reactions. Most of these catalyzed reactions involve adsorption, concentrating the substrate(s) (the adsorbate) on the surface of the solid (the adsorbent). Pore volumes, accessible surface areas, and the thermodynamics of adsorption are essential in the understanding of solid surface characteristics fundamental to catalyst and adsorbent screening and selection. Molecular properties such as molecular volumes and projected molecular areas are needed in order to convert moles adsorbed to surface volumes and areas. Generally, these molecular properties have been estimated from bulk properties, but many assumptions are required. As a result, different literature values are employed for these essential molecular properties. Calculated molar volumes and excluded molecular areas are determined and tabulated for a variety of molecules. Molecular dimensions of molecules are important in the understanding of molecular exclusion as well as size and shape selectivity, diffusion, and adsorbent selection. Molecular dimensions can also be used in the determination of the effective catalytic pore size of a catalyst. Adsorption isotherms, on zeolites, (crystalline mineral oxides) and amorphous solids, can be analyzed with the Multiple Equilibrium Analysis (MEA) description of adsorption. The MEA produces equilibrium constants (Ki), capacities (ni), and thermodynamic parameters (enthalpies, ΔHi, and entropies, ΔSi) of adsorption for each process. Pore volumes and accessible surface areas are calculated from the process capacities. Adsorption isotherms can also be predicted for existing and new adsorbate-adsorbent systems with the MEA. The results show that MEA has the potential of becoming a standard characterization method for microporous solids that will lead to an increased understanding of their behavior in gas
Azar, Richard Julian Head-Gordon, Martin
2015-05-28
Your correspondents develop and apply fully nonorthogonal, local-reference perturbation theories describing non-covalent interactions. Our formulations are based on a Löwdin partitioning of the similarity-transformed Hamiltonian into a zeroth-order intramonomer piece (taking local CCSD solutions as its zeroth-order eigenfunction) plus a first-order piece coupling the fragments. If considerations are limited to a single molecule, the proposed intermolecular similarity-transformed perturbation theory represents a frozen-orbital variant of the “(2)”-type theories shown to be competitive with CCSD(T) and of similar cost if all terms are retained. Different restrictions on the zeroth- and first-order amplitudes are explored in the context of large-computation tractability and elucidation of non-local effects in the space of singles and doubles. To accurately approximate CCSD intermolecular interaction energies, a quadratically growing number of variables must be included at zeroth-order.
Asymptotically flat, stable black hole solutions in Einstein-Yang-Mills-Chern-Simons theory.
Brihaye, Yves; Radu, Eugen; Tchrakian, D H
2011-02-18
We construct finite mass, asymptotically flat black hole solutions in d=5 Einstein-Yang-Mills-Chern-Simons theory. Our results indicate the existence of a second order phase transition between Reissner-Nordström solutions and the non-Abelian black holes which generically are thermodynamically preferred. Some of the non-Abelian configurations are also stable under linear, spherically symmetric perturbations. PMID:21405506
Successive phase transitions and kink solutions in ϕ(8), ϕ(10), and ϕ(12) field theories.
Khare, Avinash; Christov, Ivan C; Saxena, Avadh
2014-08-01
We obtain exact solutions for kinks in ϕ(8), ϕ(10), and ϕ(12) field theories with degenerate minima, which can describe a second-order phase transition followed by a first-order one, a succession of two first-order phase transitions and a second-order phase transition followed by two first-order phase transitions, respectively. Such phase transitions are known to occur in ferroelastic and ferroelectric crystals and in meson physics. In particular, we find that the higher-order field theories have kink solutions with algebraically decaying tails and also asymmetric cases with mixed exponential-algebraic tail decay, unlike the lower-order ϕ(4) and ϕ(6) theories. Additionally, we construct distinct kinks with equal energies in all three field theories considered, and we show the coexistence of up to three distinct kinks (for a ϕ(12) potential with six degenerate minima). We also summarize phonon dispersion relations for these systems, showing that the higher-order field theories have specific cases in which only nonlinear phonons are allowed. For the ϕ(10) field theory, which is a quasiexactly solvable model akin to ϕ(6), we are also able to obtain three analytical solutions for the classical free energy as well as the probability distribution function in the thermodynamic limit.
Successive phase transitions and kink solutions in ϕ(8), ϕ(10), and ϕ(12) field theories.
Khare, Avinash; Christov, Ivan C; Saxena, Avadh
2014-08-01
We obtain exact solutions for kinks in ϕ(8), ϕ(10), and ϕ(12) field theories with degenerate minima, which can describe a second-order phase transition followed by a first-order one, a succession of two first-order phase transitions and a second-order phase transition followed by two first-order phase transitions, respectively. Such phase transitions are known to occur in ferroelastic and ferroelectric crystals and in meson physics. In particular, we find that the higher-order field theories have kink solutions with algebraically decaying tails and also asymmetric cases with mixed exponential-algebraic tail decay, unlike the lower-order ϕ(4) and ϕ(6) theories. Additionally, we construct distinct kinks with equal energies in all three field theories considered, and we show the coexistence of up to three distinct kinks (for a ϕ(12) potential with six degenerate minima). We also summarize phonon dispersion relations for these systems, showing that the higher-order field theories have specific cases in which only nonlinear phonons are allowed. For the ϕ(10) field theory, which is a quasiexactly solvable model akin to ϕ(6), we are also able to obtain three analytical solutions for the classical free energy as well as the probability distribution function in the thermodynamic limit. PMID:25215844
Li, Min; Wang, Xin; Cao, Lu; Lin, Zhijie; Wei, Minxi; Fang, Mujin; Li, Shaowei; Zhang, Jun; Xia, Ningshao; Zhao, Qinjian
2016-08-17
Human papillomavirus (HPV) 6 is a human pathogen which causes genital warts. Recombinant virus-like particle (VLP) based antigens are the active components in prophylactic vaccines to elicit functional antibodies. The binding and functional characteristics of a panel of 15 murine monoclonal antibodies (mAbs) against HPV6 was quantitatively assessed. Elite conformational indicators, recognizing the conformational epitopes, are also elite viral neutralizers as demonstrated with their viral neutralization efficiency (5 mAbs with neutralization titer below 4ng/mL) in a pseudovirion (PsV)-based system. The functionality of a given mAb is closely related to the nature of the corresponding epitope, rather than the apparent binding affinity to antigen. The epitope-specific antigenicity assays can be used to assess the binding activity of PsV or VLP preparations to neutralizing mAbs. These mAb-based assays can be used for process monitoring and for product release and characterization to confirm the existence of functional epitopes in purified antigen preparations. Due to the particulate nature of the alum adjuvants, the vaccine antigen adsorbed on adjuvants was considered largely as "a black box" due to the difficulty in analysis and visualization. Here, a novel method with fluorescence-based high content imaging for visualization and quantitating the immunoreactivity of adjuvant-adsorbed VLPs with neutralizing mAbs was developed, in which antigen desorption was not needed. The facile and quantitative in situ antigenicity analysis was amendable for automation. The integrity of a given epitope or two non-overlapping epitopes on the recombinant VLPs in their adjuvanted form can be assessed in a quantitative manner for cross-lot or cross-product comparative analysis with minimal manipulation of samples. PMID:27426626
Weyl invariant formulation of the flux-tube solution in the dual Ginzburg-Landau theory
NASA Astrophysics Data System (ADS)
Koma, Yoshiaki; Toki, Hiroshi
2000-09-01
The flux-tube solution in the dual Ginzburg-Landau (DGL) theory in the Bogomol'nyi limit is studied by using the manifestly Weyl invariant form of the DGL Lagrangian. The dual gauge symmetry is extended to [U(1)]3m, and, accordingly, there appear three different types of flux tube. The string tension for each flux tube is calculated analytically and is found to be the same owing to Weyl symmetry. It is suggested that the manifestly Weyl invariant approach enables us to treat flux tubes of various types in the DGL theory in a framework quite similar to the U(1) dual Abelian Higgs theory.
Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions.
Chaudhari, Mangesh I; Rempe, Susan B; Asthagiri, D; Tan, L; Pratt, L R
2016-03-01
The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. We present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar-Ar rdfs considered pointwise, the numerical results for the effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar-Ar rdfs permit evaluation of osmotic second virial coefficients B2. Those B2's also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B2 can change from positive to negative values with increasing temperatures. This is consistent with the puzzling suggestions of decades ago that B2 ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B2 becomes more attractive with increasing temperature.
Molecular theory and the effects of solute attractive forces on hydrophobic interactions
Chaudhari, Mangesh I.; Rempe, Susan B.; Asthagiri, D.; Tan, L.; Pratt, L. R.
2015-12-22
The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. We present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar–Ar rdfs considered pointwise, the numerical results for themore » effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar–Ar rdfs permit evaluation of osmotic second virial coefficients B2. Those B2’s also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B2 can change from positive to negative values with increasing temperatures. Furthermore, this is consistent with the puzzling suggestions of decades ago that B2 ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B2 becomes more attractive with increasing temperature.« less
Molecular theory and the effects of solute attractive forces on hydrophobic interactions
Chaudhari, Mangesh I.; Rempe, Susan B.; Asthagiri, D.; Tan, L.; Pratt, L. R.
2015-12-22
The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. We present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar–Ar rdfs considered pointwise, the numerical results for the effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar–Ar rdfs permit evaluation of osmotic second virial coefficients B_{2}. Those B_{2}’s also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B_{2} can change from positive to negative values with increasing temperatures. Furthermore, this is consistent with the puzzling suggestions of decades ago that B_{2} ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B_{2} becomes more attractive with increasing temperature.
Thin airfoil theory based on approximate solution of the transonic flow equation
NASA Technical Reports Server (NTRS)
Spreiter, John R; Alksne, Alberta Y
1957-01-01
A method is presented for the approximate solution of the nonlinear equations transonic flow theory. Solutions are found for two-dimensional flows at a Mach number of 1 and for purely subsonic and purely supersonic flows. Results are obtained in closed analytic form for a large and significant class of nonlifting airfoils. At a Mach number of 1 general expressions are given for the pressure distribution on an airfoil of specified geometry and for the shape of an airfoil having a prescribed pressure distribution. Extensive comparisons are made with available data, particularly for a Mach number of 1, and with existing solutions.
Thin airfoil theory based on approximate solution of the transonic flow equation
NASA Technical Reports Server (NTRS)
Spreiter, John R; Alksne, Alberta Y
1958-01-01
A method is presented for the approximate solution of the nonlinear equations of transonic flow theory. Solutions are found for two-dimensional flows at a Mach number of 1 and for purely subsonic and purely supersonic flows. Results are obtained in closed analytic form for a large and significant class of nonlifting airfoils. At a Mach number of 1 general expressions are given for the pressure distribution on an airfoil of specified geometry and for the shape of an airfoil having a prescribed pressure distribution. Extensive comparisons are made with available data, particularly for a Mach number of 1, and with existing solutions.
Game theory to characterize solutions of a discrete-time Hamilton-Jacobi equation
NASA Astrophysics Data System (ADS)
Toledo, Porfirio
2013-12-01
We study the behavior of solutions of a discrete-time Hamilton-Jacobi equation in a minimax framework of game theory. The solutions of this problem represent the optimal payoff of a zero-sum game of two players, where the number of moves between the players converges to infinity. A real number, called the critical value, plays a central role in this work; this number is the asymptotic average action of optimal trajectories. The aim of this paper is to show the existence and characterization of solutions of a Hamilton-Jacobi equation for this kind of games.
Exact self-similar Bianchi II solutions for some scalar-tensor theories
NASA Astrophysics Data System (ADS)
Belinchón, J. A.
2013-06-01
We study how may behave the gravitational and the cosmological "constants", ( G and Λ) in several scalar-tensor theories with Bianchi II symmetries. By working under the hypothesis of self-similarity we find exact solutions for three different theoretical models, which are: the Jordan-Brans-Dicke (JBD) with Λ( ϕ), the usual JBD model with potential U( ϕ) (that mimics the behavior of Λ( ϕ)) and the induced gravity (IG) model proposed by Sakharov and Zee. After a careful study of the obtained solutions we may conclude that the solutions are quite similar although the IG model shows some peculiarities.
Solid-solution aqueous-solution equilibria: thermodynamic theory and representation
Glynn, P.D.; Reardon, E.J.
1990-01-01
Thorstenson and Plummer's (1977) "stoichiometric saturation' model is reviewed, and a general relation between stoichiometric saturation Kss constants and excess free energies of mixing is derived for a binary solid-solution B1-xCxA: GE = RT[ln Kss - xln(xKCA) - (l-x)ln((l-x)KBA)]. This equation allows a suitable excess free energy function, such as Guggenheim's (1937) sub-regular function, to be fitted from experimentally determined Kss constants. Solid-phase free energies and component activity-coefficients can then be determined from one or two fitted parameters and from the endmember solubility products KBA and KCA. A general form of Lippmann's (1977,1980) "solutus equation is derived from an examination of Lippmann's (1977,1980) "total solubility product' model. Lippmann's ??II or "total solubility product' variable is used to represent graphically not only thermodynamic equilibrium states and primary saturation states but also stoichiometric saturation and pure phase saturation states. -from Authors
Theory of space-charge polarization for determining ionic constants of electrolytic solutions.
Sawada, Atsushi
2007-06-14
A theoretical expression of the complex dielectric constant attributed to space-charge polarization has been derived under an electric field calculated using Poisson's equation considering the effects of bound charges on ions. The frequency dependence of the complex dielectric constant of chlorobenzene solutions doped with tetrabutylammonium tetraphenylborate (TBATPB) has been analyzed using the theoretical expression, and the impact of the bound charges on the complex dielectric constant has been clarified quantitatively in comparison with a theory that does not consider the effect of the bound charges. The Stokes radius of TBA+(=TPB-) determined by the present theory shows a good agreement with that determined by conductometry in the past; hence, the present theory should be applicable to the direct determination of the mobility of ion species in an electrolytic solution without the need to measure ionic limiting equivalent conductance and transport number.
Complex time solutions with nontrivial topology and multiparticle scattering in Yang-Mills theory
NASA Astrophysics Data System (ADS)
Gould, Thomas M.; R. Poppitz, Erich
1993-08-01
A classical solution in Yang-Mills thoery is given a new semiclassical interpretation in terms of particle scattering. It solves the complex time boundary value problem which arises in the semiclassical approximation to a multiparticle transition probability in the one-instanton sector at fixed energy. The imaginary part of the action of the solution on the complex time contour and its topological charge obey the same relation as the self-dual Euclidean configurations. Hence the solution is relevant for the problem of tunneling with fermion number violation in the electroweak theory. It describes transitions from an initial state with a smaller number of particles to a final state with a larger umber of particles. The implications of these results for multiparticle production in the electroweak theory are also discussed.
The theory of asynchronous relative motion II: universal and regular solutions
NASA Astrophysics Data System (ADS)
Roa, Javier; Peláez, Jesús
2016-09-01
Two fully regular and universal solutions to the problem of spacecraft relative motion are derived from the Sperling-Burdet (SB) and the Kustaanheimo-Stiefel (KS) regularizations. There are no singularities in the resulting solutions, and their form is not affected by the type of reference orbit (circular, elliptic, parabolic, or hyperbolic). In addition, the solutions to the problem are given in compact tensorial expressions and directly referred to the initial state vector of the leader spacecraft. The SB and KS formulations introduce a fictitious time by means of the Sundman transformation. Because of using an alternative independent variable, the solutions are built based on the theory of asynchronous relative motion. This technique simplifies the required derivations. Closed-form expressions of the partial derivatives of orbital motion with respect to the initial state are provided explicitly. Numerical experiments show that the performance of a given representation of the dynamics depends strongly on the time transformation, whereas it is virtually independent from the choice of variables to parameterize orbital motion. In the circular and elliptic cases, the linear solutions coincide exactly with the results obtained with the Clohessy-Wiltshire and Yamanaka-Ankersen state-transition matrices. Examples of relative orbits about parabolic and hyperbolic reference orbits are also presented. Finally, the theory of asynchronous relative motion provides a simple mechanism to introduce nonlinearities in the solution, improving its accuracy.
Exploring Lovelock theory moduli space for Schrödinger solutions
NASA Astrophysics Data System (ADS)
Jatkar, Dileep P.; Kundu, Nilay
2016-09-01
We look for Schrödinger solutions in Lovelock gravity in D > 4. We span the entire parameter space and determine parametric relations under which the Schrödinger solution exists. We find that in arbitrary dimensions pure Lovelock theories have Schrödinger solutions of arbitrary radius, on a co-dimension one locus in the Lovelock parameter space. This co-dimension one locus contains the subspace over which the Lovelock gravity can be written in the Chern-Simons form. Schrödinger solutions do not exist outside this locus and on this locus they exist for arbitrary dynamical exponent z. This freedom in z is due to the degeneracy in the configuration space. We show that this degeneracy survives certain deformation away from the Lovelock moduli space.
NASA Astrophysics Data System (ADS)
Alipour, Dariush; Keshtkar, Ali Reza; Moosavian, Mohammad Ali
2016-03-01
The novel polyvinyl alcohol/titanium oxide/zinc oxide (PVA/TiO2/ZnO) nanofiber adsorbent functionalized with 3-mercaptopropyltrimethoxysilane (TMPTMS) was prepared by electrospinning method and its potential was investigated for the adsorption of thorium from single and multi-metal aqueous solutions. The prepared adsorbent was characterized by FTIR, SEM and BET analysis. The influences of different operational parameters such as pH, ionic strength, equilibrium time, initial concentration and temperature were studied in batch mode. Investigation of ionic strength effect showed that the addition of NaNO3 to metal solution has a slight effect on the thorium adsorption, whereas pH value has a serious effect on the thorium adsorption at pH values lower than 4. The double-exponential model described the adsorption of Th(IV) ions much better than other kinetic models within both the single and multi-component systems. Among various isotherm models used, the equilibrium data of Th(IV) conformed the Langmuir isotherm in the single system, while those were best fitted by Dubinin-Radushkevich (D-R) isotherm in multi-component system. Thermodynamic parameters such as ΔH°, ΔS°, and ΔG° indicated that the nature of adsorption process was spontaneous, endothermic and thermodynamically favored. The inhibitory effect of other metal ions on the adsorption capacity of Th(IV) was in order of Al(III) > Cu(II) > Cd(II) > Ni(II) > U(VI) > Fe(II).
Diffraction by an arbitrary subreflector - GTD solution. [Geometrical Theory of Diffraction
NASA Technical Reports Server (NTRS)
Lee, S.-W.; Cramer, P., Jr.; Woo, K.; Rahmat-Samii, Y.
1979-01-01
The high-frequency asymptotic solution of diffraction by a conducting subreflector is investigated. The scattered field is determined up to and including terms of order k to the -1/2 relative to the incident field by using Keller's geometrical theory of diffraction and the newly developed uniform asymptotic theory of diffraction. The key feature of this approach is that the surface of the subreflector is completely arbitrary; in fact, it is only necessary to specify the surface at a set of discrete points over a random net.
NASA Astrophysics Data System (ADS)
Borisenko, Alexander
2016-05-01
During the processes of nucleation and growth of a precipitate cluster from a supersaturated solution, the diffusion flux between the cluster and the solution changes the solute concentration near the cluster-solution interface from its average bulk value. This feature affects the rates of attachment and detachment of solute atoms at the interface, and, therefore, the entire nucleation-growth kinetics is altered. Unless quite obvious, this effect has been ignored in classical nucleation theory. To illustrate the results of this approach, for the case of homogeneous nucleation, we calculate the total solubility and the nucleation rate as functions of two parameters of the model (the reduced interface energy and the inverse second Damköhler number), and we compare these results to the classical ones. One can conclude that discrepancies with classical nucleation theory are great in the diffusion-limited regime, when the rate of bulk diffusion is small compared to the rate of interface reactions, while in the opposite interface-limited case they vanish.
Borisenko, Alexander
2016-05-01
During the processes of nucleation and growth of a precipitate cluster from a supersaturated solution, the diffusion flux between the cluster and the solution changes the solute concentration near the cluster-solution interface from its average bulk value. This feature affects the rates of attachment and detachment of solute atoms at the interface, and, therefore, the entire nucleation-growth kinetics is altered. Unless quite obvious, this effect has been ignored in classical nucleation theory. To illustrate the results of this approach, for the case of homogeneous nucleation, we calculate the total solubility and the nucleation rate as functions of two parameters of the model (the reduced interface energy and the inverse second Damköhler number), and we compare these results to the classical ones. One can conclude that discrepancies with classical nucleation theory are great in the diffusion-limited regime, when the rate of bulk diffusion is small compared to the rate of interface reactions, while in the opposite interface-limited case they vanish.
NASA Astrophysics Data System (ADS)
Kalinin, A. V.; Grigor'ev, E. E.; Zhidkov, A. A.; Terent'ev, A. M.
2014-04-01
We study a one-dimensional stationary system of equations comprising the continuity equation for the ion concentration with the recombination effects taken into account and the Gauss law for the electric field. This system gives a simplified description of various phenomena in ionized medium theory and is used, in particular, for modeling of the electrode effect in the atmospheric surface layers with the turbulent diffusion effects neglected. Using the integral of the system and a phase portrait in the ion concentration plane, we offer a complete classification of types of solutions of the system, examine their properties, and deduce some analytical relations between the ion concentration and the electric field. The basic equations of classical electrode effect theory are obtained for some classes of solutions within the framework of this approach. Correct formulations of the problems are discussed. New classes of solutions, for which there are layers with infinitely increasing conductivity and charge density are described. The Appendix illustrates, in both analytical and graphical form, the results obtained in the main part of this paper on the basis of qualitative reasoning for parameters close to real. Analytical expressions for the fields and ion concentrations are given for all types of solutions. Relations for the distances between electrodes and analytical relations describing the properties of the spatially localized solutions are presented.
Linear Stability of Elliptic Lagrangian Solutions of the Planar Three-Body Problem via Index Theory
NASA Astrophysics Data System (ADS)
Hu, Xijun; Long, Yiming; Sun, Shanzhong
2014-09-01
It is well known that the linear stability of Lagrangian elliptic equilateral triangle homographic solutions in the classical planar three-body problem depends on the mass parameter and the eccentricity . We are not aware of any existing analytical method which relates the linear stability of these solutions to the two parameters directly in the full rectangle [0, 9] × [0, 1), aside from perturbation methods for e > 0 small enough, blow-up techniques for e sufficiently close to 1, and numerical studies. In this paper, we introduce a new rigorous analytical method to study the linear stability of these solutions in terms of the two parameters in the full ( β, e) range [0, 9] × [0, 1) via the ω-index theory of symplectic paths for ω belonging to the unit circle of the complex plane, and the theory of linear operators. After establishing the ω-index decreasing property of the solutions in β for fixed , we prove the existence of three curves located from left to right in the rectangle [0, 9] × [0, 1), among which two are -1 degeneracy curves and the third one is the right envelope curve of the ω-degeneracy curves, and show that the linear stability pattern of such elliptic Lagrangian solutions changes if and only if the parameter ( β, e) passes through each of these three curves. Interesting symmetries of these curves are also observed. The linear stability of the singular case when the eccentricity e approaches 1 is also analyzed in detail.
Solubilities of Solutes in Ionic Liquids from a SimplePerturbed-Hard-Sphere Theory
Qin, Yuan; Prausnitz, John M.
2005-09-20
In recent years, several publications have provided solubilities of ordinary gases and liquids in ionic liquids. This work reports an initial attempt to correlate the experimental data using a perturbed-hard-sphere theory; the perturbation is based on well-known molecular physics when the solution is considered as a dielectric continuum. For this correlation, the most important input parameters are hard-sphere diameters of the solute and of the cation and anion that constitute the ionic liquid. In addition, the correlation uses the solvent density and the solute's polarizability and dipole and quadrupole moments, if any. Dispersion-energy parameters are obtained from global correlation of solubility data. Results are given for twenty solutes in several ionic liquids at normal temperatures; in addition, some results are given for gases in two molten salts at very high temperatures. Because the theory used here is much simplified, and because experimental uncertainties (especially for gaseous solutes) are often large, the accuracy of the correlation presented here is not high; in general, predicted solubilities (Henry's constants) agree with experiment to within roughly {+-} 70%. As more reliable experimental data become available, modifications in the characterizing parameters are likely to improve accuracy. Nevertheless, even in its present form, the correlation may be useful for solvent screening in engineering design.
Exact two-body solutions and quantum defect theory of two-dimensional dipolar quantum gas
NASA Astrophysics Data System (ADS)
Jie, Jianwen; Qi, Ran
2016-10-01
In this paper, we provide the two-body exact solutions of the two-dimensional (2D) Schrödinger equation with isotropic +/- 1/{r}3 interactions. An analytic quantum defect theory is constructed based on these solutions and it is applied to investigate the scattering properties as well as two-body bound states of an ultracold polar molecules confined in a quasi-2D geometry. Interestingly, we find that for the attractive case, the scattering resonance happens simultaneously in all partial waves, which has not been observed in other systems. The effect of this feature on the scattering phase shift across such resonances is also illustrated.
Application of the theory of gelation to enzymatic clotting process of casein micelle solution.
Tokita, M; Hikichi, K; Niki, R; Arima, S
1982-01-01
Dynamic mechanical measurements were carried out to clarify the mechanism of the clotting process of casein micelle solution. It was found that the clotting process of casein micelle solution was formally expressed by a first order reaction. The enzyme concentration dependence of the latent time tL and the rate constant of gelation Kg were found to be tL alpha [E]-1.1, and Kg alpha [E]1.0, respectively. These results were intrepreted on the basis of the theory of gelation. The results obtained here were found to agree with the theoretical conjectures. The casein micelle concentration dependence of the complex rigidity was also studied. PMID:6820932
Dyer, Kippi M; Perkyns, John S; Pettitt, B Montgomery
2016-10-19
We consider the dielectric response of angularly dependent site-site theories for models of aqueous saline solutions. We find that we can use relatively low order approximations of the angularly dependent correlation functions with correct long ranged behavior to obtain good estimates of the dielectric constant for three site water models and simple 1-1 salts. We find that the solution thermodynamics results for this level of theory, as measured by the Kirkwood G integrals and the excess chemical potentials, are in good quantitative agreement with simulation even when the details of the short ranged structure is not as accurately determined. We find that the dielectric constant predictions of both the pure fluid and the salt-water mixtures are similarly predictive, in comparison to both simulation and experiment. PMID:27546725
NASA Astrophysics Data System (ADS)
Dyer, Kippi M.; Perkyns, John S.; Montgomery Pettitt, B.
2016-10-01
We consider the dielectric response of angularly dependent site-site theories for models of aqueous saline solutions. We find that we can use relatively low order approximations of the angularly dependent correlation functions with correct long ranged behavior to obtain good estimates of the dielectric constant for three site water models and simple 1-1 salts. We find that the solution thermodynamics results for this level of theory, as measured by the Kirkwood G integrals and the excess chemical potentials, are in good quantitative agreement with simulation even when the details of the short ranged structure is not as accurately determined. We find that the dielectric constant predictions of both the pure fluid and the salt-water mixtures are similarly predictive, in comparison to both simulation and experiment.
NASA Astrophysics Data System (ADS)
Yuan Mou, Chung; Thacher, Thomas S.; Lin, Jeong-long
1983-07-01
A statistical mechanical theory of the self-diffusion coefficient of ions in solutions of simple electrolytes has been developed. Beginning with a generalized Langevin equation the self-diffusion coefficients of ions may be evaluated at the zero-frequency limit of the Laplace transform of the random force correlation function. We assume that the random force acting on the tagged ion may be separated into contributions from the solvent part, due to the surrounding solvent molecules and an ionic part due to all the other ions. Further, we assume that the evolution of the ionic random force is governed by the Smoluchowski operator. With these assumptions and using the Debye-Hückel pair correlation function, the Onsager limiting law may be derived. Numerical calculations using the HNC pair correlation function shows that our theory can describe experimental data of moderately concentrated solutions adequately.
Luxmoore, R.J.; Jardine, P.M.; Gardner, R.H. ); Wilson, G.V. . Dept. of Plant and Soil Science)
1990-01-01
Investigations of rain-fed solute transport have been conducted at a forested hillslope site by using an in situ soil pedon and a subsurface hydrologic monitoring facility. Complementary solute transport studies on undisturbed soil columns taken from the field site have not provided data that can be directly applied to the field situation. Scaling up from columns to pedons and from pedons to hillslopes is being evaluated with percolation theory and Latin hypercube sampling methods. Percolation theory provides a means of identifying mobile zones and stagnant zones for given soil structural attributes which can be compared with column dye tracing results. The generation of frequency distributions of backwater and backbone porosities for a range of total soil porosities and pore arrangements may provide a stochastic representation of soil systems suitable for scaling up from the column scale to the pedon using the Latin hypercube sampling method. 9 refs.
Static solutions with nontrivial boundaries for the Einstein-Gauss-Bonnet theory in vacuum
Dotti, Gustavo; Oliva, Julio; Troncoso, Ricardo
2010-07-15
The classification of a certain class of static solutions for the Einstein-Gauss-Bonnet theory in vacuum is performed in d{>=}5 dimensions. The class of metrics under consideration is such that the spacelike section is a warped product of the real line and an arbitrary base manifold. It is shown that for a generic value of the Gauss-Bonnet coupling, the base manifold must be necessarily Einstein, with an additional restriction on its Weyl tensor for d>5. The boundary admits a wider class of geometries only in the special case when the Gauss-Bonnet coupling is such that the theory admits a unique maximally symmetric solution. The additional freedom in the boundary metric enlarges the class of allowed geometries in the bulk, which are classified within three main branches, containing new black holes and wormholes in vacuum.
Lakhno, V. D.
2013-06-15
A physical interpretation of translation-invariant polarons and bipolarons is presented, some results of their existence are discussed. Consideration is given to the problem of quantization in the vicinity of the classical solution in the quantum field theory. The lowest variational estimate is obtained for the bipolaron energy E({eta}) with E(0) = -0.440636{alpha}{sup 2}, where {alpha} is a constant of electron-phonon coupling, {eta} is a parameter of ion binding.
A theory for correlating the thermodynamic and structural properties of molten silicate solutions
Blander, M.; Bloom, I.
1995-06-01
A theory of molten silicates is presented which takes into account the dependence of the free energy of cutting Si-O-Si bridging bonds on local structures of the two silicons in the bond. Resultant equations describe the thermodynamic properties of primary silicate solutions containing a mixture of bridges and cut bridges, and should ultimately provide a realistic measure of the distribution of silicon species which have i cut bridges (i = 1,2,3,4) from analyses of thermodynamic data.
NASA Astrophysics Data System (ADS)
Bomont, Jean-Marc; Pastore, Giorgio
2015-09-01
We propose and discuss a straightforward search protocol for the glass-like solutions of the integral equations of the two-replica approach to the random first-order transition theory of the liquid-glass transition. The new numerical strategy supplements those recently introduced by Jean-Pierre Hansen and ourselves. A few results for inverse power (1/r12) fluid are discussed and critically compared with results from other approaches.
Fabris, Júlio C.; Pelinson, Ana M.; Salles, Filipe de O.; Shapiro, Ilya L. E-mail: ana.pelinson@gmail.com E-mail: shapiro@fisica.ufjf.br
2012-02-01
The dynamics of metric perturbations is explored in the gravity theory with anomaly-induced quantum corrections. Our first purpose is to derive the equation for gravitational waves in this theory on the general homogeneous and isotropic background, and then verify the stability of such background with respect to metric perturbations. The problem under consideration has several interesting applications. Our first purpose is to explore the stability of the classical cosmological solutions in the theory with quantum effects taken into account. There is an interesting literature about stability of Minkowski and de Sitter spaces and here we extend the consideration also to the radiation and matter dominated cosmologies. Furthermore, we analyze the behavior of metric perturbations during inflationary period, in the stable phase of the Modified Starobinsky inflation.
Volokitin, A.I.; Persson, B.N.J.
1995-09-01
A completely quantum-mechanical calculation of the IR spectrum for the dipole-forbidden vibrational modes of adsorbed molecules on a metal surface is performed. IT is shown for broad-band metals with a simple band structure that the asymmetry of the line shape is determined by nonlocal effects, while the nonadiabaticity makes a small contribution. In the region of the limiting anomalous skin effect ({omega}/{omega}{sub 1}{much_lt} 1, where {omega} is the frequency of the IR radiation, {omega}{sub 1}={upsilon}{sub F}/{delta}, {upsilon}{sub F} is the Fermi velocity, {delta}=c/{omega}{sub p} is the depth of the skin layer, and {omega}{sub p} is the plasma frequency) the broad-band absorption spectrum caused by the adsorbed molecules has an asymptotic limit {omega}{sup O}. The theory is compared with new absolute measurements of the IR spectrum of the CO/Cu(100) system. 20 refs., 2 figs.
{N} =2 supersymmetric Janus solutions and flows: from gauged supergravity to M theory
NASA Astrophysics Data System (ADS)
Pilch, Krzysztof; Tyukov, Alexander; Warner, Nicholas P.
2016-05-01
We investigate a family of SU(3)×U(1)×U(1)-invariant holographic flows and Janus solutions obtained from gauged {N} = 8 supergravity in four dimensions. We give complete details of how to use the uplift formulae to obtain the corresponding solutions in M theory. While the flow solutions appear to be singular from the four-dimensional perspective, we find that the eleven-dimensional solutions are much better behaved and give rise to interesting new classes of compactification geometries that are smooth, up to orbifolds, in the infra-red limit. Our solutions involve new phases in which M2 branes polarize partially or even completely into M5 branes. We derive the eleven-dimensional supersymmetries and show that the eleven-dimensional equations of motion and BPS equations are indeed satisfied as a consequence of their four-dimensional counterparts. Apart from elucidating a whole new class of eleven-dimensional Janus and flow solutions, our work provides extensive and highly non-trivial tests of the recently-derived uplift formulae.
Physicochemical controls on adsorbed water film thickness in unsaturated geological media
NASA Astrophysics Data System (ADS)
Tokunaga, Tetsu K.
2011-08-01
Adsorbed water films commonly coat mineral surfaces in unsaturated soils and rocks, reducing flow and transport rates. Therefore, it is important to understand how adsorbed film thickness depends on matric potential, surface chemistry, and solution chemistry. Here the problem of adsorbed water film thickness is examined by combining capillary scaling with the Derjaguin-Landau-Verwey-Overbeek (DLVO) theory. Novel aspects of this analysis include determining capillary influences on film thicknesses and incorporating solution chemistry-dependent electrostatic potential at air-water interfaces. Capillary analysis of monodisperse packings of spherical grains provided estimated ranges of matric potentials where adsorbed films are stable and showed that pendular rings within drained porous media retain most of the "residual" water except under very low matric potentials. Within drained pores, capillary contributions to thinning of adsorbed films on spherical grains are shown to be small, such that DLVO calculations for flat surfaces are suitable approximations. Hamaker constants of common soil minerals were obtained to determine ranges of the dispersion component to matric potential-dependent film thickness. The pressure component associated with electrical double-layer forces was estimated using the compression and linear superposition approximations. The pH-dependent electrical double-layer pressure component is the dominant contribution to film thicknesses at intermediate values of matric potential, especially in lower ionic strength solutions (<10 mol m-3) on surfaces with higher-magnitude electrostatic potentials (more negative than ≈-50 mV). Adsorbed water films are predicted to usually range in thickness from ≈1 to 20 nm in drained pores and fractures of unsaturated environments.
The persistence length of adsorbed dendronized polymers
NASA Astrophysics Data System (ADS)
Grebikova, Lucie; Kozhuharov, Svilen; Maroni, Plinio; Mikhaylov, Andrey; Dietler, Giovanni; Schlüter, A. Dieter; Ullner, Magnus; Borkovec, Michal
2016-07-01
The persistence length of cationic dendronized polymers adsorbed onto oppositely charged substrates was studied by atomic force microscopy (AFM) and quantitative image analysis. One can find that a decrease in the ionic strength leads to an increase of the persistence length, but the nature of the substrate and of the generation of the side dendrons influence the persistence length substantially. The strongest effects as the ionic strength is being changed are observed for the fourth generation polymer adsorbed on mica, which is a hydrophilic and highly charged substrate. However, the observed dependence on the ionic strength is much weaker than the one predicted by the Odijk, Skolnik, and Fixman (OSF) theory for semi-flexible chains. Low-generation polymers show a variation with the ionic strength that resembles the one observed for simple and flexible polyelectrolytes in solution. For high-generation polymers, this dependence is weaker. Similar dependencies are found for silica and gold substrates. The observed behavior is probably caused by different extents of screening of the charged groups, which is modified by the polymer generation, and to a lesser extent, the nature of the substrate. For highly ordered pyrolytic graphite (HOPG), which is a hydrophobic and weakly charged substrate, the electrostatic contribution to the persistence length is much smaller. In the latter case, we suspect that specific interactions between the polymer and the substrate also play an important role.The persistence length of cationic dendronized polymers adsorbed onto oppositely charged substrates was studied by atomic force microscopy (AFM) and quantitative image analysis. One can find that a decrease in the ionic strength leads to an increase of the persistence length, but the nature of the substrate and of the generation of the side dendrons influence the persistence length substantially. The strongest effects as the ionic strength is being changed are observed for the fourth
Pure gauge configurations and tachyon solutions to string field theories equations of motion
NASA Astrophysics Data System (ADS)
Aref'eva, Irina Ya.; Gorbachev, Roman V.; Grigoryev, Dmitry A.; Khromov, Pavel N.; Maltsev, Maxim V.; Medvedev, Peter B.
2009-05-01
In construction of analytical solutions to open string field theories pure gauge configurations parameterized by wedge states play an essential role. These pure gauge configurations are constructed as perturbation expansions and to guaranty that these configurations are asymptotical solutions to equations of motion one needs to study convergence of the perturbation expansions. We demonstrate that for the large parameter of the perturbation expansion these pure gauge truncated configurations give divergent contributions to the equation of motion on the subspace of the wedge states. We perform this demonstration numerically for the pure gauge configurations related to tachyon solutions for the bosonic and NS fermionic SFT. By the numerical calculations we also show that the perturbation expansions are cured by adding extra terms. These terms are nothing but the terms necessary to make valued the Sen conjectures.
Theoretical aspects of pressure and solute denaturation of proteins: A Kirkwood-buff-theory approach
NASA Astrophysics Data System (ADS)
Ben-Naim, Arieh
2012-12-01
A new approach to the problem of pressure-denaturation (PD) and solute-denaturation (SD) of proteins is presented. The problem is formulated in terms of Le Chatelier principle, and a solution is sought in terms of the Kirkwood-Buff theory of solutions. It is found that both problems have one factor in common; the excluded volumes of the folded and the unfolded forms with respect to the solvent molecules. It is shown that solvent-induced effects operating on hydrophilic groups along the protein are probably the main reason for PD. On the other hand, the SD depends on the preferential solvation of the folded and the unfolded forms with respect to solvent and co-solvent molecules.
Non-abelian solutions of d= 4 + 1 Einstein-Yang-Mills and Yang-Mills-dilaton theories
NASA Astrophysics Data System (ADS)
Radu, E.; Shnir, Ya.; Tchrakian, D. H.
2010-03-01
We construct static, asymptotically flat solutions of SU(2) Einstein-Yang-Mills theory in 4 + 1 dimensions, subject to bi-azimuthal symmetry. The results are compared with similar solutions of the SU(2) Yang-Mills-dilaton model. Both particle-like and black hole solutions are considered. The text was submitted by the authors in English.
NASA Technical Reports Server (NTRS)
Straka, Sharon; Peters, Wanda; Hasegawa, Mark; Hedgeland, Randy; Petro, John; Novo-Gradac, Kevin; Wong, Alfred; Triolo, Jack; Miller, Cory
2011-01-01
A document discusses a zeolite-based sprayable molecular adsorber coating that has been developed to alleviate the size and weight issues of current ceramic puck-based technology, while providing a configuration that more projects can use to protect against degradation from outgassed materials within a spacecraft, particularly contamination-sensitive instruments. This coating system demonstrates five times the adsorption capacity of previously developed adsorber coating slurries. The molecular adsorber formulation was developed and refined, and a procedure for spray application was developed. Samples were spray-coated and tested for capacity, thermal optical/radiative properties, coating adhesion, and thermal cycling. Work performed during this study indicates that the molecular adsorber formulation can be applied to aluminum, stainless steel, or other metal substrates that can accept silicate-based coatings. The coating can also function as a thermal- control coating. This adsorber will dramatically reduce the mass and volume restrictions, and is less expensive than the currently used molecular adsorber puck design.
NASA Astrophysics Data System (ADS)
Gunawan, Poernomo; Xiao, Wen; Hao Chua, Marcus Wen; Poh-Choo Tan, Cheryl; Ding, Jun; Zhong, Ziyi
2016-10-01
One-dimensional (1D) magnetic nanostructures with high thermal stability have important industrial applications, but their fabrication remains a big challenge. Herein we demonstrate a scalable approach for the preparation of stable 1D γ-Fe2O3@carbon, which is also applicable for other metal oxide-core and carbon-shell nanostructures, such as 1D TiO2@carbon. One-dimensional ferric oxyhydroxide (α-FeO(OH)) was initially prepared by a hydrothermal method, followed by carbon coating through hydrothermal treatment of the resulting metal oxide in glucose solution. After calcination in N2 gas at 500 °C and subsequent exposure to air, the initial carbon-coated 1D α-Fe2O3 was converted to 1D γ-Fe2O3@carbon, which was very stable without any observed changes even after 1.5 years of storage under ambient conditions. The materials were then used as adsorbents and found to be highly selective towards Au (III) adsorption, of which the maximum adsorption capacity is about 600 mg Au/g sorbent (1132 mg Au/g carbon). The spent sorbent containing Au after adsorption can be readily collected by applying a magnetic field due to the presence of the magnetic core, and the adsorbed Au particles are subsequently recovered after the combustion and dissolution of the sorbent. This work demonstrates not only a facile approach to the fabrication of robust 1D magnetic materials with a stable carbon shell, but also a possible cyanide-free process for the fast and selective recovery of gold from electronic waste and industrial water.
Gunawan, Poernomo; Xiao, Wen; Chua, Marcus Wen Hao; Tan, Cheryl Poh-Choo; Ding, Jun; Zhong, Ziyi
2016-10-14
One-dimensional (1D) magnetic nanostructures with high thermal stability have important industrial applications, but their fabrication remains a big challenge. Herein we demonstrate a scalable approach for the preparation of stable 1D γ-Fe2O3@carbon, which is also applicable for other metal oxide-core and carbon-shell nanostructures, such as 1D TiO2@carbon. One-dimensional ferric oxyhydroxide (α-FeO(OH)) was initially prepared by a hydrothermal method, followed by carbon coating through hydrothermal treatment of the resulting metal oxide in glucose solution. After calcination in N2 gas at 500 °C and subsequent exposure to air, the initial carbon-coated 1D α-Fe2O3 was converted to 1D γ-Fe2O3@carbon, which was very stable without any observed changes even after 1.5 years of storage under ambient conditions. The materials were then used as adsorbents and found to be highly selective towards Au (III) adsorption, of which the maximum adsorption capacity is about 600 mg Au/g sorbent (1132 mg Au/g carbon). The spent sorbent containing Au after adsorption can be readily collected by applying a magnetic field due to the presence of the magnetic core, and the adsorbed Au particles are subsequently recovered after the combustion and dissolution of the sorbent. This work demonstrates not only a facile approach to the fabrication of robust 1D magnetic materials with a stable carbon shell, but also a possible cyanide-free process for the fast and selective recovery of gold from electronic waste and industrial water. PMID:27585547
Macromolecular Stabilization by Excluded Cosolutes: Mean Field Theory of Crowded Solutions.
Sapir, Liel; Harries, Daniel
2015-07-14
We propose a mean field theory to account for the experimentally determined temperature dependence of protein stabilization that emerges in solutions crowded by preferentially excluded cosolutes. Based on regular solution theory and employing the Flory-Huggins approximation, our model describes cosolutes in terms of their size, and two temperature-dependent microscopic parameters that correspond to macromolecule-cosolute and bulk solution interactions. The theory not only predicts a "depletion force" that can account for the experimentally observed stabilization of protein folding or association in the presence of excluded cosolutes but also predicts the full range of associated entropic and enthalpic components. Remarkably, depending on cosolute identity and in accordance with experiments, the theory describes entropically as well as enthalpically dominated depletion forces, even those disfavored by entropy. This emerging depletion attraction cannot be simply linked to molecular volumes. Instead, the relevant parameter is an effective volume that represents an interplay between solvent, cosolute, and macromolecular interactions. We demonstrate that the apparent depletion free energy is often accompanied by significant yet compensating entropy and enthalpy terms that, although having a net zero contribution to stabilization, can obscure the underlying molecular mechanism. This study underscores the importance of including often-neglected free energy terms that correspond to solvent-cosolute and cosolute-macromolecule interactions, which for most typical cosolutes are expected to be temperature dependent. We propose that experiments specifically aimed at resolving the temperature-dependence of cosolute exclusion from macromolecular surfaces should help reveal the full range of the underlying molecular mechanisms of the depletion force.
Continuum theory of critical phenomena in polymer solutions: Formalism and mean field approximation
NASA Astrophysics Data System (ADS)
Goldstein, Raymond E.; Cherayil, Binny J.
1989-06-01
A theoretical description of the critical point of a polymer solution is formulated directly from the Edwards continuum model of polymers with two- and three-body excluded-volume interactions. A Hubbard-Stratonovich transformation analogous to that used in recent work on the liquid-vapor critical point of simple fluids is used to recast the grand partition function of the polymer solution as a functional integral over continuous fields. The resulting Landau-Ginzburg-Wilson (LGW) Hamiltonian is of the form of a generalized nonsymmetric n=1 component vector model, with operators directly related to certain connected correlation functions of a reference system. The latter is taken to be an ensemble of Gaussian chains with three-body excluded-volume repulsions, and the operators are computed in three dimensions by means of a perturbation theory that is rapidly convergent for long chains. A mean field theory of the functional integral yields a description of the critical point in which the power-law variations of the critical polymer volume fraction φc, critical temperature Tc, and critical amplitudes on polymerization index N are essentially identical to those found in the Flory-Huggins theory. In particular, we find φc ˜N-1/2, Tθ-Tc˜N-1/2 with (Tθ the theta temperature), and that the composition difference between coexisting phases varies with reduced temperature t as N-1/4t1/2. The mean field theory of the interfacial tension σ between coexisting phases near the critical point, developed by considering the LGW Hamiltonian for a weakly inhomogeneous solution, yields σ˜N-1/4t3/2, with the correlation length diverging as ξ˜N1/4t-1/2 within the same approximation, consistent with the mean field limit of de Gennes' scaling form. Generalizations to polydisperse systems are discussed.
Macromolecular Stabilization by Excluded Cosolutes: Mean Field Theory of Crowded Solutions.
Sapir, Liel; Harries, Daniel
2015-07-14
We propose a mean field theory to account for the experimentally determined temperature dependence of protein stabilization that emerges in solutions crowded by preferentially excluded cosolutes. Based on regular solution theory and employing the Flory-Huggins approximation, our model describes cosolutes in terms of their size, and two temperature-dependent microscopic parameters that correspond to macromolecule-cosolute and bulk solution interactions. The theory not only predicts a "depletion force" that can account for the experimentally observed stabilization of protein folding or association in the presence of excluded cosolutes but also predicts the full range of associated entropic and enthalpic components. Remarkably, depending on cosolute identity and in accordance with experiments, the theory describes entropically as well as enthalpically dominated depletion forces, even those disfavored by entropy. This emerging depletion attraction cannot be simply linked to molecular volumes. Instead, the relevant parameter is an effective volume that represents an interplay between solvent, cosolute, and macromolecular interactions. We demonstrate that the apparent depletion free energy is often accompanied by significant yet compensating entropy and enthalpy terms that, although having a net zero contribution to stabilization, can obscure the underlying molecular mechanism. This study underscores the importance of including often-neglected free energy terms that correspond to solvent-cosolute and cosolute-macromolecule interactions, which for most typical cosolutes are expected to be temperature dependent. We propose that experiments specifically aimed at resolving the temperature-dependence of cosolute exclusion from macromolecular surfaces should help reveal the full range of the underlying molecular mechanisms of the depletion force. PMID:26575781
Development of the Molecular Adsorber Coating for Spacecraft and Instrument Interiors
NASA Technical Reports Server (NTRS)
Abraham, Nithin
2011-01-01
On-orbit Molecular Contamination occurs when materials outgas and deposit onto very sensitive interior surfaces of the spacecraft and instruments. The current solution, Molecular Adsorber Pucks, has disadvantages, which are reviewed. A new innovative solution, Molecular Adsorber Coating (MAC), is currently being formulated, optimized, and tested. It is a sprayable alternative composed of Zeolite-based coating with adsorbing properties.
Moment tensor solutions estimated using optimal filter theory for 51 selected earthquakes, 1980-1984
Sipkin, S.A.
1987-01-01
The 51 global events that occurred from January 1980 to March 1984, which were chosen by the convenors of the Symposium on Seismological Theory and Practice, have been analyzed using a moment tensor inversion algorithm (Sipkin). Many of the events were routinely analyzed as part of the National Earthquake Information Center's (NEIC) efforts to publish moment tensor and first-motion fault-plane solutions for all moderate- to large-sized (mb>5.7) earthquakes. In routine use only long-period P-waves are used and the source-time function is constrained to be a step-function at the source (??-function in the far-field). Four of the events were of special interest, and long-period P, SH-wave solutions were obtained. For three of these events, an unconstrained inversion was performed. The resulting time-dependent solutions indicated that, for many cases, departures of the solutions from pure double-couples are caused by source complexity that has not been adequately modeled. These solutions also indicate that source complexity of moderate-sized events can be determined from long-period data. Finally, for one of the events of special interest, an inversion of the broadband P-waveforms was also performed, demonstrating the potential for using broadband waveform data in inversion procedures. ?? 1987.
Comparison of shock structure solutions using independent continuum and kinetic theory approaches
NASA Technical Reports Server (NTRS)
Fiscko, Kurt A.; Chapman, Dean R.
1988-01-01
A vehicle traversing the atmosphere will experience flight regimes at high altitudes in which the thickness of a hypersonic shock wave is not small compared to the shock standoff distance from the hard body. When this occurs, it is essential to compute accurate flow field solutions within the shock structure. In this paper, one-dimensional shock structure is investigated for various monatomic gases from Mach 1.4 to Mach 35. Kinetic theory solutions are computed using the Direct Simulation Monte Carlo method. Steady-state solutions of the Navier-Stokes equations and of a slightly truncated form of the Burnett equations are determined by relaxation to a steady state of the time-dependent continuum equations. Monte Carlo results are in excellent agreement with published experimental data and are used as bases of comparison for continuum solutions. For a Maxwellian gas, the truncated Burnett equations are shown to produce far more accurate solutions of shock structure than the Navier-Stokes equations.
Using specialized adsorbents for remediation
Hochmuth, D.P.; Grant, A.
1995-11-01
This paper describes two remediation case studies in which specialized adsorbents were used. In one case, the adsorbents were used to treat effluent from a soil vapor extraction system. In the other case, the adsorbents were used to treat air from a groundwater air stripper. The specialized adsorbents effectively removed volatile organic compounds from each air stream.
Theory of DNA electrophoresis in physical gels and entangled polymer solutions
NASA Astrophysics Data System (ADS)
Duke, Thomas; Viovy, Jean Louis
1994-03-01
A scaling theory is presented for the electrophoretic mobility of DNA in sieving media that form dynamically evolving meshworks, such as physical gels and solutions of entangled polymers. In such media, the topological constraints on the DNA's motion are perpetually changing as cross links break and rejoin or as the polymers diffuse. It is shown that if the rate of constraint release falls within a certain range (which depends on the field strength), fractionation can be extended to higher molecular weights than would be feasible using a permanent gel of equivalent pore size. This improvement is a consequence of the disruptive effect that constraint release has on the mechanism of molecular orientation. Numerical simulations support the predictions of the theory. The possibility of realizing such a system in practice, with the aim of improving on current electrophoresis methods, is commented upon. It is suggested that semidilute polymer solutions may be a versatile medium for the rapid separation of long single-stranded DNA molecules, and the particular quality of solution required is identified.
Guerra, Denis L.; Leidens, Victor L.; Viana, Rubia R.; Airoldi, Claudio
2010-05-15
The compound N{sup 1}-[3-(trimethoxysilyl)propyl]diethylenetriamine was anchored onto Amazon kaolinite surface by heterogeneous route. The modified and natural kaolinite samples were characterized by transmission electron microscopy, scanning electron microscopic, X-ray diffraction, and nuclear magnetic nuclei of {sup 29}Si and {sup 13}C. The well-defined peaks obtained in the {sup 13}C NMR spectrum in the 5.0-62.1 ppm region confirmed the attachment of organic functional groups as pendant chains bonded into the porous clay. The ability of these materials to remove U(VI) from aqueous solution was followed by a series of adsorption isotherms adjusted to a Sips equation at room temperature and pH 4.0. The kinetic parameters analyzed by the Lagergren and Elovich models gave a good fit for a pseudo-second order reaction with k{sub 2} values 16.0 and 25.1 mmol g{sup -1} min{sup -1} ranges for natural and modified kaolinite clays, respectively. The energetic effects caused by metal ion adsorption were determined through calorimetric titrations. - Graphical abstract: This investigation reports the use of original and modified kaolinites as alternative absorbents. The compound N-[3-trimethoxysilyl)propyl]diethylenetriamine was anchored onto Amazon kaolinite surface by heterogeneous route.
NASA Astrophysics Data System (ADS)
Huerta, F.; Montilla, F.; Morallón, E.; Vázquez, J. L.
2006-03-01
This communication deals with the vibrational behaviour of cyanide adlayers formed on Pt(1 1 1) and Pt(1 0 0) surfaces in the electrochemical environment. In situ FTIR spectroscopy can be employed to follow the potential dependence of the C-N stretching frequency in acidic electrolytes with quite a low uncertainty. Owing to the stability of the cyanide adlayer in alkaline solutions, experiments performed in NaOH medium are usually perturbed by the significant overlapping of the reference and the sample FTIR spectra. Deconvolution of the spectra was carried out assuming a Lorentz oscillator. The procedure allowed to confirm that two potential regions with different band centre frequency tuning coexist for Pt(1 1 1)-CN in perchloric acid medium. Conversely, in the alkaline electrolyte a single tuning rate for the band position was found for both surfaces studied. The lack of reorientation of the C-N molecular axis together with the occurrence of a certain screening effect of negatively charged hydroxyl anions on the electric field at the interface could be at the origin of the different behaviour displayed in both electrolytic media.
Stresses in adhesively bonded joints: A closed form solution. [plate theory
NASA Technical Reports Server (NTRS)
Delale, F.; Erdogan, F.; Aydinoglu, M. N.
1980-01-01
The plane strain of adhesively bonded structures which consist of two different orthotropic adherents is considered. Assuming that the thicknesses of the adherends are constant and are small in relation to the lateral dimensions of the bonded region, the adherends are treated as plates. The transverse shear effects in the adherends and the in-plane normal strain in the adhesive are taken into account. The problem is reduced to a system of differential equations for the adhesive stresses which is solved in closed form. A single lap joint and a stiffened plate under various loading conditions are considered as examples. To verify the basic trend of the solutions obtained from the plate theory a sample problem is solved by using the finite element method and by treating the adherends and the adhesive as elastic continua. The plate theory not only predicts the correct trend for the adhesive stresses but also gives rather surprisingly accurate results.
Slender-Body Theory Based On Approximate Solution of the Transonic Flow Equation
NASA Technical Reports Server (NTRS)
Spreiter, John R.; Alksne, Alberta Y.
1959-01-01
Approximate solution of the nonlinear equations of the small disturbance theory of transonic flow are found for the pressure distribution on pointed slender bodies of revolution for flows with free-stream, Mach number 1, and for flows that are either purely subsonic or purely supersonic. These results are obtained by application of a method based on local linearization that was introduced recently in the analysis of similar problems in two-dimensional flows. The theory is developed for bodies of arbitrary shape, and specific results are given for cone-cylinders and for parabolic-arc bodies at zero angle of attack. All results are compared either with existing theoretical results or with experimental data.
NASA Astrophysics Data System (ADS)
Jiang, Hao; Panagiotopoulos, Athanassios Z.; Economou, Ioannis G.
2016-03-01
Statistical associating fluid theory (SAFT) is used to model CO2 solubilities in single and mixed electrolyte solutions. The proposed SAFT model implements an improved mean spherical approximation in the primitive model to represent the electrostatic interactions between ions, using a parameter K to correct the excess energies ("KMSA" for short). With the KMSA formalism, the proposed model is able to describe accurately mean ionic activity coefficients and liquid densities of electrolyte solutions including Na+, K+, Ca2+, Mg2+, Cl-, Br- and SO42- from 298.15 K to 473.15 K using mostly temperature independent parameters, with sole exception being the volume of anions. CO2 is modeled as a non-associating molecule, and temperature-dependent CO2-H2O and CO2-ion cross interactions are used to obtain CO2 solubilities in H2O and in single ion electrolyte solutions. Without any additional fitting parameters, CO2 solubilities in mixed electrolyte solutions and synthetic brines are predicted, in good agreement with experimental measurements.
Size-dependent error of the density functional theory ionization potential in vacuum and solution
Sosa Vazquez, Xochitl A.; Isborn, Christine M.
2015-12-28
Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potential for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. In vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.
Comparison of theory and experiment for solute transport in highly heterogeneous porous medium
NASA Astrophysics Data System (ADS)
Golfier, Fabrice; Quintard, Michel; Cherblanc, Fabien; Zinn, Brendan A.; Wood, Brian D.
2007-11-01
In this work we compare the recently developed two-region mass transfer theory reported by Ahmadi et al. [A. Ahmadi, M. Quintard, S. Whitaker (1998), Transport in chemically and mechanically heterogeneous porous media, V, two-equation model for solute transport with adsorption, Adv. Water Resour. 1998;22:59-86] with experimental results reported by Zinn et al. [Zinn, B., L. C. Meigs, C. F. Harvey, R. Haggerty, W. J. Peplinski, C. F. Von Schwerin. Experimental visualization of solute transport and mass transfer processes in two-dimensional conductivity fields with connected regions of high conductivity. Environ Sci Technol 2004;38:3916-3926]. We find that the constant mass transfer coefficient predicted by the steady-state closure to the theory, when used with the macroscale transport equation, provides a reasonable prediction of the observed breakthrough curve. However, the use of a constant mass transfer coefficient does not allow good representation of the tailing that is observed in the data. We show that the mass transfer coefficient can be represented in terms of the eigenvalue expansion of a Green's function. For a steady solution to the closure problem, this expansion leads to the effective mass transfer coefficient being defined in terms of the harmonic average of the eigenvalues of the expansion; this is consistent with previous work on this topic. To further investigate the influence of using a single, constant value for the mass transfer coefficient, we examine the solution to the mass transfer problem in terms of a mixed model, where the eigenvalues of one region (the inclusions) are kept, while the second region (the matrix) is treated as a homogenized material. The results from this comparison indicate that the mass transfer coefficient predicted via volume averaging using a quasi-steady closure could potentially be improved upon by development of new methods that retain more of the eigenvalues of the system.
Size-dependent error of the density functional theory ionization potential in vacuum and solution
Sosa Vazquez, Xochitl A.; Isborn, Christine M.
2015-12-22
Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potential for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. As a result, in vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.
Size-dependent error of the density functional theory ionization potential in vacuum and solution
Sosa Vazquez, Xochitl A.; Isborn, Christine M.
2015-12-22
Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potentialmore » for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. As a result, in vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.« less
Regenerative adsorbent heat pump
NASA Technical Reports Server (NTRS)
Jones, Jack A. (Inventor)
1991-01-01
A regenerative adsorbent heat pump process and system is provided which can regenerate a high percentage of the sensible heat of the system and at least a portion of the heat of adsorption. A series of at least four compressors containing an adsorbent is provided. A large amount of heat is transferred from compressor to compressor so that heat is regenerated. The process and system are useful for air conditioning rooms, providing room heat in the winter or for hot water heating throughout the year, and, in general, for pumping heat from a lower temperature to a higher temperature.
Extraction of uranium from seawater using magnetic adsorbents
Yamashita, H.; Fujita, K.; Nakajima, F.; Ozawa, Y.; Murata, T.
1981-01-01
A new process for the extraction of uranium from seawater was developed. In the process, uranium adsorption is effected using powdered magnetic adsorbents; the adsorbents are then separated from seawater using magnetic separation technology. This process is superior to a column method using a granulated hydrous titanium oxide adsorber bed in the following ways: (1) a higher rate of adsorption is realized because smaller particles are used in the uranium adsorption; and (2) blocking, which is inevitable in an adsorber bed, is eliminated. The composite hydrous titanium-iron oxide as a magnetic adsorbent having high uranium adsorption capacity and magnetization can be prepared by adding urea to a mixed solution of titanium sulfate and ferrous sulfate. Adsorption and desoprtion of uranium and the removal of the adsorbent using a small-scale uranium extraction plant (about 15 m/sup 3//d) is reported, and the feasibility of uranium extraction from seawater by this process is demonstrated. 10 figures.
Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; Heinecke, A; Bungartz, H-J; Lederer, H
2014-05-28
Obtaining the eigenvalues and eigenvectors of large matrices is a key problem in electronic structure theory and many other areas of computational science. The computational effort formally scales as O(N(3)) with the size of the investigated problem, N (e.g. the electron count in electronic structure theory), and thus often defines the system size limit that practical calculations cannot overcome. In many cases, more than just a small fraction of the possible eigenvalue/eigenvector pairs is needed, so that iterative solution strategies that focus only on a few eigenvalues become ineffective. Likewise, it is not always desirable or practical to circumvent the eigenvalue solution entirely. We here review some current developments regarding dense eigenvalue solvers and then focus on the Eigenvalue soLvers for Petascale Applications (ELPA) library, which facilitates the efficient algebraic solution of symmetric and Hermitian eigenvalue problems for dense matrices that have real-valued and complex-valued matrix entries, respectively, on parallel computer platforms. ELPA addresses standard as well as generalized eigenvalue problems, relying on the well documented matrix layout of the Scalable Linear Algebra PACKage (ScaLAPACK) library but replacing all actual parallel solution steps with subroutines of its own. For these steps, ELPA significantly outperforms the corresponding ScaLAPACK routines and proprietary libraries that implement the ScaLAPACK interface (e.g. Intel's MKL). The most time-critical step is the reduction of the matrix to tridiagonal form and the corresponding backtransformation of the eigenvectors. ELPA offers both a one-step tridiagonalization (successive Householder transformations) and a two-step transformation that is more efficient especially towards larger matrices and larger numbers of CPU cores. ELPA is based on the MPI standard, with an early hybrid MPI-OpenMPI implementation available as well. Scalability beyond 10,000 CPU cores for problem
Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; Heinecke, A; Bungartz, H-J; Lederer, H
2014-05-28
Obtaining the eigenvalues and eigenvectors of large matrices is a key problem in electronic structure theory and many other areas of computational science. The computational effort formally scales as O(N(3)) with the size of the investigated problem, N (e.g. the electron count in electronic structure theory), and thus often defines the system size limit that practical calculations cannot overcome. In many cases, more than just a small fraction of the possible eigenvalue/eigenvector pairs is needed, so that iterative solution strategies that focus only on a few eigenvalues become ineffective. Likewise, it is not always desirable or practical to circumvent the eigenvalue solution entirely. We here review some current developments regarding dense eigenvalue solvers and then focus on the Eigenvalue soLvers for Petascale Applications (ELPA) library, which facilitates the efficient algebraic solution of symmetric and Hermitian eigenvalue problems for dense matrices that have real-valued and complex-valued matrix entries, respectively, on parallel computer platforms. ELPA addresses standard as well as generalized eigenvalue problems, relying on the well documented matrix layout of the Scalable Linear Algebra PACKage (ScaLAPACK) library but replacing all actual parallel solution steps with subroutines of its own. For these steps, ELPA significantly outperforms the corresponding ScaLAPACK routines and proprietary libraries that implement the ScaLAPACK interface (e.g. Intel's MKL). The most time-critical step is the reduction of the matrix to tridiagonal form and the corresponding backtransformation of the eigenvectors. ELPA offers both a one-step tridiagonalization (successive Householder transformations) and a two-step transformation that is more efficient especially towards larger matrices and larger numbers of CPU cores. ELPA is based on the MPI standard, with an early hybrid MPI-OpenMPI implementation available as well. Scalability beyond 10,000 CPU cores for problem
Adsorbent and adsorbent bed for materials capture and separation processes
Liu, Wei
2011-01-25
A method device and material for performing adsorption wherein a fluid mixture is passed through a channel in a structured adsorbent bed having a solid adsorbent comprised of adsorbent particles having a general diameter less than 100 um, loaded in a porous support matrix defining at least one straight flow channel. The adsorbent bed is configured to allow passage of a fluid through said channel and diffusion of a target material into said adsorbent under a pressure gradient driving force. The targeted molecular species in the fluid mixture diffuses across the porous support retaining layer, contacts the adsorbent, and adsorbs on the adsorbent, while the remaining species in the fluid mixture flows out of the channel.
Polar-solvation classical density-functional theory for electrolyte aqueous solutions near a wall.
Warshavsky, Vadim; Marucho, Marcelo
2016-04-01
A precise description of the structural and dielectric properties of liquid water is critical to understanding the physicochemical properties of solutes in electrolyte solutions. In this article, a mixture of ionic and dipolar hard spheres is considered to account for water crowding and polarization effects on ionic electrical double layers near a uniformly charged hard wall. As a unique feature, solvent hard spheres carrying a dipole at their centers were used to model water molecules at experimentally known concentration, molecule size, and dipolar moment. The equilibrium ionic and dipole density profiles of this electrolyte aqueous model were calculated using a polar-solvation classical density-functional theory (PSCDFT). These profiles were used to calculate the charge density distribution, water polarization, dielectric permittivity function, and mean electric potential profiles as well as differential capacitance, excess adsorptions, and wall-fluid surface tension. These results were compared with those corresponding to the pure dipolar model and unpolar primitive solvent model of electrolyte aqueous solutions to understand the role that water crowding and polarization effects play on the structural and thermodynamic properties of these systems. Overall, PSCDFT predictions are in agreement with available experimental data. PMID:27176352
Action being character: a promising perspective on the solution concept of game theory.
Deng, Kuiying; Chu, Tianguang
2011-05-09
The inconsistency of predictions from solution concepts of conventional game theory with experimental observations is an enduring question. These solution concepts are based on the canonical rationality assumption that people are exclusively self-regarding utility maximizers. In this article, we think this assumption is problematic and, instead, assume that rational economic agents act as if they were maximizing their implicit utilities, which turns out to be a natural extension of the canonical rationality assumption. Implicit utility is defined by a player's character to reflect his personal weighting between cooperative, individualistic, and competitive social value orientations. The player who actually faces an implicit game chooses his strategy based on the common belief about the character distribution for a general player and the self-estimation of his own character, and he is not concerned about which strategies other players will choose and will never feel regret about his decision. It is shown by solving five paradigmatic games, the Dictator game, the Ultimatum game, the Prisoner's Dilemma game, the Public Goods game, and the Battle of the Sexes game, that the framework of implicit game and its corresponding solution concept, implicit equilibrium, based on this alternative assumption have potential for better explaining people's actual behaviors in social decision making situations.
Polar-solvation classical density-functional theory for electrolyte aqueous solutions near a wall
NASA Astrophysics Data System (ADS)
Warshavsky, Vadim; Marucho, Marcelo
2016-04-01
A precise description of the structural and dielectric properties of liquid water is critical to understanding the physicochemical properties of solutes in electrolyte solutions. In this article, a mixture of ionic and dipolar hard spheres is considered to account for water crowding and polarization effects on ionic electrical double layers near a uniformly charged hard wall. As a unique feature, solvent hard spheres carrying a dipole at their centers were used to model water molecules at experimentally known concentration, molecule size, and dipolar moment. The equilibrium ionic and dipole density profiles of this electrolyte aqueous model were calculated using a polar-solvation classical density-functional theory (PSCDFT). These profiles were used to calculate the charge density distribution, water polarization, dielectric permittivity function, and mean electric potential profiles as well as differential capacitance, excess adsorptions, and wall-fluid surface tension. These results were compared with those corresponding to the pure dipolar model and unpolar primitive solvent model of electrolyte aqueous solutions to understand the role that water crowding and polarization effects play on the structural and thermodynamic properties of these systems. Overall, PSCDFT predictions are in agreement with available experimental data.
Action being character: a promising perspective on the solution concept of game theory.
Deng, Kuiying; Chu, Tianguang
2011-01-01
The inconsistency of predictions from solution concepts of conventional game theory with experimental observations is an enduring question. These solution concepts are based on the canonical rationality assumption that people are exclusively self-regarding utility maximizers. In this article, we think this assumption is problematic and, instead, assume that rational economic agents act as if they were maximizing their implicit utilities, which turns out to be a natural extension of the canonical rationality assumption. Implicit utility is defined by a player's character to reflect his personal weighting between cooperative, individualistic, and competitive social value orientations. The player who actually faces an implicit game chooses his strategy based on the common belief about the character distribution for a general player and the self-estimation of his own character, and he is not concerned about which strategies other players will choose and will never feel regret about his decision. It is shown by solving five paradigmatic games, the Dictator game, the Ultimatum game, the Prisoner's Dilemma game, the Public Goods game, and the Battle of the Sexes game, that the framework of implicit game and its corresponding solution concept, implicit equilibrium, based on this alternative assumption have potential for better explaining people's actual behaviors in social decision making situations. PMID:21573055
Action Being Character: A Promising Perspective on the Solution Concept of Game Theory
Deng, Kuiying; Chu, Tianguang
2011-01-01
The inconsistency of predictions from solution concepts of conventional game theory with experimental observations is an enduring question. These solution concepts are based on the canonical rationality assumption that people are exclusively self-regarding utility maximizers. In this article, we think this assumption is problematic and, instead, assume that rational economic agents act as if they were maximizing their implicit utilities, which turns out to be a natural extension of the canonical rationality assumption. Implicit utility is defined by a player's character to reflect his personal weighting between cooperative, individualistic, and competitive social value orientations. The player who actually faces an implicit game chooses his strategy based on the common belief about the character distribution for a general player and the self-estimation of his own character, and he is not concerned about which strategies other players will choose and will never feel regret about his decision. It is shown by solving five paradigmatic games, the Dictator game, the Ultimatum game, the Prisoner's Dilemma game, the Public Goods game, and the Battle of the Sexes game, that the framework of implicit game and its corresponding solution concept, implicit equilibrium, based on this alternative assumption have potential for better explaining people's actual behaviors in social decision making situations. PMID:21573055
Magnesium silicates adsorbents of organic compounds
NASA Astrophysics Data System (ADS)
Ciesielczyk, Filip; Krysztafkiewicz, Andrzej; Jesionowski, Teofil
2007-08-01
Studies were presented on production of highly dispersed magnesium silicate at a pilote scale. The process of silicate adsorbent production involved precipitation reaction using water glass (sodium metasilicate) solution and appropriate magnesium salt, preceded by an appropriate optimization stage. Samples of best physicochemical parameters were in addition modified (in order to introduce to silica surface of several functional groups) using the dry technique and various amounts of 3-isocyanatepropyltrimethoxysilane, 3-thiocyanatepropyltrimethoxysilane, N-phenyl-3-aminopropyltrimethoxysilane. The so prepared samples were subjected to a comprehensive physicochemical analysis. At the terminal stage of studies attempts were made to adsorb phenol from its aqueous solutions on the surface of unmodified and modified magnesium silicates. Particle size distributions were determined using the ZetaSizer Nano ZS apparatus. In order to define adsorptive properties of studied magnesium silicates isotherms of nitrogen adsorption/desorption on their surfaces were established. Efficiency of phenol adsorption was tested employing analysis of post-adsorption solution.
NASA Astrophysics Data System (ADS)
Balakin, Alexander B.; Lemos, José P. S.; Zayats, Alexei E.
2016-04-01
Alternative theories of gravity and their solutions are of considerable importance since, at some fundamental level, the world can reveal new features. Indeed, it is suspected that the gravitational field might be nonminimally coupled to the other fields at scales not yet probed, bringing into the forefront nonminimally coupled theories. In this mode, we consider a nonminimal Einstein-Yang-Mills theory with a cosmological constant. Imposing spherical symmetry and staticity for the spacetime and a magnetic Wu-Yang ansatz for the Yang-Mills field, we find expressions for the solutions of the theory. Further imposing constraints on the nonminimal parameters, we find a family of exact solutions of the theory depending on five parameters—two nonminimal parameters, the cosmological constant, the magnetic charge, and the mass. These solutions represent magnetic monopoles and black holes in magnetic monopoles with de Sitter, Minkowskian, and anti-de Sitter asymptotics, depending on the sign and value of the cosmological constant Λ . We classify completely the family of solutions with respect to the number and the type of horizons and show that the spacetime solutions can have, at most, four horizons. For particular sets of the parameters, these horizons can become double, triple, and quadruple. For instance, for a positive cosmological constant Λ , there is a critical Λc for which the solution admits a quadruple horizon, evocative of the Λc that appears for a given energy density in both the Einstein static and Eddington-Lemaître dynamical universes. As an example of our classification, we analyze solutions in the Drummond-Hathrell nonminimal theory that describe nonminimal black holes. Another application is with a set of regular black holes previously treated.
Elementary solutions of coupled model equations in the kinetic theory of gases
NASA Technical Reports Server (NTRS)
Kriese, J. T.; Siewert, C. E.; Chang, T. S.
1974-01-01
The method of elementary solutions is employed to solve two coupled integrodifferential equations sufficient for determining temperature-density effects in a linearized BGK model in the kinetic theory of gases. Full-range completeness and orthogonality theorems are proved for the developed normal modes and the infinite-medium Green's function is constructed as an illustration of the full-range formalism. The appropriate homogeneous matrix Riemann problem is discussed, and half-range completeness and orthogonality theorems are proved for a certain subset of the normal modes. The required existence and uniqueness theorems relevant to the H matrix, basic to the half-range analysis, are proved, and an accurate and efficient computational method is discussed. The half-space temperature-slip problem is solved analytically, and a highly accurate value of the temperature-slip coefficient is reported.
Influence of particle size on the binding activity of proteins adsorbed onto gold nanoparticles.
Kaur, Kanwarjeet; Forrest, James A
2012-02-01
We used optical extinction spectroscopy to study the structure of proteins adsorbed onto gold nanoparticles of sizes 5-60 nm and their resulting biological binding activity. For these studies, proteins differing in size and shape, with well-characterized and specific interactions-rabbit immunoglobulin G (IgG), goat anti-rabbit IgG (anti-IgG), Staphylococcal protein A, streptavidin, and biotin-were used as model systems. Protein interaction with gold nanoparticles was probed by optical extinction measurements of localized surface plasmon resonance (LSPR) of the gold nanoparticles. Binding of the ligands in solution to protein molecules already immobilized on the surface of gold causes a small but detectable shift in the LSPR peak of the gold nanoparticles. This shift can be used to probe the binding activity of the adsorbed protein. Within the context of Mie theory calculations, the thickness of the adsorbed protein layer as well as its apparent refractive index is shown to depend on the size of the gold nanoparticle. The results suggest that proteins can adopt different orientations that depend on the size of the gold nanospheres. These different orientations, in turn, can result in different levels of biological activity. For example, we find that IgG adsorbed on spheres with diameter ≥20 nm does not bind to protein A. This study illustrates the principle that the size of nanoparticles can strongly influence the binding activity of adsorbed proteins. In addition to the importance of this in cases of direct exposure of proteins to nanoparticles, the results have implications for proteins adsorbed to materials with nanometer scale surface roughness.
Explicit-water theory for the salt-specific effects and Hofmeister series in protein solutions
NASA Astrophysics Data System (ADS)
Kalyuzhnyi, Yuriy V.; Vlachy, Vojko
2016-06-01
Effects of addition of salts on stability of aqueous protein solutions are studied theoretically and the results are compared with experimental data. In our approach, all the interacting species, proteins, ions, and water molecules, are accounted for explicitly. Water molecules are modeled as hard spheres with four off-center attractive square-well sites. These sites serve to bind either another water or to solvate the ions or protein charges. The ions are represented as charged hard spheres, and decorated by attractive sites to allow solvation. Spherical proteins simultaneously possess positive and negative groups, represented by charged hard spheres, attached to the surface of the protein. The attractive square-well sites, mimicking the protein-protein van der Waals interaction, are located on the surface of the protein. To obtain numerical results, we utilized the energy route of Wertheim's associative mean spherical approximation. From measurable properties, we choose to calculate the second virial coefficient B2, which is closely related to the tendency of proteins to aggregate and eventually crystalize. Calculations are in agreement with experimental trends: (i) For low concentration of added salt, the alkali halide salts follow the inverse Hofmeister series. (ii) At higher concentration of added salt, the trend is reversed. (iii) When cations are varied, the salts follow the direct Hofmeister series. (iv) In contrast to the colloidal theories, our approach correctly predicts the non-monotonic behavior of B2 upon addition of salts. (v) With respect to anions, the theory predicts for the B2 values to follow different sequences below and above the iso-ionic point, as also confirmed experimentally. (vi) A semi-quantitative agreement between measured and calculated values for the second virial coefficient, as functions of pH of solution and added salt type and concentration, is obtained.
NASA Astrophysics Data System (ADS)
Lv, N.; Zilles, J.; Nguyen, H.
2008-12-01
Recent increases in antibiotic resistance among pathogenic microorganisms and the accompanying public health concerns result both from the widespread use of antibiotics and from the transfer of antibiotic resistance genes among microorganisms. To understand the transfer of antibiotic resistance genes and identify efficient measures to minimize these transfers, an interdisciplinary approach was used to identify physical and chemical factors that control the fate and biological availability of extracellular DNA. Quartz crystal microbalance with dissipation (QCM-D) was used to study extracellular DNA adsorption and the conformation of the adsorbed DNA on silica and natural organic matter (NOM) surfaces. Solution chemistry was varied systematically to investigate the role of adsorbed DNA conformation on transformation. Gene transfer was assessed under the same conditions using natural transformation of chromosomal DNA into the soil bacteria Azotobacter vinelandii. DNA adsorbed to both silica and NOM surfaces has a more compact and rigid conformation in the presence of Ca2+ compared to Na+. Extracellular DNA adsorbed on silica and NOM surfaces transformed A. vinelandii. The transformation efficiency of adsorbed DNA was up to 4 orders of magnitude lower than that of dissolved DNA. Preliminary results suggest that the presence of Ca2+ in groundwater (e.g. hardness) reduces the availability of adsorbed DNA for transformation.
An innovative zinc oxide-coated zeolite adsorbent for removal of humic acid
Zinc oxide (ZnO)-coated zeolite adsorbents were developed by both nitric acid modification and Zn(NO3)2•6H2O functionalization of zeolite. The developed adsorbents were used for the removal of humic acid (HA) from aqueous solutions. The adsorption capacity of the adsorbents at 21...
Medvedev, Mikhail V.; Loeb, Abraham
2013-05-10
Bubbles in the interstellar medium are produced by astrophysical sources, which continuously or explosively deposit large amounts of energy into the ambient medium. These expanding bubbles can drive shocks in front of them, the dynamics of which is markedly different from the widely used Sedov-von Neumann-Taylor blast wave solution. Here, we present the theory of a bubble-driven shock and show how its properties and evolution are determined by the temporal history of the source energy output, generally referred to as the source luminosity law, L(t). In particular, we find the analytical solutions for a driven shock in two cases: the self-similar scaling law, L{proportional_to}(t/t{sub s} ) {sup p} (with p and t{sub s} being constants) and the finite activity time case, L{proportional_to}(1 - t/t{sub s} ){sup -p}. The latter with p > 0 describes a finite-time-singular behavior, which is relevant to a wide variety of systems with explosive-type energy release. For both luminosity laws, we derived the conditions needed for the driven shock to exist and predict the shock observational signatures. Our results can be relevant to stellar systems with strong winds, merging neutron star/magnetar/black hole systems, and massive stars evolving to supernovae explosions.
Janke, Christopher J.; Dai, Sheng; Oyola, Yatsandra
2016-05-03
A powder-based adsorbent and a related method of manufacture are provided. The powder-based adsorbent includes polymer powder with grafted side chains and an increased surface area per unit weight to increase the adsorption of dissolved metals, for example uranium, from aqueous solutions. A method for forming the powder-based adsorbent includes irradiating polymer powder, grafting with polymerizable reactive monomers, reacting with hydroxylamine, and conditioning with an alkaline solution. Powder-based adsorbents formed according to the present method demonstrated a significantly improved uranium adsorption capacity per unit weight over existing adsorbents.
Janke, Christopher J.; Dai, Sheng; Oyola, Yatsandra
2015-06-02
Foam-based adsorbents and a related method of manufacture are provided. The foam-based adsorbents include polymer foam with grafted side chains and an increased surface area per unit weight to increase the adsorption of dissolved metals, for example uranium, from aqueous solutions. A method for forming the foam-based adsorbents includes irradiating polymer foam, grafting with polymerizable reactive monomers, reacting with hydroxylamine, and conditioning with an alkaline solution. Foam-based adsorbents formed according to the present method demonstrated a significantly improved uranium adsorption capacity per unit weight over existing adsorbents.
Adsorbate-modified Electron Relaxation in Au-Au_2S Nanoshells
NASA Astrophysics Data System (ADS)
Westcott, Sarah; Averitt, Richard; Wolfgang, John; Nordlander, Peter; Halas, Naomi
2001-03-01
Au-Au_2S nanoshells are 50 nm nanoparticles consisting of an Au_2S core encapsulated by a thin (<5 nm) Au shell. Their optical properties are determined by the metallic shell layer, whose inner and outer radii control plasmon frequency and whose thickness determines plasmon linewidth[1]. We studied the time-resolved relaxation of hot electrons in the Au shell, using degenerate pump-probe spectroscopy. The electron relaxation for nanoshells in solution was appreciably slower than relaxation for bulk gold, moreover, adsorbed molecules on the nanoshell surface strongly modify this relaxation. Density functional theory calculations indicate that the molecules providing the strongest modification of relaxation possess the largest induced dipole moments above a metal surface, indicating that the adsorbate-induced perturbation of the nanoshell electron dynamics appears to be primarily electronic in nature. [1] R. D. Averitt, D. Sarkar and N. J. Halas, Phys. Rev. Lett. 78, 4217 (1997).
NASA Astrophysics Data System (ADS)
Chen, Zi; Wu, Yan; Wei, Yuezhou
2014-10-01
1,3-[(2,4-Diethylheptylethoxy)oxy]-2,4-crown-6-Calix[4]arene(Calix[4]arene-R14), used as an extractant of Cs(I) from nitric acid, modified by dodecanol and dodecyl benzenesulfonic acid (DBS), was loaded into the pores of macroporous silica-based polymer support (SiO2-P) particles. To evaluate the stability of the adsorbent, the adsorption data at different temperatures (298-323 K) and γ-ray absorbed doses (10-200 kGy) were analyzed by the Langmuir isotherm. The minimum adsorbed amount was calculated to be 0.121 mmol g-1 at 323 K, approximately 23% reduction compared to 298 K. The maximum adsorbed amount of not-irradiated adsorbent with 0.156 mmol g-1 decreased by 20% than that irradiated in 0.5 M HNO3. The thermodynamic parameters have revealed that this adsorption reaction is an exothermic and spontaneous process. The reduction in 3 M HNO3 was about 45% by the comparison between the before- and after-irradiation. It was found that both the concentrations of HNO3 and DBS have significant influence on the degradation of the adsorbents.
Horizon-less Spherically Symmetric Vacuum-Solutions in a Higgs Scalar-Tensor Theory of Gravity
NASA Astrophysics Data System (ADS)
Bezares-Roder, Nils M.; Nandan, Hemwati; Dehnen, Heinz
2007-10-01
The exact static and spherically symmetric solutions of the vacuum field equations for a Higgs Scalar-Tensor theory (HSTT) are derived in Schwarzschild coordinates. It is shown that in general there exists no Schwarzschild horizon and that the fields are only singular (as naked singularity) at the center (i.e. for the case of a point-particle). However, the Schwarzschild solution as in usual general relativity (GR) is obtained for the vanishing limit of Higgs field excitations.
NASA Technical Reports Server (NTRS)
Bond, V. R.
1979-01-01
A method of integrating the functions defined by Scheifele and Graf (1974), arising in the elimination of time from the arguments of satellite theory using Delaunay elements in the extended phase space, is proposed. By repeated applications of an identity of Stiefel and Scheifele (1971), neglecting certain terms, and assuming a solution in the form of a product of Bessel functions, a solution expanded in the eccentricity is obtained.
Aciktepe, T.; Akdeniz, K.G.; Barut, A.O.; Kalayci, J.
1988-01-01
For the conformally covariant coupled non-linear spinor-scalar field of the sigma-model type the authors show that the non-trivial vacuum instanton solutions have a geometric meaning as constant spinors on the five-dimensional hypercone. The quantized fields around these solutions correspond to the normal modes of the hypercone. A connection is thus established between field theory, particle spectrum of the fields and quantized excitations of a geometry (the hypercone).
NASA Astrophysics Data System (ADS)
Breitenlohner, Peter; Forgács, Peter; Maison, Dieter
2006-02-01
We give a complete classification of all static, spherically symmetric solutions of the SU(2) Einstein-Yang-Mills theory with a positive cosmological constant. Our classification proceeds in two steps. We first extend solutions of the radial field equations to their maximal interval of existence. In a second step we determine the Carter-Penrose diagrams of all 4-dimensional space-times constructible from such radial pieces. Based on numerical studies we sketch a complete phase space picture of all solutions with a regular origin.
The Kirkwood-Buff theory of solutions and the local composition of liquid mixtures.
Shulgin, Ivan L; Ruckenstein, Eli
2006-06-29
The present paper is devoted to the local composition of liquid mixtures calculated in the framework of the Kirkwood-Buff theory of solutions. A new method is suggested to calculate the excess (or deficit) number of various molecules around a selected (central) molecule in binary and multicomponent liquid mixtures in terms of measurable macroscopic thermodynamic quantities, such as the derivatives of the chemical potentials with respect to concentrations, the isothermal compressibility, and the partial molar volumes. This method accounts for an inaccessible volume due to the presence of a central molecule and is applied to binary and ternary mixtures. For the ideal binary mixture it is shown that because of the difference in the volumes of the pure components there is an excess (or deficit) number of different molecules around a central molecule. The excess (or deficit) becomes zero when the components of the ideal binary mixture have the same volume. The new method is also applied to methanol + water and 2-propanol + water mixtures. In the case of the 2-propanol + water mixture, the new method, in contrast to the other ones, indicates that clusters dominated by 2-propanol disappear at high alcohol mole fractions, in agreement with experimental observations. Finally, it is shown that the application of the new procedure to the ternary mixture water/protein/cosolvent at infinite dilution of the protein led to almost the same results as the methods involving a reference state.
Lignin-based microporous materials as selective adsorbents for carbon dioxide separation.
Meng, Qing Bo; Weber, Jens
2014-12-01
Suitable solid adsorbents are demanded for carbon capture and storage (CCS) processes. In this work, a novel microporous polymer is developed by hypercrosslinking of organosolv lignin, which is a renewable resource. Reaction with formaldehyde dimethyl acetal (FDA) via Friedel-Crafts reaction gives microporous networks, with moderate capacity of carbon dioxide but excellent selectivity towards CO2 /N2 mixture as predicted on the basis of ideal adsorption-solution theory (IAST). Pyrolysis of pure organosolv lignin results in microporous carbon powders, while pyrolysis of hypercrosslinked organosolv lignin yields shape-persistent materials with increased CO2 capacity while maintaining very good selectivity.
Jin, Hao; Militzer, Matthias; Elfimov, Ilya
2014-03-07
Substitutional alloying elements significantly affect the recrystallization and austenite-ferrite phase transformation rates in steels. The atomistic mechanisms of their interaction with the interfaces are still largely unexplored. Using density functional theory, we determine the segregation energies between commonly used alloying elements and the Σ5 (013) tilt grain boundary in bcc iron. We find a strong solute-grain boundary interaction for Nb, Mo, and Ti that is consistent with experimental observations of the effects of these alloying elements on delaying recrystallization and the austenite-to-ferrite transformation in low-carbon steels. In addition, we compute the solute-solute interactions as a function of solute pair distance in the grain boundary, which suggest co-segregation for these large solutes at intermediate distances in striking contrast to the bulk.
Shilov, Ignat Yu; Lyashchenko, Andrey K
2015-08-01
The Debye-Hückel theory has been extended to allow for arbitrary concentration dependence of the electrolyte solution static permittivity. The theory follows the lines advanced by Erich Hückel ( Hückel, E. Phys. Z. 1925, 26, 93) but gives rise to more general and lucid results. New theoretical expressions have been obtained for the excess free energy of solution, activity coefficient of water and mean ionic activity coefficient. The thermodynamic functions contain two terms representing interionic interactions and ion-water (solvation) interactions. The theory has been applied to calculate the activity coefficients of components in the aqueous solutions of alkali metal chlorides from LiCl to CsCl at ambient conditions making use of permittivities taken from experimental dielectric relaxation studies. Calculations without parameter adjustment have demonstrated a semiquantitative agreement with experimental data, reproducing both the nonmonotonic concentration dependence of the activity coefficients and the ordering of activity coefficients for the salts with different cations. A good agreement with experimental data is obtained for the aqueous solutions of LiCl in the concentration range up to 10 mol/kg. The nonmonotonic concentration dependence of activity coefficients is explained as a result of a balance between the effect of interionic interactions and the solvation contribution which appears quite naturally in the framework of the Debye-Hückel approach after incorporation of variable permittivity of solution.
NASA Technical Reports Server (NTRS)
Heaslet, Max A; Lomax, Harvard
1950-01-01
Following the introduction of the linearized partial differential equation for nonsteady three-dimensional compressible flow, general methods of solution are given for the two and three-dimensional steady-state and two-dimensional unsteady-state equations. It is also pointed out that, in the absence of thickness effects, linear theory yields solutions consistent with the assumptions made when applied to lifting-surface problems for swept-back plan forms at sonic speeds. The solutions of the particular equations are determined in all cases by means of Green's theorem, and thus depend on the use of Green's equivalent layer of sources, sinks, and doublets. Improper integrals in the supersonic theory are treated by means of Hadamard's "finite part" technique.
Venkatesh, Avinash; Chopra, Nikita; Krupadam, Reddithota J
2014-05-01
Molecularly imprinted polymer adsorbent has been prepared to remove a group of recalcitrant and acutely hazardous (p-type) chemicals from water and wastewaters. The polymer adsorbent exhibited twofold higher adsorption capacity than the commercially used polystyrene divinylbenzene resin (XAD) and powdered activated carbon adsorbents. Higher adsorption capacity of the polymer adsorbent was explained on the basis of high specific surface area formed during molecular imprinting process. Freundlich isotherms drawn showed that the adsorption of p-type chemicals onto polymer adsorbent was kinetically faster than the other reference adsorbents. Matrix effect on adsorption of p-type chemicals was minimal, and also polymer adsorbent was amenable to regeneration by washing with water/methanol (3:1, v/v) solution. The polymer adsorbent was unaltered in its adsorption capacity up to 10 cycles of adsorption and desorption, which will be more desirable in cost reduction of treatment compared with single-time-use activated carbon. PMID:24499987
Development and Testing of Molecular Adsorber Coatings
NASA Technical Reports Server (NTRS)
Abraham, Nithin; Hasegawa, Mark; Straka, Sharon
2012-01-01
The effect of on-orbit molecular contamination has the potential to degrade the performance of spaceflight hardware and diminish the lifetime of the spacecraft. For example, sensitive surfaces, such as optical surfaces, electronics, detectors, and thermal control surfaces, are vulnerable to the damaging effects of contamination from outgassed materials. The current solution to protect these surfaces is through the use of zeolite coated ceramic adsorber pucks. However, these pucks and its additional complex mounting hardware requirements result in several disadvantages, such as size, weight, and cost related concerns, that impact the spacecraft design and the integration and test schedule. As a result, a new innovative molecular adsorber coating was developed as a sprayable alternative to mitigate the risk of on-orbit molecular contamination. In this study, the formulation for molecular adsorber coatings was optimized using various binders, pigment treatment methods, binder to pigment ratios, thicknesses, and spray application techniques. The formulations that passed coating adhesion and vacuum thermal cycling tests were further tested for its adsorptive capacity. Accelerated molecular capacitance tests were performed in an innovatively designed multi-unit system containing idealized contaminant sources. This novel system significantly increased the productivity of the testing phase for the various formulations that were developed. Work performed during the development and testing phases has demonstrated successful application of molecular adsorber coatings onto metallic substrates, as well as, very promising results for the adhesion performance and the molecular capacitance of the coating. Continued testing will assist in the qualification of molecular adsorber coatings for use on future contamination sensitive spaceflight missions.
Consistent superstrings as solutions of the D = 26 bosonic string theory
NASA Astrophysics Data System (ADS)
Casher, A.; Englert, F.; Nicolai, H.; Taormina, A.
1985-11-01
Consistent closed ten-dimensional superstrings, i.e., the two N = 1 heterotic strings and the two N = 2 superstrings, are contained in the 26-dimensional bosonic closed string theory. The latter thus appears as the fundamental string theory.
Gold recovery from low concentrations using nanoporous silica adsorbent
NASA Astrophysics Data System (ADS)
Aledresse, Adil
The development of high capacity adsorbents with uniform porosity denoted 5%MP-HMS (5% Mercaptopropyl-Hexagonal Mesoporous Structure) to extract gold from noncyanide solutions is presented. The preliminary studies from laboratory simulated noncyanide gold solutions show that the adsorption capacities of these materials are among the highest reported. The high adsorption saturation level of these materials, up to 1.9 mmol/g (37% of the adsorbent weight) from gold chloride solutions (potassium tetrachloroaurate) and 2.9 mmol/g (57% of the adsorbent weight) from gold bromide solutions (potassium tetrabromoaurate) at pH = 2, is a noteworthy feature of these materials. This gold loading from [AuC4]- and [AuBr4 ]- solutions corresponds to a relative Au:S molar ratio of 2.5:1 and 3.8:1, respectively. These rates are significantly higher than the usual 1:1 (Au:S) ratio expected for metal ion binding with the material. The additional gold ions loaded have been spontaneously reduced to metallic gold in the mesoporous material. Experimental studies indicated high maximum adsorptions of gold as high as 99.9% recovery. Another promising attribute of these materials is their favourable adsorption kinetics. The MP-HMS reaches equilibrium (saturation) in less than 1 minute of exposure in gold bromide and less than 10 minutes in gold chloride. The MP-HMS materials adsorption is significantly improved by agitation and the adsorption capacity of Au (III) ions increases with the decrease in pH. The recovery of adsorbed gold and the regeneration of spent adsorbent were investigated for MP-HMS adsorbent. The regenerated adsorbent (MP-HMS) maintained its adsorption capacity even after repeated use and all the gold was successfully recovered from the spent adsorbent. For the fist time, a promising adsorbent system has been found that is capable of effectively concentrating gold thiosulphate complexes, whereas conventional carbon-inpulp (CIP) and carbon-in-leach (CIL) systems fail. The
Ruban, V P
2008-12-01
It is demonstrated that a standard coupled-mode theory can successfully describe weakly nonlinear gravity water waves in Bragg resonance with a periodic one-dimensional topography. Analytical solutions for gap solitons provided by this theory are in reasonable agreement with numerical simulations of the exact equations of motion for ideal planar potential free-surface flows, even for strongly nonlinear waves. In numerical experiments, self-localized groups of nearly standing water waves can exist up to hundreds of wave periods. Generalizations of the model to the three-dimensional case are also derived. PMID:19256946
NASA Astrophysics Data System (ADS)
Din, Alif
2016-08-01
The theory of positive-ion collection by a probe immersed in a low-pressure plasma was reviewed and extended by Allen et al. [Proc. Phys. Soc. 70, 297 (1957)]. The numerical computations for cylindrical and spherical probes in a sheath region were presented by F. F. Chen [J. Nucl. Energy C 7, 41 (1965)]. Here, in this paper, the sheath and presheath solutions for a cylindrical probe are matched through a numerical matching procedure to yield "matched" potential profile or "M solution." The solution based on the Bohm criterion approach "B solution" is discussed for this particular problem. The comparison of cylindrical probe characteristics obtained from the correct potential profile (M solution) and the approximated Bohm-criterion approach are different. This raises questions about the correctness of cylindrical probe theories relying only on the Bohm-criterion approach. Also the comparison between theoretical and experimental ion current characteristics shows that in an argon plasma the ions motion towards the probe is almost radial.
NASA Astrophysics Data System (ADS)
Jonsson, Dan; Norman, Patrick; Ågren, Hans; Luo, Yi; Sylvester-Hvid, Kristian O.; Mikkelsen, Kurt V.
1998-10-01
We show that response theory implemented with a self-consistent reaction field theory model is a viable approach to simulate excited state polarizabilities of molecules in solution. The excited state polarizabilities are in this approach given by the double residue of the ground state cubic response functions, accounting for both equilibrium and nonequilibrium contributions to the interaction with the outer medium. The effects of the inertial polarization of the solvent on the polarizabilities of the solutes are shown to strongly depend on the solvent configuration, whether the solvent is in equilibrium or in nonequilibrium with the charge distribution of the investigated compound. The inertial polarization vector in the nonequilibrium solvent configuration represents the equilibrated solvent configuration when solvating the ground state of the solute. This inertial polarization vector is not in equilibrium with any of the excited states and therefore one observes a rather different behavior between nonequilibrium and equilibrium solvent descriptions of the solute. Illustrative calculations are presented for para-, meta-, and ortho-nitroanilines in gas and solution phases. Results have been compared with experimental data where available.
Carbon dioxide pressure swing adsorption process using modified alumina adsorbents
Gaffney, T.R.; Golden, T.C.; Mayorga, S.G.; Brzozowski, J.R.; Taylor, F.W.
1999-06-29
A pressure swing adsorption process for absorbing CO[sub 2] from a gaseous mixture containing CO[sub 2] comprises introducing the gaseous mixture at a first pressure into a reactor containing a modified alumina adsorbent maintained at a temperature ranging from 100 C and 500 C to adsorb CO[sub 2] to provide a CO[sub 2] laden alumina adsorbent and a CO[sub 2] depleted gaseous mixture and contacting the CO[sub 2] laden adsorbent with a weakly adsorbing purge fluid at a second pressure which is lower than the first pressure to desorb CO[sub 2] from the CO[sub 2] laden alumina adsorbent. The modified alumina adsorbent which is formed by depositing a solution having a pH of 3.0 or more onto alumina and heating the alumina to a temperature ranging from 100 C and 600 C, is not degraded by high concentrations of water under process operating conditions. 1 fig.
Carbon dioxide pressure swing adsorption process using modified alumina adsorbents
Gaffney, Thomas Richard; Golden, Timothy Christopher; Mayorga, Steven Gerard; Brzozowski, Jeffrey Richard; Taylor, Fred William
1999-01-01
A pressure swing adsorption process for absorbing CO.sub.2 from a gaseous mixture containing CO.sub.2 comprising introducing the gaseous mixture at a first pressure into a reactor containing a modified alumina adsorbent maintained at a temperature ranging from 100.degree. C. and 500.degree. C. to adsorb CO.sub.2 to provide a CO.sub.2 laden alumina adsorbent and a CO.sub.2 depleted gaseous mixture and contacting the CO.sub.2 laden adsorbent with a weakly adsorbing purge fluid at a second pressure which is lower than the first pressure to desorb CO.sub.2 from the CO.sub.2 laden alumina adsorbent. The modified alumina adsorbent which is formed by depositing a solution having a pH of 3.0 or more onto alumina and heating the alumina to a temperature ranging from 100.degree. C. and 600.degree. C., is not degraded by high concentrations of water under process operating conditions.
NASA Astrophysics Data System (ADS)
Yang, T. T.; Ntone, F.
1981-05-01
Curved wall diffusers designed by using an inverse method of solution of potential flow theory have been shown to be both short and highly efficient. These features make this type of diffuser attractive in thrust ejector applications. In ejectors, however, the flow at the diffuser inlet is nearly a uniform shear flow. This paper presents a method used in examining the flow velocity along the diffuser wall and some of the analytical results for diffusers designed with potential flow theory and receiving a rotational flow. The inlet flow vorticity and the diffuser area ratios prescribed in the inverse solution of the irrotational flow are the parameters of the study. The geometry of a sample ejector using such a diffuser and its estimated thrust augmentation ratio are also presented.
Gauge Theory on Twisted kappa-Minkowski: Old Problems and Possible Solutions
NASA Astrophysics Data System (ADS)
Dimitrijević, Marija; Jonke, Larisa; Pachoł, Anna
2014-06-01
We review the application of twist deformation formalism and the construction of noncommutative gauge theory on κ-Minkowski space-time. We compare two different types of twists: the Abelian and the Jordanian one. In each case we provide the twisted differential calculus and consider {U}(1) gauge theory. Different methods of obtaining a gauge invariant action and related problems are thoroughly discussed.
Spence, R.D.; Godbee, H.W.; Tallent, O.K.; Nestor, C.W. Jr. )
1989-01-01
The analysis of leaching data using analytical solutions based on mass transport theory and empiricism is presented. The waste forms leached to generate the data used in this analysis were prepared with a simulated radioactive waste slurry with traces of potassium ion, manganese ions, carbonate ions, phosphate ions, and sulfate ions solidified with several blends of cementitious materials. Diffusion coefficients were estimated from the results of ANS - 16.1 tests. Data of fraction leached versus time is presented and discussed.
Radiation grafted adsorbents for newly emerging environmental applications
NASA Astrophysics Data System (ADS)
Mahmoud Nasef, Mohamed; Ting, T. M.; Abbasi, Ali; Layeghi-moghaddam, Alireza; Sara Alinezhad, S.; Hashim, Kamaruddin
2016-01-01
Radiation induced grafting (RIG) is acquired to prepare a number of adsorbents for newly emerging environmental applications using a single route involving RIG of glycidymethacrylate (GMA) onto polyethylene-polypropylene (PE-PP) non-woven fabric. The grafted fabric was subjected to one of three functionalization reactions to impart desired ionic characters. This included treatment with (1) N-dimethyl-D-glucamine, (2) triethylamine and (3) triethylamine and alkalisation with KOH. Fourier transform infrared spectroscopy (FTIR) and scanning electron microscope (SEM) were used to study the changes in chemical and physical structures of the obtained fibrous adsorbents. The potential applications of the three adsorbents for removal of boron from solutions, capturing CO2 from CO2/N2 mixtures and catalysing transesterification of triacetin/methanol to methyl acetate (biodiesel) were explored. The obtained fibrous adsorbents provide potential alternatives to granular resins for the investigated applications and require further development.
Adsorption of β-galactosidase on silica and aluminosilicate adsorbents
NASA Astrophysics Data System (ADS)
Atyaksheva, L. F.; Dobryakova, I. V.; Pilipenko, O. S.
2015-03-01
It is shown that adsorption of β-galactosidase of Aspergillus oryzae fungi on mesoporous and biporous silica and aluminosilicate adsorbents and the rate of the process grow along with the diameter of the pores of the adsorbent. It is found that the shape of the adsorption isotherms changes as well, depending on the texture of the adsorbent: the Michaelis constant rises from 0.3 mM for the enzyme in solution to 0.4-0.5 mM for the enzyme on a surface in the hydrolysis of o-nitrophenyl-β-D-galactopyranoside. It is concluded that β-galactosidase displays its maximum activity on the surface of biporous adsorbents.
Bending analysis of a general cross-ply laminate using 3D elasticity solution and layerwise theory
NASA Astrophysics Data System (ADS)
Yazdani Sarvestani, H.; Naghashpour, A.; Heidari-Rarani, M.
2015-12-01
In this study, the analytical solution of interlaminar stresses near the free edges of a general (symmetric and unsymmetric layups) cross-ply composite laminate subjected to pure bending loading is presented based on Reddy's layerwise theory (LWT) for the first time. First, the reduced form of displacement field is obtained for a general cross-ply composite laminate subjected to a bending moment by elasticity theory. Then, first-order shear deformation theory of plates and LWT is utilized to determine the global and local deformation parameters appearing in the displacement fields, respectively. One of the main advantages of the developed solution based on the LWT is exact prediction of interlaminar stresses at the boundary layer regions. To show the accuracy of this solution, three-dimensional elasticity bending problem of a laminated composite is solved for special set of boundary conditions as well. Finally, LWT results are presented for edge-effect problems of several symmetric and unsymmetric cross-ply laminates under the bending moment. The obtained results indicate high stress gradients of interlaminar stresses near the edges of laminates.
Magnetic Control of Solutal Buoyancy-driven Convection. Part 1; Theory and Experiments
NASA Technical Reports Server (NTRS)
Ramachandran, N.; Leslie, F. W.
2003-01-01
Experiments on solutal convection in a paramagnetic fluid were conducted in a strong magnetic field gradient using a dilute solution of Manganese Chloride. The observed flows indicate that the magnetic field can completely counter the settling effects of gravity locally and are consistent with the theoretical predictions presented.
Conformational properties of an adsorbed charged polymer.
Cheng, Chi-Ho; Lai, Pik-Yin
2005-06-01
The behavior of a strongly charged polymer adsorbed on an oppositely charged surface of a low-dielectric constant is formulated by the functional integral method. By separating the translational, conformational, and fluctuational degrees of freedom, the scaling behaviors for both the height of the polymer and the thickness of the diffusion layer are determined. Unlike the results predicted by scaling theory, we identified the continuous crossover from the weak compression to the compression regime. All the analytical results are found to be consistent with Monte Carlo simulations. Finally, an alternative (operational) definition of a charged polymer adsorption is proposed. PMID:16089715
Kerr-Newman-dS/AdS solution and anti-evaporation in higher-order torsion scalar gravity theories
NASA Astrophysics Data System (ADS)
Nashed, Gamal G. L.
2016-03-01
We derive a null tetrad from axially-symmetric vierbein field. The f(T)f(T)-Maxwell field equations with cosmological constant, where T is the scalar torsion, are applied to the null tetrad. An exact non-vacuum solution having three constants of integration is derived which is a solution to the f (T) -Maxwell field equations provided that f(T)=T0f(T)=T0 and fT=df(T)dT=1fT=df(T)dT=1, where T0T0 is a constant. The scalar torsion related to this solution is constant, i.e., T=T0T=T0, and differs from the classical general relativity when f(T)≈T0f(T)≈T0. We study the singularities of this solution using curvature and torsion invariants. We consider a slow rotation and show that the derived solution behaves asymptotically as de Sitter spacetime and display the existence of Nariai spacetime as a background solution. We assume a perturbation of Nariai spacetime till the first order and investigate the behavior of the black hole horizon. Finally, we explain that the anti-evaporation occurs on the classical level in the f (T) gravitational theories.
Oyola, Yatsandra; Vukovic, Sinisa; Dai, Sheng
2016-05-28
Amidoxime-based polymer adsorbents have attracted interest within the last decade due to their high adsorption capacities for uranium and other rare earth metals from seawater. The ocean contains an approximated 4-5 billion tons of uranium and even though amidoxime-based adsorbents have demonstrated the highest uranium adsorption capacities to date, they are still economically impractical because of their limited recyclability. Typically, the adsorbed metals are eluted with a dilute acid solution that not only damages the amidoxime groups (metal adsorption sites), but is also not strong enough to remove the strongly bound vanadium, which decreases the adsorption capacity with each cycle. We resolved this challenge by incorporating Le Chatelier's principle to recycle adsorbents indefinitely. We used a solution with a high concentration of amidoxime-like chelating agents, such as hydroxylamine, to desorb nearly a 100% of adsorbed metals, including vanadium, without damaging the metal adsorption sites and preserving the high adsorption capacity. The method takes advantage of knowing the binding mode between the amidoxime ligand and the metal and mimics it with chelating agents that then in a Le Chatelier's manner removes metals by shifting to a new chemical equilibrium. For this reason the method is applicable to any ligand-metal adsorbent and it will make an impact on other extraction technologies. PMID:27117598
Bagchi, Arjun; Rama, S. Kalyana
2004-11-15
We consider scalar-tensor theories in D-dimensional spacetime, D{>=}4. They consist of a metric and a nonminimally coupled scalar field, with its nonminimal coupling characterized by a function. The probes couple minimally to the metric only. We obtain vacuum solutions--both cosmological and static spherically symmetric ones--and study their properties. We find that, as seen by the probes, there is no singularity in the cosmological solutions for a class of functions which obey certain constraints. It turns out that for the same class of functions, there are static spherically symmetric solutions which exhibit novel properties: e.g., near the 'horizon', the gravitational force as seen by the probe becomes repulsive.
Carbon adsorbents from products of solid fuel processing
Pokonova, Yu.V.; Grabovskii, A.I.
1995-01-10
Total shale phenols (mixture of alkylresorcinols) or their solution in commercial-grade furfural can be used for forming carbon adsorbents with high mechanical strength (up to 97%), high microporosity (up to 0.41 cm{sup 3}{center_dot}cm{sup -3}), and higher sorption capacity. Samples with medium burnout exhibit higher selectivity (than those molded from conventional wood tar) in the recovery of noble metals from multicomponent metal salt solutions. In these parameters they surpass commercial adsorbents as well. Samples with low burnout exhibit high selectivity and separation ability with respect to gas mixtures.
Mimetite Formation from Goethite-Adsorbed Ions.
Kleszczewska-Zębala, Anna; Manecki, Maciej; Bajda, Tomasz; Rakovan, John; Borkiewicz, Olaf J
2016-06-01
Bioavailability of arsenic in contaminated soils and wastes can be reduced to insignificant levels by precipitation of mimetite Pb5(AsO4)3Cl. The objective of this study is to elucidate mechanisms of the reaction between solution containing lead ions and arsenates adsorbed on synthetic goethite (AsO4-goethite), or arsenate ions in the solution and goethite saturated with adsorbed Pb (Pb-goethite). These reactions, in the presence of Cl, result in rapid crystallization of mimetite. Formation of mimetite is faster than desorption of AsO4 but slower than desorption of Pb from the goethite surface. Slow desorption of arsenates from AsO4-goethite results in heterogeneous precipitation and formation of mimetite incrustation on goethite crystals. Desorption of lead from Pb-goethite is at least as fast as diffusion and advection of AsO4 and Cl in suspension allowing for homogeneous crystallization of mimetite in intergranular solution. Therefore, the mechanism of nucleation is primarily driven by the kinetics of constituent supply to the saturation front, rather than by the thermodynamics of nucleation. The products of the reactions are well documented using microscopy methods such as scanning electron microscopy, electron backscattered diffraction, X-ray diffraction, and Fourier transform infrared spectroscopy.
Galama, Titus J; van Kippersluis, Hans
2013-06-01
We explore what health-capital theory has to offer in terms of informing and directing research into health inequality. We argue that economic theory can help in identifying mechanisms through which specific socioeconomic indicators and health interact. Our reading of the literature, and our own work, leads us to conclude that non-degenerate versions of the Grossman model (1972a;b) and its extensions can explain many salient stylized facts on health inequalities. Yet, further development is required in at least two directions. First, a childhood phase needs to be incorporated, in recognition of the importance of childhood endowments and investments in the determination of later-life socioeconomic and health outcomes. Second, a unified theory of joint investment in skill (or human) capital and in health capital could provide a basis for a theory of the relationship between education and health. PMID:24570580
Galama, Titus J.; van Kippersluis, Hans
2013-01-01
We explore what health-capital theory has to offer in terms of informing and directing research into health inequality. We argue that economic theory can help in identifying mechanisms through which specific socioeconomic indicators and health interact. Our reading of the literature, and our own work, leads us to conclude that non-degenerate versions of the Grossman model (1972a;b) and its extensions can explain many salient stylized facts on health inequalities. Yet, further development is required in at least two directions. First, a childhood phase needs to be incorporated, in recognition of the importance of childhood endowments and investments in the determination of later-life socioeconomic and health outcomes. Second, a unified theory of joint investment in skill (or human) capital and in health capital could provide a basis for a theory of the relationship between education and health. PMID:24570580
Vazhappilly, Tijo; Hembree, Robert H; Micha, David A
2016-01-14
A new general computational procedure is presented to obtain photoconductivities starting from atomic structures, combining ab initio electronic energy band states with populations from density matrix theory, and implemented for a specific set of materials based on Si crystalline slabs and their nanostructured surfaces without and with adsorbed Ag clusters. The procedure accounts for charge mobility in semiconductors in photoexcited states, and specifically electron and hole photomobilities at Si(111) surfaces with and without adsorbed Ag clusters using ab initio energy bands and orbitals generated from a generalized gradient functional, however with excited energy levels modified to provide correct bandgaps. Photoexcited state populations for each band and carrier type were generated using steady state solution of a reduced density matrix which includes dissipative medium effects. The present calculations provide photoexcited electronic populations and photoinduced mobilities resulting from applied electric fields and obtained from the change of driven electron energies with their electronic momentum. Extensive results for Si slabs with 8 layers, without and with adsorbed Ag clusters, show that the metal adsorbates lead to substantial increases in the photomobility and photoconductivity of electrons and holes. PMID:26772554
Non-linear multi-plane wave solutions of self-dual Yang-Mills theory
NASA Astrophysics Data System (ADS)
de Vega, H. J.
1988-12-01
New solutions of self-dual Yang-Mills (SDYM) equations are constructed in Minkowski space-time for the gauge group SL(2, ℂ). After proposing a Lorentz covariant formulation of Yang's equations, a set of Ansätze for exact non-linear multiplane wave solutions are proposed. The gauge fields are rational functions of e x·ki ( K {/i 2}=0, 1≦ i≦ N) for these Ansätze. At least, three families of multisoliton type solutions are derived explicitly. Their asymptotic behaviour shows that non-linear waves scatter non-trivially in Minkowski SDYM.
The entropies of adsorbed molecules.
Campbell, Charles T; Sellers, Jason R V
2012-10-31
Adsorbed molecules are involved in many reactions on solid surface that are of great technological importance. As such, there has been tremendous effort worldwide to learn how to predict reaction rates and equilibrium constants for reactions involving adsorbed molecules. Theoretical calculation of both the rate and equilibrium constants for such reactions requires knowing the entropy and enthalpy of the adsorbed molecule. While much effort has been devoted to measuring and calculating the enthalpies of well-defined adsorbates, few measurements of the entropies of adsorbates have been reported. We present here a new way to determine the standard entropies of adsorbed molecules (S(ad)(0)) on single crystal surfaces from temperature programmed desorption data, prove its accuracy by comparison to entropies measured by equilibrium methods, and apply it to published data to extract new entropies. Most importantly, when combined with reported entropies, we find that at high coverage, they linearly track the entropy of the gas-phase molecule at the same temperature (T), such that S(ad)(0)(T) = 0.70 S(gas)(0)(T) - 3.3R (R = the gas constant), with a standard deviation of only 2R over a range of 50R. These entropies, which are ~2/3 of the gas, are huge compared to most theoretical predictions. This result can be extended to reliably predict prefactors in the Arrhenius rate constant for surface reactions involving such species, as proven here for desorption. PMID:23033909
NASA Astrophysics Data System (ADS)
González-López, Jorge; Ruiz-Hernández, Sergio E.; Fernández-González, Ángeles; Jiménez, Amalia; de Leeuw, Nora H.; Grau-Crespo, Ricardo
2015-04-01
The incorporation of cobalt in mixed metal carbonates is a possible route to the immobilization of this toxic element in the environment. However, the thermodynamics of (Ca,Co)CO3 solid solutions are still unclear due to conflicting data from experiment and from the observation of natural ocurrences. Atomistic computer simulations, which allow the evaluation of thermodynamic properties without the interference of unknown kinetic factors, have been increasingly used in recent years for the investigation of the thermodynamics of mixing and impurity incorporation in carbonate. We report here the results of a computer simulation study of the mixing of calcite (CaCO3) and spherocobaltite (CoCO3), using density functional theory calculations. Our simulations suggest that previously proposed thermodynamic models, based only on observed compositions, significantly overestimate the solubility between the two solids and therefore underestimate the extension of the miscibility gap under ambient conditions. The enthalpy of mixing of the disordered solid solution is strongly positive and moderately asymmetric: calcium incorporation in spherocobaltite is more endothermic than cobalt incorporation in calcite. Ordering of the impurities in (0001) layers is energetically favourable with respect to the disordered solid solution at low temperatures and intermediate compositions, but the ordered phase is still unstable to demixing. The solvus and spinodal lines in the phase diagram using a sub-regular solution model has been also calculated, and conclude that many Ca1-xCoxCO3 mineral solid solutions (with observed compositions of up to x=0.027, and above x=0.93) are metastable with respect to phase separation. The strong non-ideality of this solid solution has an important effect on the solid solution / aqueous solution thermodynamic partitioning: the equilibrium level of substitutional impurities in the endmember solids is always low, regardless of the composition of the aqueous
Sakuraba, Shun; Matubayasi, Nobuyuki
2014-08-01
ERmod is a software package to efficiently and approximately compute the solvation free energy using the method of energy representation. Molecular simulation is to be conducted at two condensed-phase systems of the solution of interest and the reference solvent with test-particle insertion of the solute. The subprogram ermod in ERmod then provides a set of energy distribution functions from the simulation trajectories, and another subprogram slvfe determines the solvation free energy from the distribution functions through an approximate functional. This article describes the design and implementation of ERmod, and illustrates its performance in solvent water for two organic solutes and two protein solutes. Actually, the free-energy computation with ERmod is not restricted to the solvation in homogeneous medium such as fluid and polymer and can treat the binding into weakly ordered system with nano-inhomogeneity such as micelle and lipid membrane. ERmod is available on web at http://sourceforge.net/projects/ermod.
A survey of solutions in a gravitational Born-Infeld theory
Chern, Jann-Long Yang, Sze-Guang
2014-03-15
An elliptic equation that arises from a cosmic string model with the action of the Born-Infeld nonlinear electromagnetism, is considered. We classify and establish the uniqueness of radially symmetric solutions.
Free-standing carbon nanotube/graphene hybrid papers as next generation adsorbents.
Dichiara, Anthony B; Sherwood, Tyler J; Benton-Smith, Jared; Wilson, Jonathan C; Weinstein, Steven J; Rogers, Reginald E
2014-06-21
The adsorption of a series of aromatic compounds from aqueous solution onto purified, free-standing single-walled carbon nanotube/graphene nanoplatelet hybrid papers is studied both experimentally and theoretically. Experimental data is obtained via changes in optical absorption spectra of the aqueous solutions and is used to extract all parameters required to implement a semi-empirical mass-transfer model. Agreement between experiment and theory is excellent and data from all compounds can be cast on a universal adsorption curve. Results indicate that the rate of adsorption and long-time capacity of many aromatic compounds on hybrid paper adsorbent significantly exceeds that of activated carbon by at least an order of magnitude. The combination of carbon nanotubes and graphene also promotes on the order of a 25% improvement in adsorption rates and capacities than either component alone. Hybrid nanocomposites show significant promise as adsorption materials used for environmental remediation efforts.
Dynamics in Perturbed Very Dilute Aqueous Solutions: Theory and Experimental Evidence
NASA Astrophysics Data System (ADS)
Yinnon, Tamar A.; Elia, Vittorio
2013-02-01
Perturbed very dilute aqueous solutions are investigated by analyzing their electric conductivity (χ). Foci include titrations and quasi-periodic oscillations of χ spanning several months. The χ data reflect persistent dissipative supramolecular self-organization. This paper's successful consistent explanations of the χ measurements corroborate earlier quantum field theoretical predictions. For example: (1) Permanent polarization results from quantum electro-dynamical interactions mediated auto-ordering of water molecules and molecular aggregates which have electric dipole moments. (2) The aggregates are created by exciting very dilute aqueous solutions, generating long lasting (cold) vortices in crystalline-like-structured super-fluidic domains. These domains are only present when the concentration (C) is lower than a solute dependent transitions concentration (Ctrans). Typically, Ctrans is of the order of 10-4 M or below.
Counterterm method in Lovelock theory and horizonless solutions in dimensionally continued gravity
Dehghani, M.H.; Bostani, N.; Sheykhi, A.
2006-05-15
In this paper we, first, generalize the quasilocal definition of the stress-energy tensor of Einstein gravity to the case of Lovelock gravity, by introducing the tensorial form of surface terms that make the action well-defined. We also introduce the boundary counterterm that removes the divergences of the action and the conserved quantities of the solutions of Lovelock gravity with flat boundary at constant t and r. Second, we obtain the metric of spacetimes generated by brane sources in dimensionally continued gravity through the use of Hamiltonian formalism, and show that these solutions have no curvature singularity and no horizons, but have conic singularity. We show that these asymptotically AdS spacetimes which contain two fundamental constants are complete. Finally we compute the conserved quantities of these solutions through the use of the counterterm method introduced in the first part of the paper.
Tsouris, Costas; Mayes, Richard T.; Janke, Christopher James; Dai, Sheng; Das, S.; Liao, W. -P.; Kuo, Li-Jung; Wood, Jordana; Gill, Gary; Byers, Maggie Flicker; Schneider, Eric
2015-09-30
The Fuel Resources program of the Fuel Cycle Research and Development program of the Office of Nuclear Energy (NE) is focused on identifying and implementing actions to assure that nuclear fuel resources are available in the United States. An immense source of uranium is seawater, which contains an estimated amount of 4.5 billion tonnes of dissolved uranium. This unconventional resource can provide a price cap and ensure centuries of uranium supply for future nuclear energy production. NE initiated a multidisciplinary program with participants from national laboratories, universities, and research institutes to enable technical breakthroughs related to uranium recovery from seawater. The goal is to develop advanced adsorbents to reduce the seawater uranium recovery technology cost and uncertainties. Under this program, Oak Ridge National Laboratory (ORNL) has developed a new amidoxime-based adsorbent of high surface area, which tripled the uranium capacity of leading Japanese adsorbents. Parallel efforts have been focused on the optimization of the physicochemical and operating parameters used during the preparation of the adsorbent for deployment. A set of parameters that need to be optimized are related to the conditioning of the adsorbent with alkali solution, which is necessary prior to adsorbent deployment. Previous work indicated that alkali-conditioning parameters significantly affect the adsorbent performance. Initiated in 2014, this study had as a goal to determine optimal parameters such as base type and concentration, temperature, and duration of conditioning that maximize the uranium adsorption performance of amidoxime functionalized adsorbent, while keeping the cost of uranium production low. After base-treatment at various conditions, samples of adsorbent developed at ORNL were tested in this study with batch simulated seawater solution of 8-ppm uranium concentration, batch seawater spiked with uranium nitrate at 75-100 ppb uranium, and continuous
Theory of Impurity Induced Step Pinning and Recovery in Crystal Growth from Solutions
NASA Astrophysics Data System (ADS)
Ranganathan, Madhav; Weeks, John D.
2013-02-01
We extend the terrace-step-kink model of crystal growth to impure solutions where the impurities act as barriers to step motion. The effects of supersaturation, step curvature, step repulsions, and impurities on step motion are treated in a unified free energy framework. The model reproduces several features seen in experiments on growth of potassium dihydrogen phosphate crystals, wherein a dead zone at low supersaturations and a recovery of crystal growth by motion of large coherent step bunches at larger supersaturations are observed. We identify a key feature of solution growth that leads to these effects.
Theory of impurity induced step pinning and recovery in crystal growth from solutions.
Ranganathan, Madhav; Weeks, John D
2013-02-01
We extend the terrace-step-kink model of crystal growth to impure solutions where the impurities act as barriers to step motion. The effects of supersaturation, step curvature, step repulsions, and impurities on step motion are treated in a unified free energy framework. The model reproduces several features seen in experiments on growth of potassium dihydrogen phosphate crystals, wherein a dead zone at low supersaturations and a recovery of crystal growth by motion of large coherent step bunches at larger supersaturations are observed. We identify a key feature of solution growth that leads to these effects.
Rotary adsorbers for continuous bulk separations
Baker, Frederick S.
2011-11-08
A rotary adsorber for continuous bulk separations is disclosed. The rotary adsorber includes an adsorption zone in fluid communication with an influent adsorption fluid stream, and a desorption zone in fluid communication with a desorption fluid stream. The fluid streams may be gas streams or liquid streams. The rotary adsorber includes one or more adsorption blocks including adsorbent structure(s). The adsorbent structure adsorbs the target species that is to be separated from the influent fluid stream. The apparatus includes a rotary wheel for moving each adsorption block through the adsorption zone and the desorption zone. A desorption circuit passes an electrical current through the adsorbent structure in the desorption zone to desorb the species from the adsorbent structure. The adsorbent structure may include porous activated carbon fibers aligned with their longitudinal axis essentially parallel to the flow direction of the desorption fluid stream. The adsorbent structure may be an inherently electrically-conductive honeycomb structure.
Din, Alif; Kuhn, Siegbert
2014-10-15
The theory of positive-ion collection by a probe immersed in a low-pressure plasma was reviewed and extended by Allen, Boyd, and Reynolds [Proc. Phys. Soc. 70, 297 (1957)]. For a given value of the ion current, the boundary values of the matched “nonneutral” or “sheath” solution V{sup ~}{sub nn}{sup (m)}(r; r{sub m}) were obtained from the “quasineutral” or “presheath” solution V{sup ~}{sub qn}(r) by choosing the small potential and electric-field values corresponding to some large “matching radius” r{sub m}. Here, a straightforward but efficient numerical method is presented for systematically determining an optimal value of the matching radius at which the presheath and sheath solutions are joined to yield the “matched” potential profile. Some suitable initial matching radius r{sub m1} is chosen and the related potential and electric-field values of the quasineutral solution are calculated. Using these as boundary conditions, Poisson's equation is integrated to yield the matched nonneutral solution including the corresponding potential at the probe surface. This procedure is repeated for increasing values r{sub m2}, r{sub m3},…. until the resulting potential at the probe surface becomes practically constant. The corresponding value of r{sub m} is taken as the “optimal” matching radius r{sub mo} at which the presheath and sheath solutions are ultimately joined to yield the “optimal” matched potential profile in the entire plasma-probe transition region. It is also shown that the Bohm criterion is inapplicable in the present problem.
NASA Astrophysics Data System (ADS)
González-López, Jorge; Ruiz-Hernández, Sergio E.; Fernández-González, Ángeles; Jiménez, Amalia; de Leeuw, Nora H.; Grau-Crespo, Ricardo
2014-10-01
The incorporation of cobalt in mixed metal carbonates is a possible route to the immobilisation of this toxic element in the environment. However, the thermodynamics of (Ca,Co)CO3 solid solutions are still unclear due to conflicting data from experiment and from the observation of natural occurrences. We report here the results of a computer simulation study of the mixing of calcite (CaCO3) and spherocobaltite (CoCO3), using density functional theory calculations. Our simulations suggest that previously proposed thermodynamic models, based only on the observed range of compositions, significantly overestimate the solubility between the two solids and therefore underestimate the extension of the miscibility gap under ambient conditions. The enthalpy of mixing of the disordered solid solution is strongly positive and moderately asymmetric: calcium incorporation in spherocobaltite is more endothermic than cobalt incorporation in calcite. Ordering of the impurities in (0001) layers is energetically favourable with respect to the disordered solid solution at low temperatures and intermediate compositions, but the ordered phase is still unstable to demixing. We calculate the solvus and spinodal lines in the phase diagram using a sub-regular solution model, and conclude that many Ca1-xCoxCO3 mineral solid solutions (with observed compositions of up to x = 0.027, and above x = 0.93) are metastable with respect to phase separation. We also calculate solid/aqueous distribution coefficients to evaluate the effect of the strong non-ideality of mixing on the equilibrium with aqueous solution, showing that the thermodynamically-driven incorporation of cobalt in calcite (and of calcium in spherocobaltite) is always very low, regardless of the Co/Ca ratio of the aqueous environment.
Tognetti, Vincent; Morell, Christophe; Ayers, Paul W; Joubert, Laurent; Chermette, Henry
2013-09-14
In this paper, we introduce new local descriptors in the framework of Conceptual Density Functional Theory. They can be considered as an extension of the dual descriptor [Morell et al., J. Phys. Chem. A, 2005, 109, 205]. These indices are particularly suited for the discrimination between electrophilic and nucleophilic sites inside a molecule. They are computed using the densities of the electronic excited states, giving a picture of the polarization of the electron density induced by the approach of a reactant. Links with the linear-response function are discussed, and the first examples of applications are given, highlighting how these new descriptors can be used in practice for reactivity studies. It has been found that this extension of the dual descriptor can handle tricky cases, such as nitrobenzene or isoquinoline, for which Frontier Molecular Orbital Theory fails.
The expectancy-value muddle in the theory of planned behaviour - and some proposed solutions.
French, David P; Hankins, Matthew
2003-02-01
The authors of the Theories of Reasoned Action and Planned Behaviour recommended a method for statistically analysing the relationships between beliefs and the Attitude, Subjective Norm, and Perceived Behavioural Control constructs. This method has been used in the overwhelming majority of studies using these theories. However, there is a growing awareness that this method yields statistically uninterpretable results (Evans, 1991). Despite this, the use of this method is continuing, as is uninformed interpretation of this problematic research literature. This is probably due to the lack of a simple account of where the problem lies, and the large number of alternatives available. This paper therefore summarizes the problem as simply as possible, gives consideration to the conclusions that can be validly drawn from studies that contain this problem, and critically reviews the many alternatives that have been proposed to address this problem. Different techniques are identified as being suitable, according to the purpose of the specific research project.
Ions in solution: Density corrected density functional theory (DC-DFT)
Kim, Min-Cheol; Sim, Eunji; Burke, Kieron
2014-05-14
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes of density functional theory calculations are significantly improved by using densities more accurate than the self-consistent densities. We discuss how to identify such cases, and how DC-DFT applies more generally. To illustrate, we calculate potential energy surfaces of HO·Cl{sup −} and HO·H{sub 2}O complexes using various common approximate functionals, with and without this density correction. Commonly used approximations yield wrongly shaped surfaces and/or incorrect minima when calculated self consistently, while yielding almost identical shapes and minima when density corrected. This improvement is retained even in the presence of implicit solvent.
NASA Astrophysics Data System (ADS)
Hayashi, Tomohiko; Oshima, Hiraku; Harano, Yuichi; Kinoshita, Masahiro
2016-09-01
For neutral hard-sphere solutes, we compare the reduced density profile of water around a solute g(r), solvation free energy μ, energy U, and entropy S under the isochoric condition predicted by the two theories: dielectrically consistent reference interaction site model (DRISM) and angle-dependent integral equation (ADIE) theories. A molecular model for water pertinent to each theory is adopted. The hypernetted-chain (HNC) closure is employed in the ADIE theory, and the HNC and Kovalenko-Hirata (K-H) closures are tested in the DRISM theory. We also calculate g(r), U, S, and μ of the same solute in a hard-sphere solvent whose molecular diameter and number density are set at those of water, in which case the radial-symmetric integral equation (RSIE) theory is employed. The dependences of μ, U, and S on the excluded volume and solvent-accessible surface area are analyzed using the morphometric approach (MA). The results from the ADIE theory are in by far better agreement with those from computer simulations available for g(r), U, and μ. For the DRISM theory, g(r) in the vicinity of the solute is quite high and becomes progressively higher as the solute diameter d U increases. By contrast, for the ADIE theory, it is much lower and becomes further lower as d U increases. Due to unphysically positive U and significantly larger |S|, μ from the DRISM theory becomes too high. It is interesting that μ, U, and S from the K-H closure are worse than those from the HNC closure. Overall, the results from the DRISM theory with a molecular model for water are quite similar to those from the RSIE theory with the hard-sphere solvent. Based on the results of the MA analysis, we comparatively discuss the different theoretical methods for cases where they are applied to studies on the solvation of a protein.
NASA Astrophysics Data System (ADS)
Hayashi, Tomohiko; Oshima, Hiraku; Harano, Yuichi; Kinoshita, Masahiro
2016-09-01
For neutral hard-sphere solutes, we compare the reduced density profile of water around a solute g(r), solvation free energy μ, energy U, and entropy S under the isochoric condition predicted by the two theories: dielectrically consistent reference interaction site model (DRISM) and angle-dependent integral equation (ADIE) theories. A molecular model for water pertinent to each theory is adopted. The hypernetted-chain (HNC) closure is employed in the ADIE theory, and the HNC and Kovalenko–Hirata (K–H) closures are tested in the DRISM theory. We also calculate g(r), U, S, and μ of the same solute in a hard-sphere solvent whose molecular diameter and number density are set at those of water, in which case the radial-symmetric integral equation (RSIE) theory is employed. The dependences of μ, U, and S on the excluded volume and solvent-accessible surface area are analyzed using the morphometric approach (MA). The results from the ADIE theory are in by far better agreement with those from computer simulations available for g(r), U, and μ. For the DRISM theory, g(r) in the vicinity of the solute is quite high and becomes progressively higher as the solute diameter d U increases. By contrast, for the ADIE theory, it is much lower and becomes further lower as d U increases. Due to unphysically positive U and significantly larger |S|, μ from the DRISM theory becomes too high. It is interesting that μ, U, and S from the K–H closure are worse than those from the HNC closure. Overall, the results from the DRISM theory with a molecular model for water are quite similar to those from the RSIE theory with the hard-sphere solvent. Based on the results of the MA analysis, we comparatively discuss the different theoretical methods for cases where they are applied to studies on the solvation of a protein.
Hayashi, Tomohiko; Oshima, Hiraku; Harano, Yuichi; Kinoshita, Masahiro
2016-09-01
For neutral hard-sphere solutes, we compare the reduced density profile of water around a solute g(r), solvation free energy μ, energy U, and entropy S under the isochoric condition predicted by the two theories: dielectrically consistent reference interaction site model (DRISM) and angle-dependent integral equation (ADIE) theories. A molecular model for water pertinent to each theory is adopted. The hypernetted-chain (HNC) closure is employed in the ADIE theory, and the HNC and Kovalenko-Hirata (K-H) closures are tested in the DRISM theory. We also calculate g(r), U, S, and μ of the same solute in a hard-sphere solvent whose molecular diameter and number density are set at those of water, in which case the radial-symmetric integral equation (RSIE) theory is employed. The dependences of μ, U, and S on the excluded volume and solvent-accessible surface area are analyzed using the morphometric approach (MA). The results from the ADIE theory are in by far better agreement with those from computer simulations available for g(r), U, and μ. For the DRISM theory, g(r) in the vicinity of the solute is quite high and becomes progressively higher as the solute diameter d U increases. By contrast, for the ADIE theory, it is much lower and becomes further lower as d U increases. Due to unphysically positive U and significantly larger |S|, μ from the DRISM theory becomes too high. It is interesting that μ, U, and S from the K-H closure are worse than those from the HNC closure. Overall, the results from the DRISM theory with a molecular model for water are quite similar to those from the RSIE theory with the hard-sphere solvent. Based on the results of the MA analysis, we comparatively discuss the different theoretical methods for cases where they are applied to studies on the solvation of a protein.
Ab initio theory of superconductivity in a magnetic field. II. Numerical solution
NASA Astrophysics Data System (ADS)
Linscheid, A.; Sanna, A.; Gross, E. K. U.
2015-07-01
We numerically investigate the spin density functional theory for superconductors (SpinSCDFT) and the approximated exchange-correlation functional, derived and presented in the preceding Paper I [A. Linscheid et al., Phys. Rev. B 92, 024505 (2015), 10.1103/PhysRevB.92.024505]. As a test system, we employ a free-electron gas featuring an exchange splitting, a phononic pairing field, and a Coulomb repulsion. SpinSCDFT results are compared with Sarma, the Bardeen-Cooper-Schrieffer theory, and with an Eliashberg type of approach. We find that the spectrum of the superconducting Kohn-Sham SpinSCDFT system is not in agreement with the true quasiparticle structure. Therefore, starting from the Dyson equation, we derive a scheme that allows to compute the many-body excitations of the superconductor and represents the extension to superconductivity of the G0W0 method in band-structure theory. This superconducting G0W0 method vastly improves the predicted spectra.
Spatially compact solutions and stabilization in Einstein-Yang-Mills-Higgs theories.
Forgács, Péter; Reuillon, Sébastien
2005-08-01
New solutions to the static, spherically symmetric Einstein-Yang-Mills-Higgs equations with the Higgs field in the triplet (doublet) representation are presented. They form continuous families parametrized by alpha = M(W)/M(Pl) [M(W) (M(Pl)) denoting the W boson (the Planck) mass]. The corresponding space-times are regular and have spatially compact sections. A particularly interesting class with the Yang-Mills amplitude being nodeless is exhibited and is shown to be linearly stable with respect to spherically symmetric perturbations. For some solutions with nodes of the Yang-Mills amplitude a new stabilization phenomenon is found, according to which their unstable modes disappear as alpha increases (for the triplet) or decreases (for the doublet).
Spatially Compact Solutions and Stabilization in Einstein-Yang-Mills-Higgs Theories
NASA Astrophysics Data System (ADS)
Forgács, Péter; Reuillon, Sébastien
2005-08-01
New solutions to the static, spherically symmetric Einstein-Yang-Mills-Higgs equations with the Higgs field in the triplet (doublet) representation are presented. They form continuous families parametrized by α=MW/MPl [MW (MPl) denoting the W boson (the Planck) mass]. The corresponding spacetimes are regular and have spatially compact sections. A particularly interesting class with the Yang-Mills amplitude being nodeless is exhibited and is shown to be linearly stable with respect to spherically symmetric perturbations. For some solutions with nodes of the Yang-Mills amplitude a new stabilization phenomenon is found, according to which their unstable modes disappear as α increases (for the triplet) or decreases (for the doublet).
Fletcher, Paul D I; Savory, Luke D; Woods, Freya; Clarke, Andrew; Howe, Andrew M
2015-03-17
With the aim of elucidating the details of enhanced oil recovery by surfactant solution flooding, we have determined the detailed behavior of model systems consisting of a packed column of calcium carbonate particles as the porous rock, n-decane as the trapped oil, and aqueous solutions of the anionic surfactant sodium bis(2-ethylhexyl) sulfosuccinate (AOT). The AOT concentration was varied from zero to above the critical aggregation concentration (cac). The salt content of the aqueous solutions was varied to give systems of widely different, post-cac oil-water interfacial tensions. The systems were characterized in detail by measuring the permeability behavior of the packed columns, the adsorption isotherms of AOT from the water to the oil-water interface and to the water-calcium carbonate interface, and oil-water-calcium carbonate contact angles. Measurements of the percent oil recovery by pumping surfactant solutions into calcium carbonate-packed columns initially filled with oil were analyzed in terms of the characterization results. We show that the measured contact angles as a function of AOT concentration are in reasonable agreement with those calculated from values of the surface energy of the calcium carbonate-air surface plus the measured adsorption isotherms. Surfactant adsorption onto the calcium carbonate-water interface causes depletion of its aqueous-phase concentration, and we derive equations which enable the concentration of nonadsorbed surfactant within the packed column to be estimated from measured parameters. The percent oil recovery as a function of the surfactant concentration is determined solely by the oil-water-calcium carbonate contact angle for nonadsorbed surfactant concentrations less than the cac. For surfactant concentrations greater than the cac, additional oil removal occurs by a combination of solubilization and emulsification plus oil mobilization due to the low oil-water interfacial tension and a pumping pressure increase. PMID
Navier-Stokes and potential theory solutions for ahelicopter fuselage and comparison with experiment
NASA Technical Reports Server (NTRS)
Chaffin, Mark S.; Berry, John D.
1994-01-01
A thin-layer Navier-Stokes code and a panel method code are used to predict the flow over a generic helicopter fuselage. The computational results are compared with pressure data at four experimental conditions. Both methods produce results that agree with the experimental pressure data. However, separation patterns and other viscous flow features from the Navier-Stokes code solution are shown that cannot be easily modeled with the panel method.
Comments on "A Closed-Form Solution to Tensor Voting: Theory and Applications".
Maggiori, Emmanuel; Lotito, Pablo; Manterola, Hugo Luis; del Fresno, Mariana
2014-12-01
We comment on a paper that describes a closed-form formulation to Tensor Voting, a technique to perceptually group clouds of points, usually applied to infer features in images. The authors proved an analytic solution to the technique, a highly relevant contribution considering that the original formulation required numerical integration, a time-consuming task. Their work constitutes the first closed-form expression for the Tensor Voting framework. In this work we first observe that the proposed formulation leads to unexpected results which do not satisfy the constraints for a Tensor Voting output, hence they cannot be interpreted. Given that the closed-form expression is said to be an analytic equivalent solution, unexpected outputs should not be encountered unless there are flaws in the proof. We analyzed the underlying math to find which were the causes of these unexpected results. In this commentary we show that their proposal does not in fact provide a proper analytic solution to Tensor Voting and we indicate the flaws in the proof.
Cao, Siqin; Sheong, Fu Kit; Huang, Xuhui
2015-08-07
Reference interaction site model (RISM) has recently become a popular approach in the study of thermodynamical and structural properties of the solvent around macromolecules. On the other hand, it was widely suggested that there exists water density depletion around large hydrophobic solutes (>1 nm), and this may pose a great challenge to the RISM theory. In this paper, we develop a new analytical theory, the Reference Interaction Site Model with Hydrophobicity induced density Inhomogeneity (RISM-HI), to compute solvent radial distribution function (RDF) around large hydrophobic solute in water as well as its mixture with other polyatomic organic solvents. To achieve this, we have explicitly considered the density inhomogeneity at the solute-solvent interface using the framework of the Yvon-Born-Green hierarchy, and the RISM theory is used to obtain the solute-solvent pair correlation. In order to efficiently solve the relevant equations while maintaining reasonable accuracy, we have also developed a new closure called the D2 closure. With this new theory, the solvent RDFs around a large hydrophobic particle in water and different water-acetonitrile mixtures could be computed, which agree well with the results of the molecular dynamics simulations. Furthermore, we show that our RISM-HI theory can also efficiently compute the solvation free energy of solute with a wide range of hydrophobicity in various water-acetonitrile solvent mixtures with a reasonable accuracy. We anticipate that our theory could be widely applied to compute the thermodynamic and structural properties for the solvation of hydrophobic solute.
SERS and DFT study of p-hydroxybenzoic acid adsorbed on colloidal silver particles.
Chen, Y; Chen, S J; Li, S; Wei, J J
2015-01-01
In this study, normal Raman spectra of p—hydroxybenzoic acid (PHBA) powder and its surface—enhanced Raman scattering (SERS) spectra in silver colloidal solutions were measured under near infrared excitation conditions. In theoretical calculation, two models of PHBA adsorbed on the surfaces of silver nanoparticles were established. The Raman frequencies of these two models using density functional theory (DFT) method were calculated, and compared with the experimental results. It was found that the calculated Raman frequencies were in good agreement with experimental values, which indicates that there are two enhanced mechanism physical (electromagnetic, EM) enhancement and chemical (charge—transfer, CT) enhancement, in silver colloidal solutions regarding SERS effect. Furthermore, from high—quality SERS spectrum of PHBA obtained in silver colloids, we inferred that PHBA molecules in silver colloids adsorb onto the metal surfaces through carboxyl at a perpendicular orientation. The combination of SERS spectra and DFT calculation is thus useful for studies of the adsorption—orientation of a molecule on a metal colloid. PMID:26475382
NASA Astrophysics Data System (ADS)
Ferrando, A.; García-March, M. A.
2016-06-01
We present a novel procedure for solving the Schrödinger equation, which in optics is the paraxial wave equation, with an initial multisingular vortex Gaussian beam. This initial condition has a number of singularities in a plane transversal to propagation embedded in a Gaussian beam. We use scattering modes, which are solutions to the paraxial wave equation that can be combined straightforwardly to express the initial condition and therefore allow the problem to be solved. To construct the scattering modes one needs to obtain a particular set of polynomials, which play an analogous role to Laguerre polynomials for Laguerre-Gaussian modes. We demonstrate here the recurrence relations needed to determine these polynomials. To stress the utility and strength of the method we solve first the problem of an initial Gaussian beam with two positive singularities and a negative one embedded in it. We show that the solution permits one to obtain analytical expressions. These can used to obtain mathematical expressions for meaningful quantities, such as the distance at which the positive and negative singularities merge, closing the loop of a vortex line. Furthermore, we present an example of the calculation of an specific discrete-Gauss state, which is the solution of the diffraction of a Laguerre-Gauss state showing definite angular momentum (that is, a highly charged vortex) by a thin diffractive element showing certain discrete symmetry. We show that this problem is therefore solved in a much simpler way than by using the previous procedure based on the integral Fresnel diffraction method.
A numerical solution of a singular boundary value problem arising in boundary layer theory.
Hu, Jiancheng
2016-01-01
In this paper, a second-order nonlinear singular boundary value problem is presented, which is equivalent to the well-known Falkner-Skan equation. And the one-dimensional third-order boundary value problem on interval [Formula: see text] is equivalently transformed into a second-order boundary value problem on finite interval [Formula: see text]. The finite difference method is utilized to solve the singular boundary value problem, in which the amount of computational effort is significantly less than the other numerical methods. The numerical solutions obtained by the finite difference method are in agreement with those obtained by previous authors. PMID:27026894
Biodegradable metal adsorbent synthesized by graft polymerization onto nonwoven cotton fabric
NASA Astrophysics Data System (ADS)
Sekine, Ayako; Seko, Noriaki; Tamada, Masao; Suzuki, Yoshio
2010-01-01
A fibrous adsorbent for Hg ions was synthesized by radiation-induced emulsion graft polymerization of glycidyl methacrylate (GMA) onto a nonwoven cotton fabric and subsequent chemical modification. The optimal pre-irradiation dose for initiation of the graft polymerization of GMA, which minimized the effects of radiation damage on the mechanical strength of the nonwoven cotton fabric, was found to be 10 kGy. The GMA-grafted nonwoven cotton fabric was subsequently modified with ethylenediamine (EDA) or diethylenetriamine (DETA) to obtain a Hg adsorbent. The resulting amine-type adsorbents were evaluated for batch and continuous adsorption of Hg. In batch adsorption, the distribution coefficients of Hg reached 1.9×10 5 and 1.0×10 5 for EDA- and DETA-type adsorbents, respectively. A column packed with EDA-type adsorbent removed Hg from 1.8 ppm Hg solution at a space velocity of 100 h -1, which corresponds to 16,000 times the volume of the packed adsorbent. The adsorbed Hg on the EDA-type adsorbent could be completely eluted by 1 M HCl solution. A microbial oxidative degradation test revealed that the EDA-type adsorbent is biodegradable.
Liu, Changkun; Bai, Renbi; San Ly, Quan
2008-03-01
The selective removal of copper and lead ions from aqueous solutions by diethylenetriamine (DETA)-functionalized polymeric adsorbent was investigated. The adsorbent was prepared by amination of the micro-beads synthesized from glycidyl methacrylate and trimethylolpropane trimethacrylate co-polymerization (denoted as P-DETA). In the single metal species system (only copper or lead ions present), P-DETA was found to adsorb copper ions or lead ions significantly (with a slightly higher adsorption uptake capacity for lead ions than copper ions). However, P-DETA displayed an excellent selectivity in the adsorption of copper ions over lead ions in the binary metal species system (with both copper and lead ions present). It was also found that initially (or previously) adsorbed lead ions on P-DETA were displaced, even completely, by subsequently adsorbed copper ions from the solution but the case was not vice versa. The greater electronegativity of copper ions than lead ions was identified as the major factor that caused P-DETA to selectively adsorb copper ions over lead ions during competitive adsorption in the binary metal species system. It was speculated that the displacement of already adsorbed lead ions on P-DETA by subsequently adsorbed copper ions was through an adjacent attachment and repulsion mechanism. P-DETA has been shown to have the potential to be used as an effective adsorbent for the removal as well as selective recovery of heavy metal ions in water or wastewater treatment.
Inverse scattering solutions by a sinc basis, multiple source, moment method--Part I: Theory.
Johnson, S A; Tracy, M L
1983-10-01
A new method for solving the inverse scattering problem for the scalar, inhomogeneous, exact, Helmholtz wave equation is presented. No perturbation approximations are used and the method is applicable even for many cases where weak to moderate attenuation and moderate to strong refraction of incident fields occur. The ill-posed nature of the inverse scattering problem for a single monochromatic source is known. However, the use of multiple sources, the collection of redundant (i.e., overdetermined) data, and the constraining of the fields and complex refractive index to be spatially band limited constitutes a new problem. The cases we have tested by computer simulation indicate that the new problem is well posed, a unique solution, and is stable with noisy data. The method is an application of the well-known method of moments with sinc basis and delta testing functions to discretize the problem. The inverse scattering solution may be obtained by solving the resulting set of simultaneous, quadratic, multivariate equations. Several algorithms for solving these equations are given. PMID:6686901
Khosravi, Iman; Yazdanbakhsh, Mohammad; Eftekhar, Melika; Haddadi, Zohreh
2013-06-01
Highlights: ► Fabrication of nano Delafossite LiCo{sub 0.5}Fe{sub 0.5}O{sub 2} by sol–gel method. ► Kinetic study of the adsorption properties. ► Removal of reactive blue 5 (RB5) as a reactive dye by the prepared new nanocatalyst. - Abstract: In this paper, nanoparticles of delafossite-type LiCo{sub 0.5}Fe{sub 0.5}O{sub 2} were prepared by sol–gel method in the presence of maleic acid as a chelating agent. The nanoparticles were characterized using differential thermal analysis, X-ray powder diffraction, Fourier infrared spectroscopy, transmission electron microscope, scanning electron microscopy and scanning tunneling microscopy. The nanoparticles showed the excellent adsorption properties towards reactive dye, reactive blue 5 (RB5). The adsorption studies were carried out at different pH values, various adsorbent dosages and contact time in a batch experiments. The kinetic studies indicate that the removal process obeys the second-order kinetic equation. Also, the isotherm evaluations reveal that the adsorption of RB5 by the nanoparticles follows the Freundlich model.
Activation volumes of enzymes adsorbed on silica particles.
Schuabb, Vitor; Czeslik, Claus
2014-12-30
The immobilization of enzymes on carrier particles is useful in many biotechnological processes. In this way, enzymes can be separated from the reaction solution by filtering and can be reused in several cycles. On the other hand, there is a series of examples of free enzymes in solution that can be activated by the application of pressure. Thus, a potential loss of enzymatic activity upon immobilization on carrier particles might be compensated by pressure. In this study, we have determined the activation volumes of two enzymes, α-chymotrypsin (α-CT) and horseradish peroxidase (HRP), when they are adsorbed on silica particles and free in solution. The experiments have been carried out using fluorescence assays under pressures up to 2000 bar. In all cases, activation volumes were found to depend on the applied pressure, suggesting different compressions of the enzyme-substrate complex and the transition state. The volume profiles of free and adsorbed HRP are similar. For α-CT, larger activation volumes are found in the adsorbed state. However, up to about 500 bar, the enzymatic reaction of α-CT, which is adsorbed on silica particles, is characterized by a negative activation volume. This observation suggests that application of pressure might indeed be useful to enhance the activity of enzymes on carrier particles.
Cho Abelian decomposition to the exact A-M-A solutions of the SU(2) Yang-Mills-Higgs theory
NASA Astrophysics Data System (ADS)
Wong, Khai-Ming; Teh, Rosy; Tie, Timothy
2015-04-01
We consider Cho Abelian decomposition to the exact A-M-A configurations in the SU(2) Yang-Mills-Higgs theory. The non-Abelian Yang-Mills gauge potential is decomposed into the restricted and the valence part. With the decomposition, the complete Abelian picture that draws to the various monopoles configurations can be seen clearly. The singularities for the two accompanying antimonopoles and the vortex ring are removed by the corresponding valence potential. However the singularity of the composite monopole at the origin is not removed, but strengthened. Hence the composite monopole is a different kind of monopole entity. Elsewhere, the plane singularity in the solution is not readily be removed by the valence potential. On the other hand, we also solve the decomposed equations to study the solutions that lead to the spatial infinity boundary conditions of the various numerical monopoles configurations. The decomposed equations are also solved in the near-origin region for exact solutions and their properties such as the magnetic field are plotted, which confirms the correspondence with their properties at the near infinity region.
Roberts, C.B.; Zhang, J.; Chateauneuf, J.E.; Brennecke, J.F.
1995-06-21
The absolute reactivity of triplet benzophenone ({sup 3}BP) and benzyl free radical (PhCH{sub 2}) toward molecular oxygen (O{sub 2}) in supercritical CO{sub 2} and CHF{sub 3} has been measured by laser flash photolysis (LFP). The transient reactants may be considered to be infinitely dilute solutes reacting with a gaseous cosolvent in a supercritical fluid mixture. Both reactants were found to undergo kinetically controlled reactivity with O{sub 2} and the measured bimolecular rate constants (k{sub hi}) were found to decrease with a decrease in solvent density at reduced pressures between 1.0 and 2.5. These results are consistent with solute reactivity with a `nonattractive` cosolvent. The results are compared with those previously obtained for the reaction of {sup 3}BP with an `attractive` cosolvent, 1,4-cyclohexadiene, in supercritical CO{sub 2} and CHF{sub 3}, in which enhanced {sup 3}BP reactivity was observed due to preferential cosolvent/solute solvation. Integral equation theory has also been applied to model these ternary systems, and the results indicate how the strengths of local solvation forces can influence kinetically controlled reactions in supercritical fluids. 36 refs., 8 figs., 3 tabs.
Solution of the one-dimensional consolidation theory equation with a pseudospectral method
Sepulveda, N.; ,
1991-01-01
The one-dimensional consolidation theory equation is solved for an aquifer system using a pseudospectral method. The spatial derivatives are computed using Fast Fourier Transforms and the time derivative is solved using a fourth-order Runge-Kutta scheme. The computer model calculates compaction based on the void ratio changes accumulated during the simulated periods of time. Compactions and expansions resulting from groundwater withdrawals and recharges are simulated for two observation wells in Santa Clara Valley and two in San Joaquin Valley, California. Field data previously published are used to obtain mean values for the soil grain density and the compression index and to generate depth-dependent profiles for hydraulic conductivity and initial void ratio. The water-level plots for the wells studied were digitized and used to obtain the time dependent profiles of effective stress.
NASA Technical Reports Server (NTRS)
Wang, Zhengzhi; Ulrich, Roger K.; Coroniti, Ferdinand V.
1995-01-01
The normal dispersion analysis for linear adiabatic wave propagation in stratified atmospheres adopts a real frequency and solves for the complex vertical wavenumber. We show that an exponentially stratified atmosphere does not have any spatially bounded normal modes for real frequencies. The usual treatment involves a representation where the imaginary part of the vertical wavenumber yields a rho(sup -1/2) dependence of the velocity amplitude which diverges as the absolute value of z approaches infinity. This solution includes a cutoff frequency below which acoustic modes cannot propagate. The standard dispersion analysis is a local representation of the wave behavior in both space and time but which is assumed to represent the motion throughout - infinity is less than t is less than infinity and 0 is less than infinity. However, any solution which has a purely sinusoidal time dependence extends through this full domain and is divergent due to the rho(sup -1/2) dependence. We show that a proper description is in terms of a near field of a boundary piston which is driven arbitrarily as a function of space and time. The atmosphere which responds to this piston is a semi-infinite layer which has an initially constant sound speed but which has the usual gravitational stratification. In a restricted domain of space and time above this boundary, the wavelike behavior of the medium may be described by frequencies and vertical wavenumbers which are both complex. When both parameters are allowed to have imaginary components, a new range of solutions is found for which there is virtually no cutoff frequency. We show that vertical energy propagation can take place through the solar atmosphere as a result of oscillations below the nominal cutoff frequency. Previously, the largest amplitude oscillations which generally have low frequencies were dropped from the calculation of energy flux becuase their frequencies are below the cutoff frequency. This new family of near
Technetium recovery from high alkaline solution
Nash, Charles A.
2016-07-12
Disclosed are methods for recovering technetium from a highly alkaline solution. The highly alkaline solution can be a liquid waste solution from a nuclear waste processing system. Methods can include combining the solution with a reductant capable of reducing technetium at the high pH of the solution and adding to or forming in the solution an adsorbent capable of adsorbing the precipitated technetium at the high pH of the solution.
Interfacial wave theory of dendrite growth - Global mode solution and quantum condition
NASA Technical Reports Server (NTRS)
Xu, Jian-Jun
1990-01-01
The signal feedback process at the edge of the dendrite tip is investigated, and the global instability mechanism of the system is derived. A mechanism is developed to describe a discrete set of unstable global modes for the system. Called WEASR, the method considers the wave emission at the turning point and signal reflections between the turning point and the front edge of the tip. It is shown that the method can obtain the asymptotic solutions for the unstable global modes and the quantum condition for the corresponding eigenvalues. A turning point called the pattern formation condition is shown to be crucial in the formation of dendritic structure and the choice of the final tip velocity. The wave emission process is outlined, and the importance of a signal feedback process at the edge of the dendrite tip is demonstrated. Parameters such as stability and surface tension can be analyzed in terms of their effects on WEASR modes.
Nitric oxide releasing material adsorbs more fibrinogen.
Lantvit, Sarah M; Barrett, Brittany J; Reynolds, Melissa M
2013-11-01
One mechanism of the failure of blood-contacting devices is clotting. Nitric oxide (NO) releasing materials are seen as a viable solution to the mediation of surface clotting by preventing platelet activation; however, NO's involvement in preventing clot formation extends beyond controlling platelet function. In this study, we evaluate NO's effect on factor XII (fibrinogen) adsorption and activation, which causes the initiation of the intrinsic arm of the coagulation cascade. This is done by utilizing a model plasticized poly(vinyl) chloride (PVC), N-diazeniumdiolate system and looking at the adsorption of fibrinogen, an important clotting protein, to these surfaces. The materials have been prepared in such a way to eliminate changes in surface properties between the control (plasticized PVC) and composite (NO-releasing) materials. This allows us to isolate NO release and determine the effect on the adsorption of fibrinogen, to the material surface. Surprisingly, it was found that an NO releasing material with a surface flux of 17.4 ± 0.5 × 10(-10) mol NO cm(-2) min(-1) showed a significant increase in the amount of fibrinogen adsorbed to the material surface compared to one with a flux of 13.0 ± 1.6 × 10(-10) mol NO cm(-2) min(-1) and the control (2334 ± 496, 226 ± 99, and 103 ±31% fibrinogen adsorbed of control, respectively). This study suggests that NO's role in controlling clotting is extended beyond platelet activation. PMID:23554300
Self-consistent theory of the long-range order in solid solutions
NASA Astrophysics Data System (ADS)
Olemskoi, Alexander
2005-02-01
On the basis of the assumption that atoms play a role of effective Fermions at lattice distribution, the study of the long-range ordering is shown to be reduced to self-consistent consideration of single and collective excitations being relevant to the space distribution of atoms and Fourier transform of such distribution, respectively. A diagram method advanced allows to elaborate complete thermodynamic picture of the long-range ordering of the arbitrary compositional solid solution. The long-range order parameter is found for different chemical potentials of the components to obtain a scope of ordering solid solutions according to relation between degree of the chemical affinity of the components and mixing energy. The boundary composition of the ordering phase ABn is determined as a function of the chemical potentials of the components and concentrations of impurities and defects. Temperature-compositional dependencies of the order parameter and the sublattice difference of the chemical potentials are determined explicitly. Polarization effects and passing out of the compositional domain 0.318
Adsorption of lead ions on composite biopolymer adsorbent
Seki, Hideshi; Suzuki, Akira
1996-04-01
A fundamental study about the application of biopolymers to the recovery of lead from dilute solution was carried out. A membranous composite biopolymer adsorbent containing two kind of biopolymers, alginic acid (AA) and humic acid (HA), was prepared. HA, which has high solubility in water, was almost completely immobilized in the adsorbent by a combination of calcium alginate gel and activated carbon powder. A general model for complexation between divalent metal ions and acidic sites on biopolymers was applied to explain the adsorption mechanism of lead on the adsorbent (HA-M). The results showed that the complexation constants and the complexation capacities of lead-AA and lead-HA systems were scarcely influenced by immobilization.
NASA Astrophysics Data System (ADS)
Yuan, Ke; Ewing, Rodney C.; Becker, Udo
2015-03-01
HfO2 is a neutron absorber and has been mechanically mixed with UO2 in nuclear fuel in order to control the core power distribution. During nuclear fission, the temperature at the center of the fuel pellet can reach above 1300 K, where hafnium may substitute uranium and form the binary solid solution of UO2-HfO2. UO2 adopts the cubic fluorite structure, but HfO2 can occur in monoclinic, tetragonal, and cubic structures. The distribution of Hf and U ions in the UO2-HfO2 binary and its atomic structure influence the thermal conductivity and melting point of the fuel. However, experimental data on the UO2-HfO2 binary are limited. Therefore, the enthalpies of mixing of the UO2-HfO2 binary with three different structures were calculated in this study using density functional theory and subsequent Monte Carlo simulations. The free energy of mixing was obtained from thermodynamic integration of the enthalpy of mixing over temperature. From the ΔG of mixing, a phase diagram of the binary was obtained. The calculated UO2-HfO2 binary forms extensive solid solution across the entire compositional range, but there are a variety of possible exsolution phenomena associated with the different HfO2 polymorphs. As the structure of the HfO2 end member adopts lower symmetry and becomes less similar to cubic UO2, the miscibility gap of the phase diagram expands, accompanied by an increase in cell volume by 7-10% as the structure transforms from cubic to monoclinic. Close to the UO2 end member, which is relevant to the nuclear fuel, the isometric uranium-rich solid solutions exsolve as the fuel cools, and there is a tendency to form the monoclinic hafnium-rich phase in the matrix of the isometric, uranium-rich solid solution phase.
NASA Astrophysics Data System (ADS)
Godtliebsen, Ian H.; Hansen, Mads Bøttger; Christiansen, Ove
2015-01-01
We show how the eigenvalue equations of vibrational coupled cluster response theory can be solved using a subspace projection method with Davidson update, where basis vectors are stacked tensors decomposed into canonical (CP, Candecomp/Parafac) form. In each update step, new vectors are first orthogonalized to old vectors, followed by a tensor decomposition to a prescribed threshold TCP. The algorithm can provide excitation energies and eigenvectors of similar accuracy as a full vector approach and with only a very modest increase in the number of vectors required for convergence. The algorithm is illustrated with sample calculations for formaldehyde, 1,2,5-thiadiazole, and water. Analysis of the formaldehyde and thiadiazole calculations illustrate a number of interesting features of the algorithm. For example, the tensor decomposition threshold is optimally put to rather loose values, such as TCP = 10-2. With such thresholds for the tensor decompositions, the original eigenvalue equations can still be solved accurately. It is thus possible to directly calculate vibrational wave functions in tensor decomposed format.
Trends in adsorbate induced core level shifts
NASA Astrophysics Data System (ADS)
Nilsson, Viktor; Van den Bossche, Maxime; Hellman, Anders; Grönbeck, Henrik
2015-10-01
Photoelectron core level spectroscopy is commonly used to monitor atomic and molecular adsorption on metal surfaces. As changes in the electron binding energies are convoluted measures with different origins, calculations are often used to facilitate the decoding of experimental signatures. The interpretation could in this sense benefit from knowledge on trends in surface core level shifts for different metals and adsorbates. Here, density functional theory calculations have been used to systematically evaluate core level shifts for (111) and (100) surfaces of 3d, 4d, and 5d transition metals upon CO, H, O and S adsorption. The results reveal trends and several non-intuitive cases. Moreover, the difficulties correlating core level shifts with charging and d-band shifts are underlined.
Understanding Regeneration of Arsenate-Loaded Ferric Hydroxide-Based Adsorbents
Chaudhary, Binod Kumar; Farrell, James
2015-01-01
Abstract Adsorbents comprising ferric hydroxide loaded on a variety of support materials are commonly used to remove arsenic from potable water. Although several studies have investigated the effects of support properties on arsenic adsorption, there have been no investigations of their effects on adsorbent regeneration. Furthermore, the effect of regenerant solution composition and the kinetics of regeneration have not been investigated. This research investigated the effects of adsorbent and regenerant solution properties on the kinetics and efficiency of regeneration of arsenate-loaded ferric hydroxide-based adsorbents. Solutions containing only 0.10–5.0 M NaOH or 0.10–1.0 M NaCl, as well as solutions containing both compounds, were used as regenerants. On all media, >99% of arsenate was adsorbed through complexation with ferric hydroxide. Arsenate recovery was controlled by both equilibrium and kinetic limitations. Adsorbents containing support material with weak base anion-exchange functionality or no anion-exchange functionality could be regenerated with NaOH solutions alone. Regeneration of media containing strong base anion (SBA)-exchange functionality was greatly enhanced by addition of 0.10 M NaCl to the NaOH regenerant solutions. Adsorbed silica had a significant effect on NaOH regeneration of media containing type I SBA-exchange functionality, but on other media, adsorbed silica had little impact on regeneration. On all media, 5–25% of arsenate was resistant to desorption in 1.0 M NaOH solutions. However, the use of 2.5–5.0 M NaOH solutions significantly reduced the desorption-resistant fraction. PMID:25873779
Tegze, György; Pusztai, Tamás; Tóth, Gyula; Gránásy, László; Svandal, Atle; Buanes, Trygve; Kuznetsova, Tatyana; Kvamme, Bjorn
2006-06-21
A phase field theory with model parameters evaluated from atomistic simulations/experiments is applied to predict the nucleation and growth rates of solid CO(2) hydrate in aqueous solutions under conditions typical to underwater natural gas hydrate reservoirs. It is shown that under practical conditions a homogeneous nucleation of the hydrate phase can be ruled out. The growth rate of CO(2) hydrate dendrites has been determined from phase field simulations as a function of composition while using a physical interface thickness (0.85+/-0.07 nm) evaluated from molecular dynamics simulations. The growth rate extrapolated to realistic supersaturations is about three orders of magnitude larger than the respective experimental observation. A possible origin of the discrepancy is discussed. It is suggested that a kinetic barrier reflecting the difficulties in building the complex crystal structure is the most probable source of the deviations.
NASA Technical Reports Server (NTRS)
Barlow, Douglas A.; Baird, James K.; Su, Ching-Hua
2003-01-01
More than 75 years ago, von Weimarn summarized his observations of the dependence of the average crystal size on the initial relative concentration supersaturation prevailing in a solution from which crystals were growing. Since then, his empirically derived rules have become part of the lore of crystal growth. The first of these rules asserts that the average crystal size measured at the end of a crystallization increases as the initial value of the relative supersaturation decreases. The second rule states that for a given crystallization time, the average crystal size passes through a maximum as a function of the initial relative supersaturation. Using a theory of nucleation and growth due to Buyevich and Mansurov, we calculate the average crystal size as a function of the initial relative supersaturation. We confirm the von Weimarn rules for the case where the nucleation rate is proportional to the third power or higher of the relative supersaturation.
NASA Astrophysics Data System (ADS)
Dell, Zachary E.; Schweizer, Kenneth S.
A unified, microscopic, theoretical understanding of polymer dynamics in concentrated liquids from segmental to macromolecular scales remains an open problem. We have formulated a statistical mechanical theory for this problem that explicitly accounts for intra- and inter-molecular forces at the Kuhn segment level. The theory is self-consistently closed at the level of a matrix of dynamical second moments of a tagged chain. Two distinct regimes of isotropic transient localization are predicted. In semidilute solutions, weak localization is predicted on a mesoscopic length scale between segment and chain scales which is a power law function of the invariant packing length. This is consistent with the breakdown of Rouse dynamics and the emergence of entanglements. The chain structural correlations in the dynamically arrested state are also computed. In dense melts, strong localization is predicted on a scale much smaller than the segment size which is weakly dependent on chain connectivity and signals the onset of glassy dynamics. Predictions of the dynamic plateau shear modulus are consistent with the known features of emergent rubbery and glassy elasticity. Generalizations to treat the effects of chemical crosslinking and physical bond formation in polymer gels are possible.
Comments on the symmetry of AdS6 solutions in string/M-theory and Killing spinor equations
NASA Astrophysics Data System (ADS)
Kim, Hyojoong; Kim, Nakwoo
2016-09-01
It was recently pointed out in [1] that AdS6 solutions in IIB theory enjoy an extended symmetry structure and the consistent truncation to D = 4 internal space leads to a nonlinear sigma model with target SL (3 , R) / SO (2 , 1). We continue to study the purely bosonic D = 4 effective action, and elucidate how the addition of scalar potential term still allows Killing spinor equations in the absence of gauge fields. In particular, the potential turns out to be a single diagonal component of the coset representative. Furthermore, we perform a general analysis of the integrability conditions of Killing spinor equations and establish that the effective action can be in fact generalized to arbitrary sizes and signatures, e.g. with target SL (n , R) / SO (p , n - p) and the scalar potential expressible by a single diagonal component of the coset representative. We also comment on a similar construction and its generalizations of effective D = 5 purely bosonic non-linear sigma model action related to AdS6 in M-theory.
Zimmerman, Marc A; Stewart, Sarah E; Morrel-Samuels, Susan; Franzen, Susan; Reischl, Thomas M
2011-05-01
This article describes the development and evaluation of an after-school curriculum designed to prepare adolescents to prevent violence through community change. This curriculum, part of the Youth Empowerment Solutions for Peaceful Communities (YES) program, is guided by empowerment and ecological theories within a positive youth development context. YES is designed to enhance the capacity of adolescents and adults to work together to plan and implement community change projects. The youth curriculum is organized around six themed units: (a) Youth as Leaders, (b) Learning about Our Community, (c) Improving Our Community, (d) Building Intergenerational Partnerships, (e) Planning for Change, and (f) Action and Reflection. The curriculum was developed through an iterative process. Initially, program staff members documented their activities with youth. These outlines were formalized as curriculum sessions. Each session was reviewed by the program and research staff and revised based on underlying theory and practical application. The curriculum process evaluation includes staff and youth feedback. This theoretically based, field-tested curriculum is designed to be easily adapted and implemented in a diverse range of communities.
Complexation of trace metals by adsorbed natural organic matter
Davis, J.A.
1984-01-01
The adsorption behavior and solution speciation of Cu(II) and Cd(II) were studied in model systems containing colloidal alumina particles and dissolved natural organic matter. At equilibrium a significant fraction of the alumina surface was covered by adsorbed organic matter. Cu(II) was partitioned primarily between the surface-bound organic matter and dissolved Cu-organic complexes in the aqueous phase. Complexation of Cu2+ with the functional groups of adsorbed organic matter was stronger than complexation with uncovered alumina surface hydroxyls. It is shown that the complexation of Cu(II) by adsorbed organic matter can be described by an apparent stability constant approximately equal to the value found for solution phase equilibria. In contrast, Cd(II) adsorption was not significantly affected by the presence of organic matter at the surface, due to weak complex formation with the organic ligands. The results demonstrate that general models of trace element partitioning in natural waters must consider the presence of adsorbed organic matter. ?? 1984.
Muthukumar, M.
2012-01-01
Polyelectrolyte chains are well known to be strongly correlated even in extremely dilute solutions in the absence of additional strong electrolytes. Such correlations result in severe difficulties in interpreting light scattering measurements in the determination of the molecular weight, radius of gyration, and the second virial coefficient of charged macromolecules at lower ionic strengths from added strong electrolytes. By accounting for charge-regularization of the polyelectrolyte by the counterions, we present a theory of the apparent molecular weight, second virial coefficient, and the intermolecular structure factor in dilute polyelectrolyte solutions in terms of concentrations of the polymer and the added strong electrolyte. The counterion adsorption of the polyelectrolyte chains to differing levels at different concentrations of the strong electrolyte can lead to even an order of magnitude discrepancy in the molecular weight inferred from light scattering measurements. Based on counterion-mediated charge regularization, the second virial coefficient of the polyelectrolyte and the interchain structure factor are derived self-consistently. The effect of the interchain correlations, dominating at lower salt concentrations, on the inference of the radius of gyration and on molecular weight is derived. Conditions for the onset of nonmonotonic scattering wave vector dependence of scattered intensity upon lowering the electrolyte concentration and interpretation of the apparent radius of gyration are derived in terms of the counterion adsorption mechanism. PMID:22830728
Muthukumar, M
2012-07-21
Polyelectrolyte chains are well known to be strongly correlated even in extremely dilute solutions in the absence of additional strong electrolytes. Such correlations result in severe difficulties in interpreting light scattering measurements in the determination of the molecular weight, radius of gyration, and the second virial coefficient of charged macromolecules at lower ionic strengths from added strong electrolytes. By accounting for charge-regularization of the polyelectrolyte by the counterions, we present a theory of the apparent molecular weight, second virial coefficient, and the intermolecular structure factor in dilute polyelectrolyte solutions in terms of concentrations of the polymer and the added strong electrolyte. The counterion adsorption of the polyelectrolyte chains to differing levels at different concentrations of the strong electrolyte can lead to even an order of magnitude discrepancy in the molecular weight inferred from light scattering measurements. Based on counterion-mediated charge regularization, the second virial coefficient of the polyelectrolyte and the interchain structure factor are derived self-consistently. The effect of the interchain correlations, dominating at lower salt concentrations, on the inference of the radius of gyration and on molecular weight is derived. Conditions for the onset of nonmonotonic scattering wave vector dependence of scattered intensity upon lowering the electrolyte concentration and interpretation of the apparent radius of gyration are derived in terms of the counterion adsorption mechanism.
Azizian, Saeid; Bashiri, Hadis
2008-10-21
The kinetics of solute adsorption at the solid/solution interface has been studied by statistical rate theory (SRT) at two limiting conditions, one at initial times of adsorption and the other close to equilibrium. A new kinetic equation has been derived for initial times of adsorption on the basis of SRT. For the first time a theoretical interpretation based on SRT has been provided for the modified pseudo-first-order (MPFO) kinetic equation which was proposed empirically by Yang and Al-Duri. It has been shown that the MPFO kinetic equation can be derived from the SRT equation when the system is close to equilibrium. On the basis of numerically generated points ( t, q) by the SRT equation, it has been shown that we can apply the new equation for initial times of adsorption in a larger time range in comparison to the previous q vs radical t linear equation. Also by numerical analysis of the generated kinetic data points, it is shown that application of the MPFO equation for modeling of whole kinetic data causes a large error for the data at initial times of adsorption. The results of numerical analysis are in perfect agreement with our theoretical derivation of the MPFO kinetic equation from the SRT equation. Finally, the results of the present theoretical study were confirmed by analysis of an experimental system. PMID:18788819
Phenrat, Tanapon; Liu, Yueqiang; Tilton, Robert D; Lowry, Gregory V
2009-03-01
The surfaces of reactive nanoscale zerovalent iron (NZVI) particles used for in situ groundwater remediation are modified with polymers or polyelectrolytes to enhance colloidal stability and mobility in the subsurface. However, surface modification decreases NZVI reactivity. Here, the TCE dechlorination rate and reaction products are measured as a function of adsorbed polyelectrolyte mass for three commercially available polyelectrolytes used for NZVI surface modification including poly(styrene sulfonate) (PSS), carboxymethyl cellulose (CMC), and polyaspartate (PAP). The adsorbed mass, extended layer thickness, and TCE-polyelectrolyte partition coefficient are measured and used to explain the effect of adsorbed polyelectrolyte on NZVI reactivity. For all modifiers, the dechlorination rate constant decreased nonlinearly with increasing surface excess, with a maximum of a 24-fold decrease in reactivity. The TCE dechlorination pathways were not affected. Consistent with Scheutjens-Fleer theory for homopolymer adsorption, the nonlinear relationship between the dechlorination rate and the surface excess of adsorbed polyelectrolyte suggests that adsorbed polyelectrolyte decreases reactivity primarily by blocking reactive surface sites at low surface excess where they adsorb relatively flat onto the NZVI surface, and by a combination of site blocking and decreasing the aqueous TCE concentration at the NZVI surface due to partitioning of TCE to adsorbed polyelectrolytes. This explanation is also consistent with the effect of adsorbed polyelectrolyte on acetylene formation. This conceptual model should apply to other medium and high molecular weight polymeric surface modifiers on nanoparticles, and potentially to adsorbed natural organic matter.
An innovative zinc oxide-coated zeolite adsorbent for removal of humic acid.
Wang, Lingling; Han, Changseok; Nadagouda, Mallikarjuna N; Dionysiou, Dionysios D
2016-08-01
Zinc oxide (ZnO)-coated zeolite adsorbents were developed by both nitric acid modification and Zn(NO3)2·6H2O functionalization of zeolite 4A. The developed adsorbents were used for the removal of humic acid (HA) from aqueous solutions. The synthesized materials were characterized by porosimetry analysis, scanning electron microscopy, X-Ray diffraction analysis, and high resolution transmission electron microscopy. The maximum adsorption capacity of the adsorbents at 21±1°C was about 60mgCg(-1). The results showed that the positive charge density of ZnO-coated zeolite adsorbents was proportional to the amount of ZnO coated on zeolite and thus, ZnO-coated zeolite adsorbents exhibited a greater affinity for negatively charged ions. Furthermore, the adsorption capacity of ZnO-coated zeolite adsorbents increased markedly after acid modification. Adsorption experiments demonstrated ZnO-coated zeolite adsorbents possessed high adsorption capacity to remove HA from aqueous solutions mainly due to strong electrostatic interactions between negative functional groups of HA and the positive charges of ZnO-coated zeolite adsorbents.
Method And Apparatus For Regenerating Nox Adsorbers
Driscoll, J. Joshua; Endicott, Dennis L.; Faulkner, Stephen A.; Verkiel, Maarten
2006-03-28
Methods and apparatuses for regenerating a NOx adsorber coupled with an exhaust of an engine. An actuator drives a throttle valve to a first position when regeneration of the NOx adsorber is desired. The first position is a position that causes the regeneration of the NOx adsorber. An actuator drives the throttle valve to a second position while regeneration of the NOx adsorber is still desired. The second position being a position that is more open than the first position and operable to regenerate a NOx adsorber.
Lo, Sut-I; Chen, Po-Cheng; Huang, Chih-Ching; Chang, Huan-Tsung
2012-03-01
We report a new adsorbent for removal of mercury species. By mixing Au nanoparticles (NPs) 13 nm in diameter with aluminum oxide (Al(2)O(3)) particles 50-200 μm in diameter, Au NP-Al(2)O(3) adsorbents are easily prepared. Three adsorbents, Al(2)O(3), Au NPs, and Au NP-Al(2)O(3), were tested for removal of mercury species [Hg(2+), methylmercury (MeHg(+)), ethylmercury (EtHg(+)), and phenylmercury (PhHg(+))]. The Au NP adsorbent has a higher binding affinity (dissociation constant; K(d) = 0.3 nM) for Hg(2+) ions than the Al(2)O(3) adsorbent (K(d) = 52.9 nM). The Au NP-Al(2)O(3) adsorbent has a higher affinity for mercury species and other tested metal ions than the Al(2)O(3) and Au NP adsorbents. The Au NP-Al(2)O(3) adsorbent provides a synergic effect and, thus, is effective for removal of most tested metal ions and organic mercury species. After preconcentration of mercury ions by an Au NP-Al(2)O(3) adsorbent, analysis of mercury ions down to the subppq level in aqueous solution was performed by inductively coupled plasma mass spectrometry (ICP-MS). The Au NP-Al(2)O(3) adsorbent allows effective removal of mercury species spiked in lake water, groundwater, and seawater with efficiencies greater than 97%. We also used Al(2)O(3) and Au NP-Al(2)O(3) adsorbents sequentially for selectively removing Hg(2+) and MeHg(+) ions from water. The low-cost, effective, and stable Au NP-Al(2)O(3) adsorbent shows great potential for economical removal of various mercury species.
NASA Astrophysics Data System (ADS)
Khaled, K. F.
2010-09-01
The effects of thiourea derivatives, namely N-methyl thiourea (MTU), N-propyl thiourea (PTU) and N-allyl thiourea (ATU) on the corrosion behaviour of iron in 1.0 M solution of HNO 3 have been investigated in relation to the concentration of thiourea derivatives. The experimental data obtained using the techniques of weight loss, Tafel polarization and electrochemical impedance spectroscopy, EIS. The results showed that these compounds revealed a good corrosion inhibition, (ATU) being the most efficient and (MTU) the least. Computational studies have been used to find the most stable adsorption sites for thiourea derivatives. This information help to gain further insight about corrosion system, such as the most likely point of attack for corrosion on iron (1 1 0), the most stable site for thiourea derivatives adsorption and the binding energy of the adsorbed layer. The efficiency order of the inhibitors obtained by experimental results was verified by theoretical analysis.
NASA Astrophysics Data System (ADS)
Dai, Qian; Xu, Jia-Jia; Li, Hui-Ji; Yi, Hai-Bo
2015-11-01
In this work, ion association characteristics in MgCl2 and CaCl2 aqueous solutions have been investigated using density functional theory (DFT) and molecular dynamics (MD) simulation at various temperatures and pressures. Results all indicate that the ion association is more obvious in MgCl2 solution than in CaCl2 solution, due to the hydration characteristics of Mg2+ and Ca2+. Although ion association can occur in concentrated MgCl2 solution, contact ion pair (CIP) structures and solvent-shared ion pair (SSIP) with single Cl- dissociated (SSIP/s) ([MgCl(H2O)6Cl]0) are quite unstable. CIP and SSIP/s conformers are almost iso-energetic even in CaCl2 solution, and the lifetime of CIP conformer is much longer than that of SSIP/s conformer in concentrated CaCl2 solution. However, the possibility of CIP conformer found in concentrated CaCl2 solution is obviously lower than its SSIP/s isomers. MD simulations exhibit that ion association characteristics do not change as pressure ranges from 0.5 to 20.0 bar in MgCl2 solution while ion association in CaCl2 solution does change as pressure rises. Moreover, ion association decreases with temperature increasing in MgCl2 solution, but the situation is reversed in CaCl2 solution.
Allantoin as a solid phase adsorbent for removing endotoxins.
Vagenende, Vincent; Ching, Tim-Jang; Chua, Rui-Jing; Gagnon, Pete
2013-10-01
In this study we present a simple and robust method for removing endotoxins from protein solutions by using crystals of the small-molecule compound 2,5-dioxo-4-imidazolidinyl urea (allantoin) as a solid phase adsorbent. Allantoin crystalline powder is added to a protein solution at supersaturated concentrations, endotoxins bind and undissolved allantoin crystals with bound endotoxins are removed by filtration or centrifugation. This method removes an average of 99.98% endotoxin for 20 test proteins. The average protein recovery is ∼80%. Endotoxin binding is largely independent of pH, conductivity, reducing agent and various organic solvents. This is consistent with a hydrogen-bond based binding mechanism. Allantoin does not affect protein activity and stability, and the use of allantoin as a solid phase adsorbent provides better endotoxin removal than anion exchange, polymixin affinity and biological affinity methods for endotoxin clearance.
Dynamics in Adsorbed Homopolymer Layers: Entanglements and Osmotic Effects
NASA Astrophysics Data System (ADS)
Santore, Maria; Mubarekyan, Ervin
2001-03-01
This work seeks the dynamic mechanism for the exchange of homopolymer chains between a dilute solution and a layer adsorbed at the solid-liquid interface. With the model system of polyethylene oxide (PEO) adsorbed onto silica from aqueous solution, it is shown that the behavior of saturated interfaces compared to starved layers reveals an interesting trend: The characteristic self exchange time is dependent only on coverage, not molecular weight, for chains of 100K or less. Therefore, it is concluded that classical entanglements do not play a role below 100K. For all molecular weights, when the coverage of 0.2 mg/m2 is exceeded, the interfacial dynamics become slow. At lower coverages, chains lie flat in train, with no loops or tails, and no lateral interactions either. The onset of slow dynamics at higher coverages may be a result of both surface crowding and the resistance of loops and tails to new chains approaching the layer.
Successive phase transitions and kink solutions in Φ⁸, Φ¹⁰, and Φ¹² field theories
Khare, Avinash; Christov, Ivan C.; Saxena, Avadh
2014-08-27
We obtain exact solutions for kinks in Φ⁸, Φ¹⁰, and Φ¹² field theories with degenerate minima, which can describe a second-order phase transition followed by a first-order one, a succession of two first-order phase transitions and a second-order phase transition followed by two first-order phase transitions, respectively. Such phase transitions are known to occur in ferroelastic and ferroelectric crystals and in meson physics. In particular, we find that the higher-order field theories have kink solutions with algebraically-decaying tails and also asymmetric cases with mixed exponential-algebraic tail decay, unlike the lower-order Φ⁴ and Φ⁶ theories. Additionally, we construct distinct kinks with equal energies in all three field theories considered, and we show the co-existence of up to three distinct kinks (for a Φ¹² potential with six degenerate minima). We also summarize phonon dispersion relations for these systems, showing that the higher-order field theories have specific cases in which only nonlinear phonons are allowed. For the Φ¹⁰ field theory, which is a quasi-exactly solvable (QES) model akin to Φ⁶, we are also able to obtain three analytical solutions for the classical free energy as well as the probability distribution function in the thermodynamic limit.
Successive phase transitions and kink solutions in Φ⁸, Φ¹⁰, and Φ¹² field theories
Khare, Avinash; Christov, Ivan C.; Saxena, Avadh
2014-08-27
We obtain exact solutions for kinks in Φ⁸, Φ¹⁰, and Φ¹² field theories with degenerate minima, which can describe a second-order phase transition followed by a first-order one, a succession of two first-order phase transitions and a second-order phase transition followed by two first-order phase transitions, respectively. Such phase transitions are known to occur in ferroelastic and ferroelectric crystals and in meson physics. In particular, we find that the higher-order field theories have kink solutions with algebraically-decaying tails and also asymmetric cases with mixed exponential-algebraic tail decay, unlike the lower-order Φ⁴ and Φ⁶ theories. Additionally, we construct distinct kinks withmore » equal energies in all three field theories considered, and we show the co-existence of up to three distinct kinks (for a Φ¹² potential with six degenerate minima). We also summarize phonon dispersion relations for these systems, showing that the higher-order field theories have specific cases in which only nonlinear phonons are allowed. For the Φ¹⁰ field theory, which is a quasi-exactly solvable (QES) model akin to Φ⁶, we are also able to obtain three analytical solutions for the classical free energy as well as the probability distribution function in the thermodynamic limit.« less
NASA Astrophysics Data System (ADS)
Toporkov, M.; Demchenko, D. O.; Zolnai, Z.; Volk, J.; Avrutin, V.; Morkoç, H.; Özgür, Ü.
2016-03-01
BexMgyZn1-x-yO semiconductor solid solutions are attractive for UV optoelectronics and electronic devices owing to their wide bandgap and capability of lattice-matching to ZnO. In this work, a combined experimental and theoretical study of lattice parameters, bandgaps, and underlying electronic properties, such as changes in band edge wavefunctions in BexMgyZn1-x-yO thin films, is carried out. Theoretical ab initio calculations predicting structural and electronic properties for the whole compositional range of materials are compared with experimental measurements from samples grown by plasma assisted molecular beam epitaxy on (0001) sapphire substrates. The measured a and c lattice parameters for the quaternary alloys BexMgyZn1-x with x = 0-0.19 and y = 0-0.52 are within 1%-2% of those calculated using generalized gradient approximation to the density functional theory. Additionally, composition independent ternary BeZnO and MgZnO bowing parameters were determined for a and c lattice parameters and the bandgap. The electronic properties were calculated using exchange tuned Heyd-Scuseria-Ernzerhof hybrid functional. The measured optical bandgaps of the quaternary alloys are in good agreement with those predicted by the theory. Strong localization of band edge wavefunctions near oxygen atoms for BeMgZnO alloy in comparison to the bulk ZnO is consistent with large Be-related bandgap bowing of BeZnO and BeMgZnO (6.94 eV). The results in aggregate show that precise control over lattice parameters by tuning the quaternary composition would allow strain control in BexMgyZn1-x-yO/ZnO heterostructures with possibility to achieve both compressive and tensile strain, where the latter supports formation of two-dimensional electron gas at the interface.
NASA Astrophysics Data System (ADS)
Wang, Z.; Rudraraju, S.; Garikipati, K.
2016-09-01
We present a field formulation for defects that draws from the classical representation of the cores as force dipoles. We write these dipoles as singular distributions. Exploiting the key insight that the variational setting is the only appropriate one for the theory of distributions, we arrive at universally applicable weak forms for defects in nonlinear elasticity. Remarkably, the standard, Galerkin finite element method yields numerical solutions for the elastic fields of defects that, when parameterized suitably, match very well with classical, linearized elasticity solutions. The true potential of our approach, however, lies in its easy extension to generate solutions to elastic fields of defects in the regime of nonlinear elasticity, and even more notably for Toupin's theory of gradient elasticity at finite strains (Toupin Arch. Ration. Mech. Anal., 11 (1962) 385). In computing these solutions we adopt recent numerical work on an isogeometric analytic framework that enabled the first three-dimensional solutions to general boundary value problems of Toupin's theory (Rudraraju et al. Comput. Methods Appl. Mech. Eng., 278 (2014) 705). We first present exhaustive solutions to point defects, edge and screw dislocations, and a study on the energetics of interacting dislocations. Then, to demonstrate the generality and potential of our treatment, we apply it to other complex dislocation configurations, including loops and low-angle grain boundaries.
Solid-state conversion of fly ash to effective adsorbents for Cu removal from wastewater.
Wang, Shaobin; Li, Lin; Zhu, Z H
2007-01-10
Solid-state conversion of fly ash to an amorphous aluminosilicate adsorbent (geopolymer) has been investigated under different conditions and the synthesised material has been tested for Cu2+ removal from aqueous solution. It has been found that higher reaction temperature and Na:FA ratio will make the adsorbents achieving higher removal efficiency. The adsorbent loading and Cu2+ initial concentration will also affect the removal efficiency while the adsorption capacity exhibits similarly at 30-40 degrees C. The adsorption capacity of the synthesised adsorbent shows much higher value than fly ash and natural zeolite. The capacity is 0.1, 3.5 and 92 mg/g, for fly ash, natural zeolite, and FA derived adsorbent, respectively. The kinetic studies indicate that the adsorption can be fitted by the second-order kinetic model. Langmuir and Freundlich isotherms also can fit to the adsorption isotherm.
Preparation and characterization of a novel adsorbent from Moringa oleifera leaf
NASA Astrophysics Data System (ADS)
Bello, Olugbenga Solomon; Adegoke, Kayode Adesina; Akinyunni, Opeyemi Omowumi
2015-10-01
A new and novel adsorbent was obtained by impregnation of Moringa oleifera leaf in H2SO4 and NaOH, respectively. Prepared adsorbents were characterized using elemental analysis, FT-IR, SEM, TGA and EDX analyses, respectively. The effects of operational parameters, such as pH, moisture content, ash content, porosity and iodine number on these adsorbents were investigated and compared with those of commercial activated carbon (CAC). EDX results of acid activated M. oleifera leaf have the highest percentage of carbon by weight (69.40 %) and (76.11 %) by atom, respectively. Proximate analysis showed that the fixed carbon content of acid activated M. oleifera leaf (69.14 ± 0.01) was the highest of all adsorbents studied. Conclusively, the present investigation shows that acid activated M. oleifera leaf is a good alternative adsorbent that could be used in lieu of CAC for recovery of dyes and heavy metal from aqueous solutions and other separation techniques.
Salerno, K. Michael; Frischknecht, Amalie L.; Stevens, Mark J.
2016-04-08
Here, negatively charged nanoparticles (NPs) in 1:1, 1:2, and 1:3 electrolyte solutions are studied in a primitive ion model using molecular dynamics (MD) simulations and classical density functional theory (DFT). We determine the conditions for attractive interactions between the like-charged NPs. Ion density profiles and NP–NP interaction free energies are compared between the two methods and are found to be in qualitative agreement. The NP interaction free energy is purely repulsive for monovalent counterions, but can be attractive for divalent and trivalent counterions. Using DFT, the NP interaction free energy for different NP diameters and charges is calculated. The depthmore » and location of the minimum in the interaction depend strongly on the NPs’ charge. For certain parameters, the depth of the attractive well can reach 8–10 kBT, indicating that kinetic arrest and aggregation of the NPs due to electrostatic interactions is possible. Rich behavior arises from the geometric constraints of counterion packing at the NP surface. Layering of counterions around the NPs is observed and, as secondary counterion layers form the minimum of the NP–NP interaction free energy shifts to larger separation, and the depth of the free energy minimum varies dramatically. We find that attractive interactions occur with and without NP overcharging.« less
Exact cosmological solution of a scalar-tensor gravity theory compatible with the {Lambda}CDM model
Boisseau, B.
2011-02-15
We consider the massive scalar-tensor theory in the Jordan frame F({Phi})=K{sup 2{Phi}2} and U({Phi})=(1/2)m{sup 2{Phi}2}, where F({Phi}) corresponds to a constant Brans-Dicke parameter {omega}{sub BD}=1/4K{sup 2}. The constraint of the Solar System experiments is K{sup 2}<(1/400){sup 2}. For dustlike matter in a spatially flat, homogeneous isotropic universe, we reduce the equations of motion to a system of two differential equations of first order which can be exactly solved. We obtain simple and explicit expressions for ({Phi}(z)/{Phi}(0)) and (H(z)/H{sub 0}) that depend only on two parameters, K{sup 2} and {Omega}{sub m,0}. For K{<=}1/400, the expansion rate H(z) can be practically superposed on the {Lambda}CDM solution H{sub {Lambda}}(z), up to high redshift z, but the equation of state w{sub DE}(z) of the dark energy is not constant: it presents a very slight crossing of the phantom divide line w=-1 in the neighborhood of z=0 and becomes very slightly positive at high redshifts.
Salerno, K Michael; Frischknecht, Amalie L; Stevens, Mark J
2016-07-01
Negatively charged nanoparticles (NPs) in 1:1, 1:2, and 1:3 electrolyte solutions are studied in a primitive ion model using molecular dynamics (MD) simulations and classical density functional theory (DFT). We determine the conditions for attractive interactions between the like-charged NPs. Ion density profiles and NP-NP interaction free energies are compared between the two methods and are found to be in qualitative agreement. The NP interaction free energy is purely repulsive for monovalent counterions, but can be attractive for divalent and trivalent counterions. Using DFT, the NP interaction free energy for different NP diameters and charges is calculated. The depth and location of the minimum in the interaction depend strongly on the NPs' charge. For certain parameters, the depth of the attractive well can reach 8-10 kBT, indicating that kinetic arrest and aggregation of the NPs due to electrostatic interactions is possible. Rich behavior arises from the geometric constraints of counterion packing at the NP surface. Layering of counterions around the NPs is observed and, as secondary counterion layers form the minimum of the NP-NP interaction free energy shifts to larger separation, and the depth of the free energy minimum varies dramatically. We find that attractive interactions occur with and without NP overcharging. PMID:27057763
NASA Astrophysics Data System (ADS)
Baxter, J. Erik; Winstanley, Elizabeth
2016-02-01
We investigate the stability of spherically symmetric, purely magnetic, soliton and black hole solutions of four-dimensional 𝔰𝔲(N) Einstein-Yang-Mills theory with a negative cosmological constant Λ. These solutions are described by N - 1 magnetic gauge field functions ωj. We consider linear, spherically symmetric, perturbations of these solutions. The perturbations decouple into two sectors, known as the sphaleronic and gravitational sectors. For any N, there are no instabilities in the sphaleronic sector if all the magnetic gauge field functions ωj have no zeros and satisfy a set of N - 1 inequalities. In the gravitational sector, we prove that there are solutions which have no instabilities in a neighbourhood of stable embedded 𝔰𝔲(2) solutions, provided the magnitude of the cosmological constant |" separators=" Λ | is sufficiently large.
NASA Astrophysics Data System (ADS)
Dozio, Lorenzo
2014-04-01
This paper presents exact solutions for free vibration of rectangular cross-ply laminated plates with at least one pair of opposite edges simply supported using refined kinematic theories of variable order. Exact natural frequencies are obtained using an efficient and unified formulation where the solving set of second-order differential equations of motion and related boundary conditions are expressed at layer level in terms of so-called fundamental nuclei having invariant properties with respect to the order of the plate theory. The nuclei are then appropriately expanded according to the number of layers and the order of the theory and the resulting equations are transformed into a first-order model whose solution is obtained by using the state space concept. In this way, the mathematical effort needed to derive analytical solutions is highly reduced. Both higher-order equivalent single-layer and layer-wise theories are considered in this study. Comparisons with other exact solutions are presented and useful benchmark frequency results for symmetric and un-symmetric cross-ply laminates are provided.
A novel fiber-based adsorbent technology
Reynolds, T.A.
1997-10-01
In this Phase I Small Business Innovation Research program, Chemica Technologies, Inc. is developing an economical, robust, fiber-based adsorbent technology for removal of heavy metals from contaminated water. The key innovation is the development of regenerable adsorbent fibers and adsorbent fiber cloths that have high capacity and selectivity for heavy metals and are chemically robust. The process has the potential for widespread use at DOE facilities, mining operations, and the chemical process industry.
Veeraraghavan, Srikant; Mazziotti, David A
2014-03-28
We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. While wave function approaches to Hartree-Fock theory yield an upper bound to the Hartree-Fock energy, we derive a semidefinite relaxation of Hartree-Fock theory that yields a rigorous lower bound on the Hartree-Fock energy. We also develop an upper-bound algorithm in which Hartree-Fock theory is cast as a SDP with a nonconvex constraint on the rank of the matrix variable. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. The work extends a previously presented method for closed-shell systems [S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502-R (2014)]. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities with a certificate of global optimality. Applications are made to the potential energy curves of C2, CN, Cr2, and NO2.
Veeraraghavan, Srikant; Mazziotti, David A.
2014-03-28
We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. While wave function approaches to Hartree-Fock theory yield an upper bound to the Hartree-Fock energy, we derive a semidefinite relaxation of Hartree-Fock theory that yields a rigorous lower bound on the Hartree-Fock energy. We also develop an upper-bound algorithm in which Hartree-Fock theory is cast as a SDP with a nonconvex constraint on the rank of the matrix variable. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. The work extends a previously presented method for closed-shell systems [S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502–R (2014)]. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities with a certificate of global optimality. Applications are made to the potential energy curves of C{sub 2}, CN, Cr {sub 2}, and NO {sub 2}.
Franca, Adriana S; Oliveira, Leandro S; Nunes, Anne A; Alves, Cibele C O
2010-02-01
Defective coffee press cake, a residue from coffee oil biodiesel production, was evaluated as an adsorbent for removal of basic dyes (methylene blue--MB) from aqueous solutions. The adsorbent was prepared by microwave treatment, providing a significant reduction in processing time coupled to an increase in adsorption capacity in comparison to conventional carbonization in a muffle furnace. Batch adsorption tests were performed at 25 degrees C and the effects of particle size, contact time, adsorbent dosage and initial solution pH were investigated. Adsorption kinetics was better described by a second-order model. The experimental adsorption equilibrium data were fitted to Langmuir, Freundlich and Tempkin adsorption models, with Langmuir providing the best fit. The results presented in this study show that microwave activation presents great potential as an alternative method in the production of adsorbents. PMID:19767204
Gill, Gary A.; Kuo, Li -Jung; Janke, Christopher James; Park, Jiyeon; Jeters, Robert T.; Bonheyo, George T.; Pan, Horng -Bin; Wai, Chien; Khangaonkar, Tarang P.; Bianucci, Laura; et al
2016-02-07
The Pacific Northwest National Laboratory's (PNNL) Marine Science Laboratory (MSL) located along the coast of Washington State is evaluating the performance of uranium adsorption materials being developed for seawater extraction under realistic marine conditions with natural seawater. Two types of exposure systems were employed in this program: flow-through columns for testing of fixed beds of individual fibers and pellets and a recirculating water flume for testing of braided adsorbent material. Testing consists of measurements of the adsorption of uranium and other elements from seawater as a function of time, typically 42 to 56 day exposures, to determine the adsorbent capacitymore » and adsorption rate (kinetics). Analysis of uranium and other trace elements collected by the adsorbents was conducted following strong acid digestion of the adsorbent with 50% aqua regia using either Inductively Coupled Plasma Optical Emission Spectrometry (ICP-OES) or Inductively Coupled Plasma Mass Spectrometer (ICP-MS). The ORNL 38H adsorbent had a 56 day adsorption capacity of 3.30 ± 0.68 g U/ kg adsorbent (normalized to a salinity of 35 psu), a saturation adsorption capacity of 4.89 ± 0.83 g U/kg of adsorbent material (normalized to a salinity of 35 psu) and a half-saturation time of 28 10 days. The AF1 adsorbent material had a 56 day adsorption capacity of 3.9 ± 0.2 g U/kg adsorbent material (normalized to a salinity of 35 psu), a saturation capacity of 5.4 ± 0.2 g U/kg adsorbent material (normalized to a salinity of 35 psu) and a half saturation time of 23 2 days. The ORNL amidoxime-based adsorbent materials are not specific for uranium, but also adsorb other elements from seawater. The major doubly charged cations in seawater (Ca and Mg) account for a majority of the cations adsorbed (61% by mass and 74% by molar percent). For the ORNL AF1 adsorbent material, U is the 4th most abundant element adsorbed by mass and 7th most abundant by molar percentage. Marine testing
Effect of adsorbent addition on floc formation and clarification.
Younker, Jessica M; Walsh, Margaret E
2016-07-01
Adding adsorbent into the coagulation process is an emerging treatment solution for targeting hard-to-remove dissolved organic compounds from both drinking water and industrial wastewater. The impact of adding powdered activated carbon (PAC) or organoclay (OC) adsorbents with ferric chloride (FeCl3) coagulant was investigated in terms of potential changes to the coagulated flocs formed with respect to size, structure, and breakage and regrowth properties. The ability of dissolved air flotation (DAF) and sedimentation (SED) clarification processes to remove hybrid adsorbent-coagulant flocs was also evaluated through clarified water quality analysis of samples collected in bench-scale jar test experiments. The jar tests were conducted using both a synthetic fresh water and oily wastewater test water spiked with dissolved aromatic compounds phenol and naphthalene. Results of the study demonstrated that addition of adsorbent reduced the median coagulated floc size by up to 50% but did not affect floc strength or regrowth potential after application of high shear. Experimental results in fresh water demonstrated that sedimentation was more effective than DAF for clarification of both FeCl3-PAC and FeCl3-OC floc aggregates. However, experimental tests performed on the synthetic oily wastewater showed that coagulant-adsorbent floc aggregates were effectively removed with both DAF and sedimentation treatment, with lower residual turbidity achieved in clarified water samples than with coagulation treatment alone. Addition of OC or PAC into the coagulation process resulted in removals of over half, or nearly all of the dissolved aromatics, respectively. PMID:27064206
Complete braided adsorbent for marine testing to demonstrate 3g-U/kg-adsorbent
Janke, Chris; Yatsandra, Oyola; Mayes, Richard; none,; Gill, Gary; Li-Jung, Kuo; Wood, Jordana; Sadananda, Das
2014-04-30
ORNL has manufactured four braided adsorbents that successfully demonstrated uranium adsorption capacities ranging from 3.0-3.6 g-U/kg-adsorbent in marine testing at PNNL. Four new braided and leno woven fabric adsorbents have also been prepared by ORNL and are currently undergoing marine testing at PNNL.
NASA Astrophysics Data System (ADS)
Benilov, M. S.
2014-10-01
A new class of stationary solutions in the theory of glow discharges and plasma-cathode interaction in ambient-gas arc discharges has been found over the past 15 years. These solutions exist simultaneously with the solution given in textbooks, which describes a discharge mode with a uniform or smooth distribution of current over the cathode surface, and describes modes with various configurations of cathode spots: normal spots on glow cathodes, patterns of multiple spots recently observed on cathodes of glow microdischarges and spots on arc cathodes. In particular, these solutions show that cathode spots represent a manifestation of self-organization caused by basic mechanisms of the near-cathode space-charge sheath; another illustration of the richness of the gas discharge science. As far as arc cathodes are concerned, the new solutions have proved relevant for industrial applications. This work is dedicated to reviewing the multiple solutions obtained to date, their systematization, and analysis of their properties and physical meaning. The treatment is performed in the context of general trends of self-organization in bistable nonlinear dissipative systems, which allows one to consider glow discharges or arc-cathode interaction within a single physically transparent framework without going into mathematical details and offers a possibility of systematic computation of the multiple solutions. Relevant computational aspects and experimental data are discussed.
NASA Astrophysics Data System (ADS)
Ranjan, Rajiv
Metal organic frameworks (MOF), a new class of porous materials, have emerged as promising candidate for gas storage, separation membrane and chemical sensors. We used secondary growth method to grow microporous metal organic framework (MMOF) films on porous alumina supports. Examination of the film using SEM and XRD showed that the crystals were well inter-grown and preferentially oriented. Gas permeation study showed that membranes were defect free and moderate selectivity was achieved for H2/N2 gas pairs. The next project had to do with ethanol production from lignocellulosic biomass as an alternate energy source. However, toxic inhibitors produced from the hydrolysis of biomass decrease ethanol yield during the fermentation process. We demonstrated the use of zeolites for the pretreatment of hydrolyzate in order to remove inhibitors like 5-Hydroxymethylfurfuraldehyde (HMF) and furfural from aqueous solution. Zeolites exhibit preferential adsorption of the inhibitors and in effect improve the ethanol yield during fermentation. Ideal Adsorbed Solution Theory (IAST) was also used to predict adsorption isotherms for HMF-furfural mixtures using single component adsorption data. We also studied production of HMF, a potential substitute as a building block for plastic and chemical production, from renewable biomass resources. Catalytic dehydration of fructose for HMF production faces problems like low conversion and yield. Dimethyl sulfoxide (DMSO) can be used as the solvent as well as the catalyst resulting in high HMF yield. We studied a reaction-separation system for this dehydration reaction where the product (HMF) could be recovered by selective adsorption on solid adsorbents from the reaction mixture.
Nassir Taha, Dakhil; Sadi Samaka, Isra'a
2012-01-01
In this study, natural Iraqi low- cost locally available clay (palygorskite) was studied for its potential use as an adsorbent for removal Congo red from aqueous solutions. Batch type experiments were conducted to study the effect of contact time, initial pH of the dye solution, initial dye concentration, adsorbent dosage, and particle size of adsorbent on adsorption capacity of Congo red. The adsorption occurred very fast initially and attains equilibrium within 60 min. When the effect of pH of solution dye on the yield adsorption has been carried in a range of 2-10, the adsorption obtained was nearly the same with very slightly effect of pH and it was reported that above 49.07 mg/g of Cong red by palygorskite clay occurred in the pH range 2 to 10. It was observed that the removal of Congo red increase with increasing initial dye concentration and adsorbent dose, but, adsorption capacity decrease with increasing adsorbent dose. The adsorption capacity increase with decreasing particle size of adsorbent. The equilibrium adsorption data were interpreted using Langmuir and Freundlich isotherm models. The obtained results revealed that the equilibrium data closely followed both models, but the Langmuir isotherm fitted the data better. The maximum adsorption capacity was found to be 99 mg/g at ambient temperature. Results indicate that Iraqi palygorskite clay could be employed as a low cost alternative to commercial activated carbon in wastewater treatment for the removal of colour and dyes. PMID:23196874
Heat capacity of xenon adsorbed on nanobundle grooves
NASA Astrophysics Data System (ADS)
Chishko, K. A.; Sokolova, E. S.
2016-02-01
A model of a one-dimensional nonideal gas in an external transverse force field is used to interpret the experimentally observed thermodynamic properties of xenon deposited in grooves on the surface of carbon nanobundles. A nonideal gas model with pairwise interactions is not entirely adequate for describing dense adsorbates (at low temperatures), but makes it easy to account for the exchange of particles between the 1D adsorbate and the 3D atmosphere, which is an important factor at intermediate (on the order of 35 K for xenon) and, especially, high (˜100 K) temperatures. In this paper, we examine a 1D real gas taking only the one-dimensional Lennard-Jones interaction into account, but under exact equilibrium with respect to the number of particles between the 1D adsorbate and the 3D atmosphere of the measurement cell. The low-temperature branch of the specific heat is fitted independently by an elastic chain model so as to obtain the best agreement between theory and experiment over the widest possible region, beginning at zero temperature. The gas approximation sets in after temperatures for which the phonon specific heat of the chain essentially transforms to a one-dimensional equipartition law. Here the basic parameters of both models can be chosen so that the heat capacity C(T) of the chain transforms essentially continuously into the corresponding curve for the gas approximation. Thus, it can be expected that an adequate interpretation of the real temperature dependences of the specific heat of low-dimensionality atomic adsorbates can be obtained through a reasonable combination of the phonon and gas approximations. The main parameters of the gas approximation (such as the desorption energy) obtained by fitting the theory to experiments on the specific heat of xenon correlate well with published data.
Nishiyama, Katsura; Watanabe, Yasuhiro; Yoshida, Norio; Hirata, Fumio
2013-09-01
The Stokes shift magnitudes for coumarin 153 (C153) in 13 organic solvents with various polarities have been determined by means of steady-state spectroscopy and reference interaction-site model-self-consistent-field (RISM-SCF) theory. RISM-SCF calculations have reproduced experimental results fairly well, including individual solvent characteristics. It is empirically known that in some solvents, larger Stokes shift magnitudes are detected than anticipated on the basis of the solvent relative permittivity, ɛr. In practice, 1,4-dioxane (ɛr = 2.21) provides almost identical Stokes shift magnitudes to that of tetrahydrofuran (THF, ɛr = 7.58), for C153 and other typical organic solutes. In this work, RISM-SCF theory has been used to estimate the energetics of C153-solvent systems involved in the absorption and fluorescence processes. The Stokes shift magnitudes estimated by RISM-SCF theory are ∼5 kJ mol(-1) (400 cm(-1)) less than those determined by spectroscopy; however, the results obtained are still adequate for dipole moment comparisons, in a qualitative sense. We have also calculated the solute-solvent site-site radial distributions by this theory. It is shown that solvation structures with respect to the C-O-C framework, which is common to dioxane and THF, in the near vicinity (∼0.4 nm) of specific solute sites can largely account for their similar Stokes shift magnitudes. In previous works, such solute-solvent short-range interactions have been explained in terms of the higher-order multipole moments of the solvents. Our present study shows that along with the short-range interactions that contribute most significantly to the energetics, long-range electrostatic interactions are also important. Such long-range interactions are effective up to 2 nm from the solute site, as in the case of a typical polar solvent, acetonitrile.
NASA Astrophysics Data System (ADS)
Nishiyama, Katsura; Watanabe, Yasuhiro; Yoshida, Norio; Hirata, Fumio
2013-09-01
The Stokes shift magnitudes for coumarin 153 (C153) in 13 organic solvents with various polarities have been determined by means of steady-state spectroscopy and reference interaction-site model-self-consistent-field (RISM-SCF) theory. RISM-SCF calculations have reproduced experimental results fairly well, including individual solvent characteristics. It is empirically known that in some solvents, larger Stokes shift magnitudes are detected than anticipated on the basis of the solvent relative permittivity, ɛr. In practice, 1,4-dioxane (ɛr = 2.21) provides almost identical Stokes shift magnitudes to that of tetrahydrofuran (THF, ɛr = 7.58), for C153 and other typical organic solutes. In this work, RISM-SCF theory has been used to estimate the energetics of C153-solvent systems involved in the absorption and fluorescence processes. The Stokes shift magnitudes estimated by RISM-SCF theory are ˜5 kJ mol-1 (400 cm-1) less than those determined by spectroscopy; however, the results obtained are still adequate for dipole moment comparisons, in a qualitative sense. We have also calculated the solute-solvent site-site radial distributions by this theory. It is shown that solvation structures with respect to the C-O-C framework, which is common to dioxane and THF, in the near vicinity (˜0.4 nm) of specific solute sites can largely account for their similar Stokes shift magnitudes. In previous works, such solute-solvent short-range interactions have been explained in terms of the higher-order multipole moments of the solvents. Our present study shows that along with the short-range interactions that contribute most significantly to the energetics, long-range electrostatic interactions are also important. Such long-range interactions are effective up to 2 nm from the solute site, as in the case of a typical polar solvent, acetonitrile.
Morphological characterization of furfuraldehyde resins adsorbents
Sanchez, R.; Monteiro, S.N.; D`Almeida, J.R.
1996-12-31
Sugar cane is one of the most traditional plantation cultivated crops in large areas in Brazil. The State University of the North of Rio de Janeiro, UENF, is currently engaged in a program aimed to exploit the potentialities of sugar cane industry as a self sustained non-polluting enterprise. One of the projects being carried out at the UENF is the transformation of sugar cane bagasse in precursor materials for the industry of furan derivatives such as the furfuraldehyde resins obtained by acid catalysis. The possibility of employing acid catalyzed furfuraldehyde resins as selective adsorbents has arisen during a comprehensive study of physical-chemical adsorption properties of these materials. The morphology of these resins depend on the synthesis method. Scanning Electron Microscopic studies of these materials which were synthesized, in bulk (FH-M) and solution (FH-D), showed differences in surface density and particle size. Using mercury porosimeter techniques and BET adsorption methods, it was found different pore size distributions and a decrement in surface area when solvent was employed in the synthesis process. By thermogravimetric analysis it was found similar weight losses (6%) of water adsorption and a small differences in thermal stabilities.
Database of Novel and Emerging Adsorbent Materials
National Institute of Standards and Technology Data Gateway
SRD 205 NIST/ARPA-E Database of Novel and Emerging Adsorbent Materials (Web, free access) The NIST/ARPA-E Database of Novel and Emerging Adsorbent Materials is a free, web-based catalog of adsorbent materials and measured adsorption properties of numerous materials obtained from article entries from the scientific literature. Search fields for the database include adsorbent material, adsorbate gas, experimental conditions (pressure, temperature), and bibliographic information (author, title, journal), and results from queries are provided as a list of articles matching the search parameters. The database also contains adsorption isotherms digitized from the cataloged articles, which can be compared visually online in the web application or exported for offline analysis.
NOx adsorber and method of regenerating same
Endicott, Dennis L.; Verkiel, Maarten; Driscoll, James J.
2007-01-30
New technologies, such as NOx adsorber catalytic converters, are being used to meet increasingly stringent regulations on undesirable emissions, including NOx emissions. NOx adsorbers must be periodically regenerated, which requires an increased fuel consumption. The present disclosure includes a method of regenerating a NOx adsorber within a NOx adsorber catalytic converter. At least one sensor positioned downstream from the NOx adsorber senses, in the downstream exhaust, at least one of NOx, nitrous oxide and ammonia concentrations a plurality of times during a regeneration phase. The sensor is in communication with an electronic control module that includes a regeneration monitoring algorithm operable to end the regeneration phase when a time rate of change of the at least one of NOx, nitrous oxide and ammonia concentrations is after an expected plateau region begins.
Fluorescence dynamics of microsphere-adsorbed sunscreens
NASA Astrophysics Data System (ADS)
Krishnan, R.
2005-03-01
Sunscreens are generally oily substances which are prepared in organic solvents, emulsions or dispersions with micro- or nanoparticles. These molecules adsorb to and integrate into skin cells. In order to understand the photophysical properties of the sunscreen, we compare steady-state and time-resolved fluorescence in organic solvent of varying dielectric constant ɛ and adsorbed to polystyrene microspheres and dispersed in water. Steady-state fluorescence is highest and average fluorescence lifetime longest in toluene, the solvent of lowest ɛ. However, there is no uniform dependence on ɛ. Sunscreens PABA and padimate-O show complex emission spectra. Microsphere-adsorbed sunscreens exhibit highly non-exponential decay, illustrative of multiple environments of the adsorbed molecule. The heterogeneous fluorescence dynamics likely characterizes sunscreen adsorbed to cells.
Analytical phase diagrams for colloids and non-adsorbing polymer.
Fleer, Gerard J; Tuinier, Remco
2008-11-01
We review the free-volume theory (FVT) of Lekkerkerker et al. [Europhys. Lett. 20 (1992) 559] for the phase behavior of colloids in the presence of non-adsorbing polymer and we extend this theory in several aspects: (i) We take the solvent into account as a separate component and show that the natural thermodynamic parameter for the polymer properties is the insertion work Pi(v), where Pi is the osmotic pressure of the (external) polymer solution and v the volume of a colloid particle. (ii) Curvature effects are included along the lines of Aarts et al. [J. Phys.: Condens. Matt. 14 (2002) 7551] but we find accurate simple power laws which simplify the mathematical procedure considerably. (iii) We find analytical forms for the first, second, and third derivatives of the grand potential, needed for the calculation of the colloid chemical potential, the pressure, gas-liquid critical points and the critical endpoint (cep), where the (stable) critical line ends and then coincides with the triple point. This cep determines the boundary condition for a stable liquid. We first apply these modifications to the so-called colloid limit, where the size ratio q(R)=R/a between the radius of gyration R of the polymer and the particle radius a is small. In this limit the binodal polymer concentrations are below overlap: the depletion thickness delta is nearly equal to R, and Pi can be approximated by the ideal (van't Hoff) law Pi=Pi(0)=phi/N, where phi is the polymer volume fraction and N the number of segments per chain. The results are close to those of the original Lekkerkerker theory. However, our analysis enables very simple analytical expressions for the polymer and colloid concentrations in the critical and triple points and along the binodals as a function of q(R). Also the position of the cep is found analytically. In order to make the model applicable to higher size ratio's q(R) (including the so-called protein limit where q(R)>1) further extensions are needed. We
Mysterious Lattice Rotations in Adsorbed Monolayers
NASA Astrophysics Data System (ADS)
Diehl, Renee D.
1997-03-01
Lattice rotations due to a mismatch in structure have been observed in film growth for many years, probably beginning in the 1930's with the Nishiyama-Wasserman and Kurdjumov-Sachs orientations observed when fcc(111) films grow on bcc(110) surfaces, or vice versa. Early analysis of this problem was carried out with the aid of Moiré patterns and the observation that the preferred lattice orientations are those which maximize the Moiré fringe spacing. Later energy calculations indicated that the structures which were predicted by the the Moiré technique actually do correspond to energy minima. Epitaxial rotation in adsorbed monolayers is a conceptually simpler problem since in principle it involves only two planes of atoms, and it was first observed in 1977 for Ar on a graphite surface(C. G. Shaw, M. D. Chinn, S. C. Fain, Jr. Phys. Rev. Lett. 41 (1978) 955.). This observation came only a few months after a new theory, based on the expected elastic behavior of an overlayer, was developed by A. D. Novaco and J. P. McTague(A. D. Novaco and J. P. McTague, Phys. Rev. Lett. 38 (1977) 1286.), and the agreement with the experimental results was remarkable. It was later shown that a few symmetry principles similar to those used for the film growth studies sometimes can also predict the observed structures. However, the situation for incommensurate layers physisorbed on metal surfaces currently looks bleak. None of the existing theories or models appears to describe the experimental results. New data for physisorbed gases on metal surfaces will be presented, along with some half-baked (and probably wrong) ideas for what might be happening. This work was supported by NSF.
NASA Astrophysics Data System (ADS)
Derylo-Marczewska, A.; Marczewski, A. W.; Winter, Sz.; Sternik, D.
2010-06-01
Two carbonaceous materials were synthesized by using the method of impregnation of mesoporous silicas obtained by applying the Pluronic copolymers as pore-creating agents. The isotherms of adsorption of methylene blue and methyl orange from aqueous solutions were measured by the static method. The profiles of adsorbate concentration change in time were obtained from the UV-vis spectra. The adsorption isotherms and kinetic dependence were discussed in the terms of theory of adsorption on heterogeneous surfaces.
Inorganic chemically active adsorbents (ICAAs)
Ally, M.R.; Tavlarides, L.
1997-10-01
Oak Ridge National Laboratory (ORNL) researchers are developing a technology that combines metal chelation extraction technology and synthesis chemistry. They begin with a ceramic substrate such as alumina, titanium oxide or silica gel because they provide high surface area, high mechanical strength, and radiolytic stability. One preparation method involves silylation to hydrophobize the surface, followed by chemisorption of a suitable chelation agent using vapor deposition. Another route attaches newly designed chelating agents through covalent bonding by the use of coupling agents. These approaches provide stable and selective, inorganic chemically active adsorbents (ICAAs) tailored for removal of metals. The technology has the following advantages over ion exchange: (1) higher mechanical strength, (2) higher resistance to radiation fields, (3) higher selectivity for the desired metal ion, (4) no cation exchange, (5) reduced or no interference from accompanying anions, (6) faster kinetics, and (7) easy and selective regeneration. Target waste streams include metal-containing groundwater/process wastewater at ORNL`s Y-12 Plant (multiple metals), Savannah River Site (SRS), Rocky Flats (multiple metals), and Hanford; aqueous mixed wastes at Idaho National Engineering Laboratory (INEL); and scrubber water generated at SRS and INEL. Focus Areas that will benefit from this research include Mixed Waste, and Subsurface Contaminants.
Microphase separation in graphite-adsorbed paraffin solid solutions
Gilbert, E.P.; Reynolds, P.A.; White, J.W.
1996-11-14
Using time-resolved small-angle neutron scattering (SANS), the time-dependent microphase separation occurring in metastable, quenched binary paraffin mixtures C{sub 30}H(D){sub 62}/C{sub 36}D(H){sub 74} doped into porous graphite has been observed. In the presence of graphite, microphase formation is enhanced compared to the bulk mixtures and the isotopic dependence of the demixing process reported for these systems when quenched to 20{degree}C is not apparent. We relate the enhanced microphase separation to an elevation of the eutectic temperature relative to the critical temperature, due to stabilization of the paraffins at the graphite basal plane. For 1:1 mixtures, the microphase forms an alternating lamellar structure, while the 1:4 and 4:1 mixtures exhibit an increase in scattering at lower angles associated with significantly longer repeat-spacings. An increase in quench temperature from 20 to 27{degree}C increases the strength of the microphase scattering over the time period studied, but quenching to 35{degree}C results in a significant reduction in this signal. On aging, additional weaker peaks are observed, which for 1:1 mixtures, are consistent with the formation of alternating lamellae. For all mixtures, except 1:4 C{sub 30}H{sub 62}/C{sub 36}D{sub 74}, there is a constant offset in Q between the strong and weak peaks. The scattering can be understood to rise from a mixed lamellar system in which incommensurate deviations from the mean structure occur. 56 refs., 14 figs., 9 tabs.
Adsorption characteristics of benzene on biosolid adsorbent and commercial activated carbons
Hung-Lung Chiang; Kuo-Hsiung Lin; Chih-Yu Chen; Ching-Guan Choa; Ching-Shyung Hwu; Nina Lai
2006-05-15
This study selected biosolids from a petrochemical wastewater treatment plant as the raw material. The sludge was immersed in 0.5-5 M of zinc chloride (ZnCl{sub 2}) solutions and pyrolyzed at different temperatures and times. Results indicated that the 1-M ZnCl{sub 2}-immersed biosolids pyrolyzed at 500{sup o}C for 30 min could be reused and were optimal biosolid adsorbents for benzene adsorption. Pore volume distribution analysis indicated that the mesopore contributed more than the macropore and micropore in the biosolid adsorbent. The benzene adsorption capacity of the biosolid adsorbent was 65 and 55% of the G206 (granular-activated carbon) and BPL (coal-based activated carbon; Calgon, Carbon Corp.) activated carbons, respectively. Data from the adsorption and desorption cycles indicated that the benzene adsorption capacity of the biosolid adsorbent was insignificantly reduced compared with the first-run capacity of the adsorbent; therefore, the biosolid adsorbent could be reused as a commercial adsorbent, although its production cost is high. 18 refs., 9 figs., 3 tabs.
Awual, Md Rabiul; Yaita, Tsuyoshi; Taguchi, Tomitsugu; Shiwaku, Hideaki; Suzuki, Shinichi; Okamoto, Yoshihiro
2014-08-15
Conjugate materials can provide chemical functionality, enabling an assembly of the ligand complexation ability to metal ions that are important for applications, such as separation and removal devices. In this study, we developed ligand immobilized conjugate adsorbent for selective cesium (Cs) removal from wastewater. The adsorbent was synthesized by direct immobilization of dibenzo-24-crown-8 ether onto inorganic mesoporous silica. The effective parameters such as solution pH, contact time, initial Cs concentration and ionic strength of Na and K ion concentrations were evaluated and optimized systematically. This adsorbent was exhibited the high surface area-to-volume ratios and uniformly shaped pores in case cavities, and its active sites kept open functionality to taking up Cs. The obtained results revealed that adsorbent had higher selectivity toward Cs even in the presence of a high concentration of Na and K and this is probably due to the Cs-π interaction of the benzene ring. The proposed adsorbent was successfully applied for radioactive Cs removal to be used as the potential candidate in Fukushima nuclear wastewater treatment. The adsorbed Cs was eluted with suitable eluent and simultaneously regenerated into the initial form for the next removal operation after rinsing with water. The adsorbent retained functionality despite several cycles during sorption-elution-regeneration operations.
Goel, Narender Kumar; Kumar, Virendra; Misra, Nilanjal; Varshney, Lalit
2015-11-01
A cationized adsorbent was prepared from cellulosic cotton fabric waste via a single step-green-radiation grafting process using gamma radiation source, wherein poly[2-(methacryloyloxy) ethyl]trimethylammonium chloride (PMAETC) was covalently attached to cotton cellulose substrate. Radiation grafted (PMAETC-g-cellulose) adsorbent was investigated for removal of acid dyes from aqueous solutions using two model dyes: Acid Blue 25 (AB25) and Acid Blue 74 (AB74). The equilibrium adsorption data was analyzed by Langmuir and Freundlich isotherms, whereas kinetic data was analyzed by pseudo first order, pseudo second order, intra particle diffusion and Boyd's models. The PMAETC-g-cellulose adsorbent with 25% grafting yield exhibited equilibrium adsorption capacities of ∼ 540.0mg/g and ∼ 340.0mg/g for AB25 and AB74, respectively. Linear and nonlinear fitting of adsorption data suggested that the equilibrium adsorption process followed Langmuir adsorption isotherm model, whereas, the kinetic adsorption process followed pseudo-second order model. The multi-linearities observed in the intra-particle kinetic plots suggested that the intraparticle diffusion was not the only rate-controlling process in the adsorption of acid dyes on the adsorbent, which was further supported by Boyd's model. The adsorbent could be regenerated by eluting the adsorbed dye from the adsorbent and could be repeatedly used.
Electronic Transport of the Adsorbed Trigonal Graphene Flake: A First Principles Calculation
NASA Astrophysics Data System (ADS)
Tan, Xun-Qiong
2014-12-01
Based on the non-equilibrium Green's function method combined with the density functional theory, we investigate the transport properties of a zigzag trigonal graphene flake (zTGF) adsorbed by a single atom (F or H) or a single group (OH or CH3) at the central site and connected to two symmetric Au electrodes by Au-S bonds. The results show that the OH adsorption can enhance the conductance, followed by the negative differential resistance effects, while the conductance for the zTGF adsorbed by H and CH3 is lowered obviously, and rectifying characteristics can be observed for the H-adsorbed system. The adsorbing action alters the molecular level position and the spatial distribution of the molecular orbital, leading to different transport properties.
Effect of adsorbed chlorine and oxygen on shear strength of iron and copper junctions
NASA Technical Reports Server (NTRS)
Wheeler, D. R.
1975-01-01
Static friction experiments were performed in ultrahigh vacuum at room temperature on copper, iron, and steel contacts selectively contaminated with oxygen and chlorine in submonolayer amounts. The concentration of the adsorbates was determined with Auger electron spectroscopy and was measured relative to the saturation concentration of oxygen on iron (concentration 1.0). The coefficient of static friction decreased with increasing adsorbate concentration. It was independent of the metal and the adsorbate. The results compared satisfactorily with an extension of the junction growth theory to heterogeneous interfaces. The reduction in interfacial shear strength was measured by the ratio sub a/sub m where sub a is the shear strength of the interface with an adsorbate concentration of 1.0, and sub m is the strength of the clean metal interface. This ratio was 0.835 + or - 0.012 for all the systems tested.
Effect of adsorbed chlorine and oxygen on the shear strength of iron and copper junctions
NASA Technical Reports Server (NTRS)
Wheeler, D. R.
1976-01-01
Static-friction experiments were performed in ultrahigh vacuum at room temperature on copper, iron, and steel contacts selectively contaminated with oxygen and chlorine in submonolayer amounts. The concentration of the adsorbates was determined with Auger electron spectroscopy and was measured relative to the saturation concentration of oxygen on iron (concentration, 1.0). The coefficient of static friction decreased with increasing adsorbate concentration; however, it was independent of the type of metal and the adsorbate species. The results compared satisfactorily with an extension of the junction growth theory to heterogeneous interfaces. The reduction in interfacial shear strength was measured by the ratio of the shear strength of the interface with an adsorbate concentration of 1.0 and the strength of the clean metal interface. This ratio was about 0.835 for all the systems tested.
Heat transfer to the adsorbent in solar adsorption cooling device
NASA Astrophysics Data System (ADS)
Pilat, Peter; Patsch, Marek; Papucik, Stefan; Vantuch, Martin
2014-08-01
The article deals with design and construction of solar adsorption cooling device and with heat transfer problem in adsorber. The most important part of adsorption cooling system is adsorber/desorber containing adsorbent. Zeolith (adsorbent) type was chosen for its high adsorption capacity, like a coolant was used water. In adsorber/desorber occur, at heating of adsorbent, to heat transfer from heat change medium to the adsorbent. The time required for heating of adsorber filling is very important, because on it depend flexibility of cooling system. Zeolith has a large thermal resistance, therefore it had to be adapted the design and construction of adsorber. As the best shows the tube type of adsorber with double coat construction. By this construction is ensured thin layer of adsorbent and heating is quick in all volume of adsorbent. The process of heat transfer was experimentally measured, but for comparison simulated in ANSYS, too.
Adsorbed natural gas storage with activated carbon
Sun, Jian; Brady, T.A.; Rood, M.J.
1996-12-31
Despite technical advances to reduce air pollution emissions, motor vehicles still account for 30 to 70% emissions of all urban air pollutants. The Clean Air Act Amendments of 1990 require 100 cities in the United States to reduce the amount of their smog within 5 to 15 years. Hence, auto emissions, the major cause of smog, must be reduced 30 to 60% by 1998. Natural gas con be combusted with less pollutant emissions. Adsorbed natural gas (ANG) uses adsorbents and operates with a low storage pressure which results in lower capital costs and maintenance. This paper describes the production of an activated carbon adsorbent produced from an Illinois coal for ANG.
States of water adsorbed on perindopril crystals
NASA Astrophysics Data System (ADS)
Stepanov, V. A.; Khmelevskaya, V. S.; Bogdanov, N. Yu.; Gorchakov, K. A.
2011-10-01
The relationship between the structural state of adsorbed water, the crystal structure of the substances, and the solubility of the perindopril salt C19H32N2O5 · C4H11N in water was studied by IR spectroscopy and X-ray diffractometry. The high-frequency shift of the stretching vibrations of adsorbed water and the solubility depend on the crystal structure of the drug substance. A reversible chemical reaction occurred between the adsorbed water and the perindopril salt.
Fluctuations in the number of irreversibly adsorbed particles
NASA Astrophysics Data System (ADS)
Adamczyk, Zbigniew; Szyk-Warszyńska, Lilianna; Siwek, B.; Weroński, P.
2000-12-01
Fluctuations in the number of colloid particles adsorbed irreversibly under pure diffusion transport conditions were determined as a function of surface density and ionic strength of the suspension. The experiments were carried out for monodisperse polystyrene latex particles of micrometer size range adsorbing irreversibly at mica surface. The surface density of adsorbed particles at various areas was determined using the direct microscope observation method. A new experimental cell was used enabling in situ observations of particles adsorption under conditions of negligible gravity effects. It was found that the particle density fluctuations for high ionic strength were in a good agreement with the theoretical results derived from the random sequential adsorption (RSA) model. Also, the theoretical results stemming from the equilibrium scaled particle theory reflected the experimental data satisfactorily. For lower ionic strength a deviation from the hard sphere behavior was experimentally demonstrated. This effect due to the repulsive electrostatic interactions was interpreted in terms of the effective hard particle concept. The universal dependence of variance on particle density obtained in this way was found in a good agreement with the RSA model for all ionic strength. These results proved that fluctuations in particle density of monolayer formed under diffusional conditions differ fundamentally from these obtained under ballistic transport conditions.
The Wide Field/Planetary Camera 2 (WFPC-2) molecular adsorber
NASA Technical Reports Server (NTRS)
Barengoltz, Jack; Moore, Sonya; Soules, David; Voecks, Gerald
1995-01-01
A device has been developed at the Jet Propulsion Laboratory, California Institute of Technology, for the adsorption of contaminants inside a space instrument during flight. The molecular adsorber was developed for use on the Wide Field Planetary Camera 2, and it has been shown to perform at its design specifications in the WFPC-2. The basic principle of the molecular adsorber is a zeolite-coated ceramic honeycomb. The arrangement is efficient for adsorption and also provides the needed rigidity to retain the special zeolite coating during the launch vibrational environment. The adsorber, on other forms, is expected to be useful for all flight instruments sensitive to internal sources of contamination. Typically, some internal contamination is unavoidable. A common design solution is to increase the venting to the exterior. However, for truly sensitive instruments, the external contamination environment is more severe. The molecular adsorber acts as a one-way vent to solve this problem. Continued development is planned for this device.
Nanofiber adsorbents for high productivity continuous downstream processing.
Hardick, Oliver; Dods, Stewart; Stevens, Bob; Bracewell, Daniel G
2015-11-10
demonstrate the productivity of nanofiber adsorbents through rapid bind-elute cycle times of 7s which resulted in a 15-fold increase in productivity compared with packed bed resins. Reproducible performance of BSA purification was demonstrated using a 2-component protein solution of BSA and cytochrome c. The SMB system exploits the advantageous convective mass transfer properties of nanofiber adsorbents to provide productivities much greater than those achievable with conventional chromatography media.
NASA Astrophysics Data System (ADS)
Naz, R.; Khan, M. D.; Naeem, I.
2013-04-01
The conservation laws for (1+1)-dimensional non-linear generalized regularized long wave (GRLW) equation are derived via partial Noether approach after increasing its order. The GRLW equation is a third-order partial differential equation. We convert GRLW equation to fourth order equation by assuming new dependent variable v to be the derivative of original dependent variable u by setting either u=vx or u=vt. The partial Noether's approach is then used to derive the conservation laws. The derived conserved vectors are adjusted to satisfy the divergence relationship. Finally, the conservation laws are expressed in the variable u and they constitute the conservation laws for the third-order GRLW equation. The Lie point symmetries for GRLW equation are computed. The double reduction theory based on symmetry and its associated conserved vector is utilized and two independent exact solutions are obtained. Moreover, the Lie symmetry method is used to derive an invariant solution. One of the solutions obtained by the double reduction method is the same as derived by Lie symmetry method. The second solution constructed by the double reduction theory is not obtained by the Lie symmetry method. A similar analysis is performed for regularized long wave (RLW) and modified Benjamin-Bona-Mahoney (MBBM) equations.
Bayer Electrofilter Fines as Potential Se(VI) Adsorbents
NASA Astrophysics Data System (ADS)
Ayala, Julia; Fernández, Begoña
2015-11-01
Removal of Se(VI) from an aqueous solution under different conditions was investigated using Bayer electrofilter fines (BEFs), a waste from alumina production, as an adsorbent. Adsorption selenate was studied using batch adsorption experiments as a function of pH (2-12), contact time (0.08-30 h), adsorbent concentration (4-80 g/L), initial selenium concentration (5-203 mg/L), and ionic strength (0-0.1 M NaCl). The results showed that adsorption was significantly affected by pH Se(VI) having the highest affinity for BEFs at pH 3. Sorption Se(VI) reached equilibrium in 4 h. Increasing ionic strength decreased selenate sorption. The adsorption of Se(VI) onto BEFs was found to fit the Langmuir isotherm. Maximum selenium uptake values were calculated as 2.3613 mg/g and 1.5608 mg/g when using adsorbent concentrations of 20 g/L and 40 g/L, respectively.
Almeida, P. G. C.; Benilov, M. S.
2013-10-15
The work is aimed at advancing the multiple steady-state solutions that have been found recently in the theory of direct current (DC) glow discharges. It is shown that an account of detailed plasma chemistry and non-locality of electron transport and kinetic coefficients results in an increase of the number of multiple solutions but does not change their pattern. Multiple solutions are shown to exist for discharges in argon and helium provided that discharge pressure is high enough. This result indicates that self-organization in DC glow microdischarges can be observed not only in xenon, which has been the case until recently, but also in other plasma-producing gases; a conclusion that has been confirmed by recent experiments. Existence of secondary bifurcations can explain why patterns of spots grouped in concentric rings, observed in the experiment, possess in many cases higher number of spots in outer rings than in inner ones.
Matsumoto, M.; Arafune, J. ); Tanaka, H. ); Shiraishi, K. )
1992-11-01
A minimal {ital N}=1 supergravity SU(5) grand unified theory (GUT) is studied for a heavy top-quark mass ({ital m}{sub {ital t}}{ge}90 GeV). Renormalization-group equations are solved without neglecting the Yukawa couplings for the third generation of quarks and leptons. The solutions for mass parameters are expressed as linear combinations of the initial-value parameters of the model at the GUT scale and the coefficients are numerically obtained. This semianalytical expression of the solutions makes it easy to use the results for low-energy phenomenology. Approximate analytical solutions valid for small tan{beta} ({lt}8) are also given. Combining theoretical considerations with experimental restrictions due to the CERN {ital e}{sup +}{ital e{minus}} collider LEP, the Collider Detector at Fermilab (CDF), and the proton decay experiments of Kamiokande, we can show that the very limited supersymmetric parameter space remains allowed.
First-principles study of NO adsorbed Ni(100) surface.
Mu, X; Sun, X; Li, H M; Ding, Z J
2010-11-01
The geometric, electronic and magnetic properties of NO molecules adsorbed on the Ni(100) surface are investigated by the first-principles calculation on the basis of the density functional theory (DFT). The NO molecules are predicted to be chemisorbed at hollow site with an upright configuration at 0.125 ML and 0.5 ML coverages. After adsorption, the magnetic moment is significantly suppressed for surface Ni atom and almost quenched for NO molecule. This behavior can be reasonably explained by the difference of the backdonation process between the spin-up and spin-down electronic states, which is demonstrated by the spin-resolved differential charge density map.
Graphene symmetry-breaking with molecular adsorbates: modeling and experiment
NASA Astrophysics Data System (ADS)
Groce, M. A.; Hawkins, M. K.; Wang, Y. L.; Cullen, W. G.; Einstein, T. L.
2012-02-01
Graphene's structure and electronic properties provide a framework for understanding molecule-substrate interactions and developing techniques for band gap engineering. Controlled deposition of molecular adsorbates can create superlattices which break the degeneracy of graphene's two-atom unit cell, opening a band gap. We simulate scanning tunneling microscopy and spectroscopy measurements for a variety of organic molecule/graphene systems, including pyridine, trimesic acid, and isonicotinic acid, based on density functional theory calculations using VASP. We also compare our simulations to ultra-high vacuum STM and STS results.
Temperature programmed desorption of weakly bound adsorbates on Au(111)
NASA Astrophysics Data System (ADS)
Engelhart, Daniel P.; Wagner, Roman J. V.; Meling, Artur; Wodtke, Alec M.; Schäfer, Tim
2016-08-01
We have performed temperature programmed desorption (TPD) experiments to analyze the desorption kinetics of Ar, Kr, Xe, C2H2, SF6, N2, NO and CO on Au(111). We report desorption activation energies (Edes), which are an excellent proxy for the binding energies. The derived binding energies scale with the polarizability of the molecules, consistent with the conclusion that the surface-adsorbate bonds arise due to dispersion forces. The reported results serve as a benchmark for theories of dispersion force interactions of molecules at metal surfaces.
Ouyang, Runhai; Yan, Jiawei; Jensen, Palle S; Ascic, Erhad; Gan, Shiyu; Tanner, David; Mao, Bingwei; Niu, Li; Zhang, Jingdong; Tang, Chunguang; Hush, Noel S; Reimers, Jeffrey R; Ulstrup, Jens
2015-04-01
In situ scanning tunneling microscopy combined with density functional theory molecular dynamics simulations reveal a complex structure for the self-assembled monolayer (SAM) of racemic 2-butanethiol on Au(111) in aqueous solution. Six adsorbate molecules occupy a (10×√3)R30° cell organized as two RSAuSR adatom-bound motifs plus two RS species bound directly to face-centered-cubic and hexagonally close-packed sites. This is the first time that these competing head-group arrangements have been observed in the same ordered SAM. Such unusual packing is favored as it facilitates SAMs with anomalously high coverage (30%), much larger than that for enantiomerically resolved 2-butanethiol or secondary-branched butanethiol (25%) and near that for linear-chain 1-butanethiol (33%).
Removal of sulfamethazine by hypercrosslinked adsorbents in aquatic systems.
Grimmett, Maria E
2013-01-01
Four hundred tons of sulfamethazine are fed to livestock annually in North America to prevent disease and promote growth, but most of the drug is excreted unmetabolized into the environment. Because of slow degradation and high mobility, sulfamethazine contaminates groundwater supplies and causes aquatic ecosystem damage. Current water treatment methods to remove pharmaceuticals are not universally effective and have considerable limitations, which necessitate newer remediation techniques. Hypercrosslinked adsorbents, polystyrene polymers 100% crosslinked with methylene bridges, show promise because of high surface areas, high mechanical strength, and regenerable properties. This study screened four Purolite hypercrosslinked adsorbents (MN152, MN250, PAD400, and PAD600) to remove sulfamethazine from contaminated water and then characterized the most efficient resin, MN250, with batch adsorption and desorption experiments to optimize its use. Sulfamethazine adsorption onto MN250 displayed an L-class isotherm shape consistent with monolayer adsorption, negligible solute-solute interactions at the adsorbent surface, and decreasing activation energies of desorption with increasing surface coverage. MN250 had a maximum experimental adsorption capacity of 111 mg g, showing high correlation to the Langmuir and Freundlich models. Adsorption kinetics revealed prolonged adsorption over 59 h and were best described by Ho's pseudo-second-order model. There was minimal desorption from MN250 in distilled water, indicating an irreversible adsorption process. MN250's high capacity for sulfamethazine adsorption, minimal desorption in water, and ability to be regenerated make it a practical solution for sulfamethazine removal in areas that have contaminated groundwater supplies (e.g., areas near concentrated livestock operations), especially as current treatment methods have significant drawbacks.
Evaluating of arsenic(V) removal from water by weak-base anion exchange adsorbents.
Awual, M Rabiul; Hossain, M Amran; Shenashen, M A; Yaita, Tsuyoshi; Suzuki, Shinichi; Jyo, Akinori
2013-01-01
Arsenic contamination of groundwater has been called the largest mass poisoning calamity in human history and creates severe health problems. The effective adsorbents are imperative in response to the widespread removal of toxic arsenic exposure through drinking water. Evaluation of arsenic(V) removal from water by weak-base anion exchange adsorbents was studied in this paper, aiming at the determination of the effects of pH, competing anions, and feed flow rates to improvement on remediation. Two types of weak-base adsorbents were used to evaluate arsenic(V) removal efficiency both in batch and column approaches. Anion selectivity was determined by both adsorbents in batch method as equilibrium As(V) adsorption capacities. Column studies were performed in fixed-bed experiments using both adsorbent packed columns, and kinetic performance was dependent on the feed flow rate and competing anions. The weak-base adsorbents clarified that these are selective to arsenic(V) over competition of chloride, nitrate, and sulfate anions. The solution pH played an important role in arsenic(V) removal, and a higher pH can cause lower adsorption capacities. A low concentration level of arsenic(V) was also removed by these adsorbents even at a high flow rate of 250-350 h(-1). Adsorbed arsenic(V) was quantitatively eluted with 1 M HCl acid and regenerated into hydrochloride form simultaneously for the next adsorption operation after rinsing with water. The weak-base anion exchange adsorbents are to be an effective means to remove arsenic(V) from drinking water. The fast adsorption rate and the excellent adsorption capacity in the neutral pH range will render this removal technique attractive in practical use in chemical industry.
Gun'ko, V M; Turov, V V; Zarko, V I; Nychiporuk, Y M; Goncharuk, E V; Pakhlov, E M; Yurchenko, G R; Kulik, T V; Palyanytsya, B B; Borodavka, T V; Krupskaya, T V; Leboda, R; Skubiszewska-Zieba, J; Osovskii, V D; Ptushinskii, Y G; Turov, A V
2008-07-01
The structural and adsorption characteristics of polymer adsorbent LiChrolut EN and the behavior of adsorbed water and water/organic mixtures were studied using adsorption, microcalorimetry, transmission and scanning electron microscopy, mass spectrometry, infrared spectroscopy, 1H NMR spectroscopy with layer-by-layer freezing-out of liquids (190-273 K), and thermally stimulated depolarization current method (90-265 K). This adsorbent is characterized by large specific surface area (approximately 1500 m2/g) and pore volume (0.83 cm3/g) with a major contribution of narrow pores (R<10 nm) of a complicated shape (long hysteresis loop is in nitrogen adsorption-desorption isotherm). The adsorbent includes aromatic and aliphatic structures and oxygen-containing functionalities and can effectively adsorb organics and water/organic mixtures. On co-adsorption of water and organics (dimethyl sulfoxide, chloroform, methane), there is a weak influence of one on another adsorbate due to their poor mixing in pores. Weakly polar chloroform displaces a fraction of water from narrow pores. These effects can explain high efficiency of the adsorbent in solid-phase extraction of organics from aqueous solutions. The influence of structural features of several carbon and polymer adsorbents on adsorbed nitrogen, water and water/organics is compared on the basis of the adsorption and 1H NMR data. PMID:18440015
NASA Astrophysics Data System (ADS)
Schreckenberg, Jens M. A.; Dufal, Simon; Haslam, Andrew J.; Adjiman, Claire S.; Jackson, George; Galindo, Amparo
2014-09-01
An improved formulation of the extension of the statistical associating fluid theory for potentials of variable range to electrolytes (SAFT-VRE) is presented, incorporating a representation for the dielectric constant of the solution that takes into account the temperature, density and composition of the solvent. The proposed approach provides an excellent correlation of the dielectric-constant data available for a number of solvents including water, representative alcohols and carbon dioxide, and it is shown that the methodology can be used to treat mixed-solvent electrolyte solutions. Models for strong electrolytes of the metal-halide family are considered here. The salts are treated as fully dissociated and ion-specific interaction parameters are presented. Vapour pressure, density, and mean ionic activity coefficient data are used to determine the ion-ion and solvent-ion parameters, and mixed-salt electrolyte solutions (brines) are then treated predictively. We find that the resulting intermolecular potential models follow physical trends in terms of energies and ion sizes with a close relationship observed with well-established ionic diameters. A good description is obtained for the densities, mean ionic activity coefficients, and vapour pressures of the electrolyte solutions studied. The theory is also seen to provide excellent predictions of the osmotic coefficient and of the depression of the freezing temperature, and provides a qualitative estimate of the solvation free energy. The vapour pressure of aqueous brines is predicted accurately, as is the density of these solutions, although not at the highest pressures considered. Calculations for the vapour-liquid and liquid-liquid equilibria of salts in water+methanol and water+n-butan-1-ol are presented. In addition, it is shown that the salting-out of carbon dioxide in sodium chloride solutions is captured well using a predictive model.
Removal of heavy metal ions from water by using calcined phosphate as a new adsorbent.
Aklil, A; Mouflih, M; Sebti, S
2004-08-30
Calcined phosphate (CP) has been employed in our laboratories as a heterogeneous catalyst in a variety of reactions. In this study, CP was evaluated as a new product for removal of heavy metals from aqueous solution. Removal of Pb2+, Cu2+, and Zn2+ on the CP was investigated in batch experiments. The kinetic of lead on CP adsorption efficiency and adsorption process were evaluated and analysed using the theories of Langmuir and Freundlich. The influence of pH was studied. The adsorption capacity obtained at pH 5 were 85.6, 29.8, and 20.6 mg g(-1) for Pb2+, Cu2+ and Zn2+, respectively. We hypothesize at pH 2 and 3, the dissolution of CP and precipitation of a fluoropyromorphite for lead and the formation of solid-solution type fluorapatite for copper. The results obtained show that CP is a good adsorbent for these toxic heavy metals. The abundance of natural phosphate, its low price and non-aggressive nature towards the environment are advantage for its utilisation in point of view of wastewater and wastes clean up.
Anisotropic orientational motion of molecular adsorbates at the air-water interface
Zimdars, D.; Dadap, J.I.; Eisenthal, K.B.; Heinz, T.F.
1999-04-29
The ultrafast orientational motions of coumarin 314 (C314) adsorbed at the air/water interface were investigated by time-resolved surface second harmonic generation (TRSHG). The theory and method of using TRSHG to detect both out-of-plane and in-plane orientational motions are discussed. The interfacial solute motions were found to be anisotropic, with differing out-of-plane and in-plane reorientation time constants. This report presents the first direct observation of in-plane orientational motion of a molecule (C314) at the air/water interface using TRSHG. The in-plane reorientation time constant is 600 {+-} 40 ps. The out-of-plane reorientation time constant is 350 {+-} 20 ps. The out-of-plane orientational motion of C314 is similar to the previous results on rhodamine 6G at the air/water interface which indicated increased interfacial friction compared with bulk aqueous solution. The surface reorientation times are 2--3 times slower than the bulk isotropic orientational diffusion time.
Kim, Hyoungsoo; Boulogne, François; Um, Eujin; Jacobi, Ian; Button, Ernie; Stone, Howard A
2016-03-25
Surface coatings and patterning technologies are essential for various physicochemical applications. In this Letter, we describe key parameters to achieve uniform particle coatings from binary solutions. First, multiple sequential Marangoni flows, set by solute and surfactant simultaneously, prevent nonuniform particle distributions and continuously mix suspended materials during droplet evaporation. Second, we show the importance of particle-surface interactions that can be established by surface-adsorbed macromolecules. To achieve a uniform deposit in a binary mixture, a small concentration of surfactant and surface-adsorbed polymer (0.05 wt% each) is sufficient, which offers a new physicochemical avenue for control of coatings.
PERVAPORATION USING ADSORBENT-FILLED MEMBRANES
Membranes containing selective fillers, such as zeolites and activated carbon, can improve the separation by pervaporation. Applications of adsorbent-filled membranes in pervaporation have been demonstrated by a number of studies. These applications include removal of organic co...
Infrared Analysis Of Enzymes Adsorbed Onto Model Surfaces
NASA Astrophysics Data System (ADS)
Story, Gloria M.; Rauch, Deborah S.; Brode, Philip F.; Marcott, Curtis A.
1989-12-01
The adsorption of the enzymes, subtilisin BPN' and lysozyme, onto model surfaces was examined using attenuated total reflectance (ATR) infrared (IR) spectroscopy. Using a cylindrical internal reflection (CIRcle) cell with a Germanium (Ge) internal reflection element (IRE), model hydrophilic surfaces were made by plasma cleaning the IRE and model hydrophobic surfaces were made by precoating the IRE with a thin film of polystyrene. Gas chromatography (GC)-IR data collection software was used to monitor adsorption kinetics during the first five minutes after injection of the enzyme into the CIRcle cell. It was found that for both lysozyme and BPN', most of the enzyme that was going to adsorb onto the model surface did so within ten seconds after injection. Nearly an order-of-magnitude more BPN' adsorbed on the hydrophobic Ge surface than the hydrophilic one, while lysozyme adsorbed somewhat more strongly to the hydrophilic Ge surface. Overnight, the lysozyme layer continued to increase in thickness, while BPN' maintained its initial coverage. The appearance of carboxylate bands in some of the adsorbed BPN' spectra suggests the occurrence of peptide bond hydrolysis. A Au/Pd coating on the CIRcle cell o-rings had a significant effect on the adsorption of BPN'. (This coating was applied in an attempt to eliminate interfering Teflon absorption bands.) An apparent electrochemical reaction occurred, involving BPN', Ge, Au/Pd, and the salt solution used to stabilize BPN'. The result of this reaction was enhanced adsorption of the enzyme around the coated o-rings, etching of the Ge IRE at the o-ring site, and some autolysis of the enzyme. No such reaction was observed with lysozyme.
Mobilization of arsenite by dissimilatory reduction of adsorbed arsenate
Zobrist, J.; Dowdle, P.R.; Davis, J.A.; Oremland, R.S.
2000-01-01
Sulfurospirillum barnesii is capable of anaerobic growth using ferric iron or arsenate as electron acceptors. Cell suspensions of S. barnesii were able to reduce arsenate to arsenite when the former oxyanion was dissolved in solution, or when it was adsorbed onto the surface of ferrihydrite, a common soil mineral, by a variety of mechanisms (e.g., coprecipitation, presorption). Reduction of Fe(III) in ferrihydrite to soluble Fe(II) also occurred, but dissolution of ferrihydrite was not required in order for adsorbed arsenate reduction to be achieved. This was illustrated by bacterial reduction of arsenate coprecipitated with aluminum hydroxide, a mineral that does not undergo reductive dissolution. The rate of arsenate reduction was influenced by the method in which arsenate became associated with the mineral phases and may have been strongly coupled with arsenate desorption rates. The extent of release of arsenite into solution was governed by adsorption of arsenite onto the ferrihydrite or alumina phases. The results of these experiments have interpretive significance to the mobilization of arsenic in large alluvial aquifers, such as those of the Ganges in India and Bangladesh, and in the hyporheic zones of contaminated streams.Sulfurospirillum barnesii is capable of anaerobic growth using ferric iron or arsenate as electron acceptors. Cell suspensions of S. barnesii were able to reduce arsenate to arsenite when the former oxyanion was dissolved in solution, or when it was adsorbed onto the surface of ferrihydrite a common soil mineral, by a variety of mechanisms (e.g., coprecipitation, presorption). Reduction of Fe(III) in ferrihydrite to soluble Fe(II) also occurred, but dissolution of ferrihydrite was not required in order for adsorbed arsenate reduction to be achieved. This was illustrated by bacterial reduction of arsenate coprecipitated with aluminum hydroxide, a mineral that does not undergo reductive dissolution. The rate of arsenate reduction was
Regenerable activated bauxite adsorbent alkali monitor probe
Lee, Sheldon H. D.
1992-01-01
A regenerable activated bauxite adsorber alkali monitor probe for field applications to provide reliable measurement of alkali-vapor concentration in combustion gas with special emphasis on pressurized fluidized-bed combustion (PFBC) off-gas. More particularly, the invention relates to the development of a easily regenerable bauxite adsorbent for use in a method to accurately determine the alkali-vapor content of PFBC exhaust gases.
Regenerable activated bauxite adsorbent alkali monitor probe
Lee, S.H.D.
1992-12-22
A regenerable activated bauxite adsorber alkali monitor probe for field applications to provide reliable measurement of alkali-vapor concentration in combustion gas with special emphasis on pressurized fluidized-bed combustion (PFBC) off-gas. More particularly, the invention relates to the development of a easily regenerable bauxite adsorbent for use in a method to accurately determine the alkali-vapor content of PFBC exhaust gases. 6 figs.
Mesoporous Silica: A Suitable Adsorbent for Amines
2009-01-01
Mesoporous silica with KIT-6 structure was investigated as a preconcentrating material in chromatographic systems for ammonia and trimethylamine. Its adsorption capacity was compared to that of existing commercial materials, showing its increased adsorption power. In addition, KIT-6 mesoporous silica efficiently adsorbs both gases, while none of the employed commercial adsorbents did. This means that KIT-6 Mesoporous silica may be a good choice for integrated chromatography/gas sensing micro-devices. PMID:20628459
Hydrophobic Porous Material Adsorbs Small Organic Molecules
NASA Technical Reports Server (NTRS)
Sharma, Pramod K.; Hickey, Gregory S.
1994-01-01
Composite molecular-sieve material has pore structure designed specifically for preferential adsorption of organic molecules for sizes ranging from 3 to 6 angstrom. Design based on principle that contaminant molecules become strongly bound to surface of adsorbent when size of contaminant molecules is nearly same as that of pores in adsorbent. Material used to remove small organic contaminant molecules from vacuum systems or from enclosed gaseous environments like closed-loop life-support systems.
Effect of colloidal particle size on adsorbed monodisperse and bidisperse monolayers.
Rosenberg, Rachel T; Dan, Nily
2011-07-19
Coating hydrogel films or microspheres by an adsorbed colloidal shell is one synthesis method for forming colloidosomes. The colloidal shell allows control of the release rate of encapsulated materials, as well as selective transport. Previous studies found that the packing density of self-assembled, adsorbed colloidal monolayers is independent of the colloidal particle size. In this paper we develop an equilibrium model that correlates the packing density of charged colloidal particles in an adsorbed shell to the particle dimensions in monodisperse and bidisperse systems. In systems where the molar concentration in solution is fixed, the increase in adsorption energy with increasing particle size leads to a monotonic increase in the monolayer packing density with particle radius. However, in systems where the mass fraction of the particles in the adsorbing solutions is fixed, increasing particle size also reduces the molar concentration of particles in solution, thereby reducing the probability of adsorption. The result is a nonmonotonic dependence of the packing density in the adsorbed layer on the particle radius. In bidisperse monolayers composed of two particle sizes, the packing density in the layer increases significantly with size asymmetry. These results may be utilized to design the properties of colloidal shells and coatings to achieve specific properties such as transport rate and selectivity.
Removal of phosphate from water using six Al-, Fe-, and Al-Fe-modified bentonite adsorbents.
Shanableh, Abdallah M; Elsergany, Moetaz M
2013-01-01
This study was part of a larger effort that involves evaluating alternatives to upgrading secondary treatment systems in the United Arab Emirates for the removal of nutrients. In this study, six modified bentonite (BNT) phosphate adsorbents were prepared using solutions that contained hydroxy-polycations of aluminum (Al-BNT), iron (Fe-BNT), and mixtures of aluminum and iron (Al-Fe-BNT). The adsorption kinetics and capacities of the six adsorbents were evaluated, and the adsorbents were used to remove phosphorus from synthetic phosphate solutions and from treated wastewater. The experimental adsorption kinetics results were well represented by the pseudo-second-order kinetic model, with R(2) values ranging from 0.99 to 1.00. Similarly, the experimental equilibrium adsorption results were well represented by the Freundlich and Langmuir isotherms, with R(2) values ranging from 0.98 to 1.00. The adsorption capacities of the adsorbents were dependent on the BNT preparation conditions; the types, quantities and combination of metals used; BNT particle size; and adsorption pH. The Langmuir maximum adsorption capacities of the six adsorbents ranged from 8.9-14.5 mg P/g-BNT. The results suggested that the BNT preparations containing Fe alone or in combination with Al achieved higher adsorption capacities than the preparations containing only Al. However, the Al-BNT preparations exhibited higher adsorption rates than the Fe-BNT preparation. Three of the six adsorbents were used to remove phosphate from secondarily treated wastewater samples, and the removal results were comparable to those obtained using synthetic phosphate solutions. The BNT adsorbents also exhibited adequate settling characteristics and significant regeneration potential.
Ruas, Alexandre; Guilbaud, Philippe; Den Auwer, Christophe; Moulin, Christophe; Simonin, Jean-Pierre; Turq, Pierre; Moisy, Philippe
2006-10-19
This work is aimed at a predictive description of the thermodynamic properties of actinide(III) salt solutions at high concentration and 25 degrees C. A new solution of the binding mean spherical approximation (BIMSA) theory, based on the Wertheim formalism, for taking into account 1:1 and also 1:2 complex formation, is used to reproduce, from a simple procedure, experimental osmotic coefficient variation with concentration for three binary salt solutions of the same lanthanide(III) cation: dysprosium(III) perchlorate, nitrate, and chloride. The relevance of the fitted parameters is discussed, and their values are compared with available literature values. UV-vis/near-IR, time-resolved laser-induced fluorescence spectroscopy experiments, and molecular dynamics (MD) calculations were conducted for dilute to concentrated solutions (ca. 3 mol.kg-1) for a study of the microscopic behavior of DyCl3 binary solutions. Coupling MD calculations and extended X-ray absorption fine structure led to the determination of reliable distances. The MD results were used for a discussion of the parameters used in the BIMSA.
Zhu, Zengyin; Xie, Jiawen; Zhang, Mancheng; Zhou, Qing; Liu, Fuqiang
2016-07-01
Adsorption is an efficient method for removal of pharmaceuticals and personal care products (PPCPs). Magnetic resins are efficient adsorbents for water treatment and exhibit potential for PPCP removal. In this study, the magnetic hypercrosslinked resin Q100 was used for adsorption of PPCPs. The adsorption behavior of this resin was compared with those of two activated carbons, namely, Norit and F400D. Norit exhibited the fastest adsorption kinetics, followed by Q100. Norit featured a honeycomb shape and long-range ordered pore channels, which facilitated the diffusion of PPCPs. Moreover, the large average pore size of Q100 reduced diffusion resistance. The adsorbed amounts of 11 PPCPs on the three adsorbents increased with increasing adsorbate hydrophobicity. For Q100, a significant linear correlation was observed between the adsorption performance for PPCPs and hydrophobicity (logD value) of adsorbates (R(2) = 0.8951); as such, PPCPs with high logD values (>1.69) could be efficiently removed. Compared with those of Norit and F400D, the adsorption performance of Q100 was less affected by humic acid because of the dominant hydrophobic interaction. Furthermore, Q100 showed improved regeneration performance, which renders it promising for PPCP removal in practical applications. PMID:27131811
Shen, Jianqi; Jia, Xiaowei
2013-08-10
Diffraction of an infinitely long circular cylinder normally illuminated by a plane wave is discussed from the classical Mie theory. A rigorous expression of the diffracted light is obtained, which is simply characterized by a factor (θ/2)/sin(θ/2) and the sinc function sin(αθ)/(αθ). Numerical calculation shows an apparent difference between our results and those from scalar wave diffraction theory, especially in large diffraction angles. The factor (θ/2)/sin(θ/2) is introduced into the diffracted light by a sphere, which leads to an alternative approximation of the diffracted light.
Zhang, Zhan; Fenter, Paul; Kelly, Shelly D; Catalano, Jeffery G.; Bandura, Andrei V.; Kubicki, James D.; Sofo, Jorge O.; Wesolowski, David J; Machesky, Michael L.; Sturchio, N. C.; Bedzyk, Michael J.
2006-01-01
Adsorption of Zn{sup 2+} at the rutile TiO{sub 2} (110)-aqueous interface was studied with Bragg-reflection X-ray standing waves (XSW), polarization-dependent surface extended X-ray absorption fine structure (EXAFS) spectroscopy, and density functional theory (DFT) calculations to understand the interrelated issues of adsorption site, its occupancy, ion-oxygen coordination and hydrolysis. At pH 8, Zn{sup 2+} was found to adsorb as an inner-sphere complex at two different sites, i.e., monodentate above the bridging O site and bidentate between two neighboring terminal O sites. EXAFS results directly revealed a four or fivefold first shell coordination environment for adsorbed Zn{sup 2+} instead of the sixfold coordination found for aqueous species at this pH. DFT calculations confirmed the energetic stability of a lower coordination environment for the adsorbed species and revealed that the change to this coordination environment is correlated with the hydrolysis of adsorbed Zn{sup 2+}. In addition, the derived adsorption locations and the occupancy factors of both sites from three methods agree well, with some quantitative discrepancies in the minor site location among the XSW, EXAFS, and DFT methods. Additional XSW measurements showed that the adsorption sites of Zn{sup 2+} were unchanged at pH 6. However, the Zn{sup 2+} partitioning between the two sites changed substantially, with an almost equal distribution between the two types of sites at pH 6 compared to predominantly monodentate occupation at pH 8.
Zhang, Yue; Pan, Kang; Zhong, Qixin
2013-09-25
Removing annatto from cheese whey without bleaching has potential to improve whey protein quality. In this work, the potential of two activated carbon products and multiwalled carbon nanotubes (CNT) was studied for extracting annatto (norbixin) in aqueous solutions. Batch adsorption experiments were studied for the effects of solution pH, adsorbent mass, contact duration, and ionic strength. The equilibrium adsorption data were observed to fit both Langmuir and Freundlich isotherm models. The thermodynamic parameters estimated from adsorption isotherms demonstrated that the adsorption of norbixin on three adsorbents is exothermic, and the entropic contribution differs with adsorbent structure. The adsorption kinetics, with CNT showing a higher rate than activated carbon, followed the pseudo first order and second order rate expressions and demonstrated the significance of intraparticle diffusion. Electrostatic interactions were observed to be significant in the adsorption. The established adsorption parameters may be used in the dairy industry to decolorize cheese whey without applying bleaching agents.
Goto, Tatsuru; Amano, Yoshimasa; Machida, Motoi; Imazeki, Fumio
2015-01-01
In this study, introduction of acidic functional groups onto a carbon surface and their removal were carried out through two oxidation methods and outgassing to investigate the adsorption mechanism of aromatic compounds which have different polarity (benzene and nitrobenzene). Adsorption experiments for these aromatics in aqueous solution and n-hexane solution were conducted in order to obtain the adsorption isotherms for commercial activated carbon (BAC) as a starting material, its two types of oxidized BAC samples (OXs), and their outgassed samples at 900 °C (OGs). Adsorption and desorption kinetics of nitrobenzene for the BAC, OXs and OGs in aqueous solution were also examined. The results showed that the adsorption of benzene molecules was significantly hindered by abundant acidic functional groups in aqueous solution, whereas the adsorbed amount of nitrobenzene on OXs gradually increased as the solution concentration increased, indicating that nitrobenzene can adsorb favourably on a hydrophilic surface due to its high dipole moment, in contrast to benzene. In n-hexane solution, it was difficult for benzene to adsorb on any sample owing to the high affinity between benzene and n-hexane solvent. On the other hand, adsorbed amounts of nitrobenzene on OXs were larger than those of OGs in n-hexane solution, implying that nitrobenzene can adsorb two adsorption sites, graphene layers and surface acidic functional groups. The observed adsorption and desorption rate constants of nitrobenzene on the OXs were lower than those on the BAC due to disturbance of diffusion by the acidic functional groups.
Meng, Pingping; Deng, Shubo; Lu, Xinyu; Du, Ziwen; Wang, Bin; Huang, Jun; Wang, Yujue; Yu, Gang; Xing, Baoshan
2014-12-01
Hydrophobic interaction has been considered to be responsible for adsorption of perfluorooctanesulfonate (PFOS) on the surface of hydrophobic adsorbents, but the long C-F chain in PFOS is not only hydrophobic but also oleophobic. In this study, for the first time we propose that air bubbles on the surface of hydrophobic carbonaceous adsorbents play an important role in the adsorption of PFOS. The level of adsorption of PFOS on carbon nanotubes (CNTs), graphite (GI), graphene (GE), and powdered activated carbon (PAC) decreases after vacuum degassing. Vacuum degassing time and pressure significantly affect the removal of PFOS by these adsorbents. After vacuum degassing at 0.01 atm for 36 h, the extent of removal of PFOS by the pristine CNTs and GI decreases 79% and 74%, respectively, indicating the main contribution of air bubbles to PFOS adsorption. When the degassed solution is recontacted with air during the adsorption process, the removal of PFOS recovers to the value obtained without vacuum degassing, further verifying the key role of air bubbles in PFOS adsorption. By theoretical calculation, the distribution of PFOS in air bubbles on the adsorbent surfaces is discussed, and a new schematic sorption model of PFOS on carbonaceous adsorbents in the presence of air bubbles is proposed. The accumulation of PFOS at the interface of air bubbles on the adsorbents is primarily responsible for its adsorption, providing a new mechanistic insight into the transport, fate, and removal of PFOS. PMID:25365738
Preparations of PAN-based adsorbers for separation of cesium and cobalt from radioactive wastes.
Nilchi, A; Atashi, H; Javid, A H; Saberi, R
2007-05-01
Ion-exchange adsorbers are widely used for radioisotope separation, as well as for the removal of hazardous fission products from aqueous waste prior to discharge to the environment. Inorganic exchangers are of particular interest because of their resistance to radiolytic damage and selectivity for specific fission products. Composite inorganic-organic adsorbers represent a group of inorganic ion exchangers modified by using binding organic material, polyacrylonitrile, for preparation of larger size particles with higher granular strength. At the same time, kinetics of ion exchange and sorption capacity of such composite adsorbers are not influenced by the binding polymer. The contents of active component in composite adsorber were varied over a very broad range of 5-95% of the dry weight of the composite adsorber, and tested for separation and concentration of various stimulated wastes. Three different inorganic sorbents, granular hexacyanoferrate-based ion exchanger, were developed for the removal of Cs and Co ions from waste solutions containing different complexing agents as detergents. Radiation and thermal stability studies show that these adsorbents can be used for medium-active waste treatment. PMID:17270450
Phosphorylated cellulose triacetate-silica composite adsorbent for recovery of heavy metal ion.
Srivastava, Niharika; Thakur, Amit K; Shahi, Vinod K
2016-01-20
Phosphorylated cellulose triacetate (CTA)/silica composite adsorbent was prepared by acid catalyzed sol-gel method using an inorganic precursor (3-aminopropyl triethoxysilane (APTEOS)). Reported composite adsorbent showed comparatively high adsorption capacity for Ni(II) in compare with different heavy metal ions (Cu(2+), Ni(2+), Cd(2+) and Pb(2+)). For Ni(II) adsorption, effect of time, temperature, pH, adsorbent dose and adsorbate concentration were investigated; different kinetic models were also evaluated. Thermodynamic parameters such as ΔG°, ΔH° and ΔS° were also estimated and equilibrium adsorption obeyed Langmuir and Freundlich isotherms. Developed adsorbent exhibited about 78.8% Ni(II) adsorption at pH: 6 and a suitable candidate for the removal of Ni(II) ions from wastewater. Further, about 65.5% recovery of adsorbed Ni(II) using EDTA solution was demonstrated, which suggested effective recycling of the functionalized beads would enable it to be used in the treatment of contaminated water in industry. PMID:26572476
Low-cost magnetic adsorbent for As(III) removal from water: adsorption kinetics and isotherms.
Kango, Sarita; Kumar, Rajesh
2016-01-01
Magnetite nanoparticles as adsorbent for arsenic (As) were coated on sand particles. The coated sand was used for the removal of highly toxic element 'As(III)' from drinking water. Here, batch experiments were performed with the variation of solution pH, adsorbent dose, contact time and initial arsenic concentration. The adsorbent showed significant removal efficiency around 99.6 % for As(III). Analysis of adsorption kinetics revealed that the adsorbent follows pseudo-second-order kinetics model showing R (2) = 0.999, whereas for pseudo-first-order kinetics model, the value of R (2) was 0.978. In the case of adsorption equilibrium, the data is well fitted with Langmuir adsorption isotherm model (R (2) > 0.99), indicating monolayer adsorption of As(III) on the surface of adsorbent. The existence of commonly present ions in water influences the removal efficiency of As(III) minutely in the following order PO4 (3-) > HCO3 (-) > Cl(-) > SO4 (2-). The obtained adsorbent can be used to overcome the problem of water filtration in rural areas. Moreover, as the nano-magnetite is coated on the sand, it avoids the problem of extraction of nanoparticles from treated water and can easily be removed by a simple filtration process. PMID:26711813
Meng, Pingping; Deng, Shubo; Lu, Xinyu; Du, Ziwen; Wang, Bin; Huang, Jun; Wang, Yujue; Yu, Gang; Xing, Baoshan
2014-12-01
Hydrophobic interaction has been considered to be responsible for adsorption of perfluorooctanesulfonate (PFOS) on the surface of hydrophobic adsorbents, but the long C-F chain in PFOS is not only hydrophobic but also oleophobic. In this study, for the first time we propose that air bubbles on the surface of hydrophobic carbonaceous adsorbents play an important role in the adsorption of PFOS. The level of adsorption of PFOS on carbon nanotubes (CNTs), graphite (GI), graphene (GE), and powdered activated carbon (PAC) decreases after vacuum degassing. Vacuum degassing time and pressure significantly affect the removal of PFOS by these adsorbents. After vacuum degassing at 0.01 atm for 36 h, the extent of removal of PFOS by the pristine CNTs and GI decreases 79% and 74%, respectively, indicating the main contribution of air bubbles to PFOS adsorption. When the degassed solution is recontacted with air during the adsorption process, the removal of PFOS recovers to the value obtained without vacuum degassing, further verifying the key role of air bubbles in PFOS adsorption. By theoretical calculation, the distribution of PFOS in air bubbles on the adsorbent surfaces is discussed, and a new schematic sorption model of PFOS on carbonaceous adsorbents in the presence of air bubbles is proposed. The accumulation of PFOS at the interface of air bubbles on the adsorbents is primarily responsible for its adsorption, providing a new mechanistic insight into the transport, fate, and removal of PFOS.
Preparations of PAN-based adsorbers for separation of cesium and cobalt from radioactive wastes.
Nilchi, A; Atashi, H; Javid, A H; Saberi, R
2007-05-01
Ion-exchange adsorbers are widely used for radioisotope separation, as well as for the removal of hazardous fission products from aqueous waste prior to discharge to the environment. Inorganic exchangers are of particular interest because of their resistance to radiolytic damage and selectivity for specific fission products. Composite inorganic-organic adsorbers represent a group of inorganic ion exchangers modified by using binding organic material, polyacrylonitrile, for preparation of larger size particles with higher granular strength. At the same time, kinetics of ion exchange and sorption capacity of such composite adsorbers are not influenced by the binding polymer. The contents of active component in composite adsorber were varied over a very broad range of 5-95% of the dry weight of the composite adsorber, and tested for separation and concentration of various stimulated wastes. Three different inorganic sorbents, granular hexacyanoferrate-based ion exchanger, were developed for the removal of Cs and Co ions from waste solutions containing different complexing agents as detergents. Radiation and thermal stability studies show that these adsorbents can be used for medium-active waste treatment.
Low-cost magnetic adsorbent for As(III) removal from water: adsorption kinetics and isotherms.
Kango, Sarita; Kumar, Rajesh
2016-01-01
Magnetite nanoparticles as adsorbent for arsenic (As) were coated on sand particles. The coated sand was used for the removal of highly toxic element 'As(III)' from drinking water. Here, batch experiments were performed with the variation of solution pH, adsorbent dose, contact time and initial arsenic concentration. The adsorbent showed significant removal efficiency around 99.6 % for As(III). Analysis of adsorption kinetics revealed that the adsorbent follows pseudo-second-order kinetics model showing R (2) = 0.999, whereas for pseudo-first-order kinetics model, the value of R (2) was 0.978. In the case of adsorption equilibrium, the data is well fitted with Langmuir adsorption isotherm model (R (2) > 0.99), indicating monolayer adsorption of As(III) on the surface of adsorbent. The existence of commonly present ions in water influences the removal efficiency of As(III) minutely in the following order PO4 (3-) > HCO3 (-) > Cl(-) > SO4 (2-). The obtained adsorbent can be used to overcome the problem of water filtration in rural areas. Moreover, as the nano-magnetite is coated on the sand, it avoids the problem of extraction of nanoparticles from treated water and can easily be removed by a simple filtration process.
Retention of radium from thermal waters on sand filters and adsorbents.
Elejalde, C; Herranz, M; Idoeta, R; Legarda, F; Romero, F; Baeza, A
2007-06-18
This study was focussed on laboratory experiences of retention of radium from one thermal water on sand filters and adsorbents, trying to find an easy method for the elimination in drinkable waters polluted with this natural radio-nuclide. A thermal water from Cantabria (Spain) was selected for this work. Retention experiences were made with columns of 35 mm of diameter containing 15 cm layers of washed river sand or 4 cm layers of zeolite A3, passing known volumes of thermal water at flows between 4 and 40 ml/min with control of the retained radium by determining the amount in the water after the treatment. The statistical analysis of data suggests that retention depends on the flow and the volume passed through the columns. As additional adsorbents were used kaolin and a clay rich in illite. Jar-test experiences were made agitating known weights of adsorbents with the selected thermal water, with addition of flocculants and determination of radium in filtrated water after the treatment. Data suggest that retention is related to the weight of adsorbent used, but important quantities of radium seem remain in solution for higher amounts of adsorbents, according to the statistical treatment of data. The elution of retained radium from columns or adsorbents, previously used in experiences, should be the aim of a future research.
NASA Astrophysics Data System (ADS)
Jordan, Pascual; Ehlers, Jürgen; Sachs, Rainer K.
2013-12-01
This is an English translation of a paper by Pascual Jordan, Juergen Ehlers and Rainer Sachs, first published in 1961 in the proceedings of the Academy of Sciences and Literature in Mainz (Germany). The original paper was part 2 of a five-part series of articles containing the first summary of knowledge about exact solutions of Einstein's equations found until then. (Parts 1 and 4 of the series have already been reprinted, parts 3 and 5 will be printed as Golden Oldies in near future.) This second paper discusses the geometry of geodesic null congruences, the algebraic classification of the Weyl tensor by spinor methods, and applies these to a study of the propagation of gravitational and electromagnetic radiation. It has been selected by the Editors of General Relativity and Gravitation for republication in the Golden Oldies series of the journal. The republication is accompanied by an editorial note written by Malcolm A. H. MacCallum and Wolfgang Kundt.
ERIC Educational Resources Information Center
Fulcher, Lewis P.
1979-01-01
Presents an exact solution to the nonlinear Faraday's law problem of a rod sliding on frictionless rails with resistance. Compares the results with perturbation calculations based on the methods of Poisson and Pincare and of Kryloff and Bogoliuboff. (Author/GA)
NASA Astrophysics Data System (ADS)
Nogovitsin, E. A.; Budkov, Yu. A.
2012-04-01
In this work we continue to develop a field-theoretic methodology, which combines the technique of Gaussian equivalent representation for the calculation of functional integrals with the continuous Gaussian thread model of flexible polymers for solving statistical-mechanical problems of polyelectrolyte solutions. We present new analytic expressions for the osmotic pressure, the potential of mean force, and the monomer-monomer pair distribution function, and employ them to investigate the structural and thermodynamic quantities of the polyelectrolyte system. We demonstrate the applicability of the method for systems of polyelectrolyte chains in which the monomers interact via a Yukawa-type pair potential. As a specific example, the present work focuses on aqueous solutions of hyaluronic acid with added salts NaCl and CaCl2. Hyaluronic acid is a high molecular weight linear polysaccharide, which has a multitude of roles in biological tissues. We conclude that the effect of sodium chloride and calcium chloride on the osmotic properties of hyaluronic acid solutions can be accounted for by their contributions to the ionic strength. Nevertheless, the effects of coiling and self-association can be stimulated in solution by added salt.
Elton, A.B.H.
1990-09-24
A numerical theory for the massively parallel lattice gas and lattice Boltzmann methods for computing solutions to nonlinear advective-diffusive systems is introduced. The convergence theory is based on consistency and stability arguments that are supported by the discrete Chapman-Enskog expansion (for consistency) and conditions of monotonicity (in establishing stability). The theory is applied to four lattice methods: Two of the methods are for some two-dimensional nonlinear diffusion equations. One of the methods is for the one-dimensional lattice method for the one-dimensional viscous Burgers equation. And one of the methods is for a two-dimensional nonlinear advection-diffusion equation. Convergence is formally proven in the L{sub 1}-norm for the first three methods, revealing that they are second-order, conservative, conditionally monotone finite difference methods. Computational results which support the theory for lattice methods are presented. In addition, a domain decomposition strategy using mesh refinement techniques is presented for lattice gas and lattice Boltzmann methods. The strategy allows concentration of computational resources on regions of high activity. Computational evidence is reported for the strategy applied to the lattice gas method for the one-dimensional viscous Burgers equation. 72 refs., 19 figs., 28 tabs.
Chemical and structural characterization of copper adsorbed on mosses (Bryophyta).
González, Aridane G; Jimenez-Villacorta, Felix; Beike, Anna K; Reski, Ralf; Adamo, Paola; Pokrovsky, Oleg S
2016-05-01
The adsorption of copper on passive biomonitors (devitalized mosses Hypnum sp., Sphagnum denticulatum, Pseudoscleropodium purum and Brachythecium rutabulum) was studied under different experimental conditions such as a function of pH and Cu concentration in solution. Cu assimilation by living Physcomitrella patents was also investigated. Molecular structure of surface adsorbed and incorporated Cu was studied by X-ray Absorption Spectroscopy (XAS). Devitalized mosses exhibited the universal adsorption pattern of Cu as a function of pH, with a total binding sites number 0.05-0.06 mmolg(dry)(-1) and a maximal adsorption capacity of 0.93-1.25 mmolg(dry)(-1) for these devitalized species. The Extended X-ray Absorption Fine Structure (EXAFS) fit of the first neighbor demonstrated that for all studied mosses there are ∼4.5 O/N atoms around Cu at ∼1.95 Å likely in a pseudo-square geometry. The X-ray Absorption Near Edge Structure (XANES) analysis demonstrated that Cu(II)-cellulose (representing carboxylate groups) and Cu(II)-phosphate are the main moss surface binding moieties, and the percentage of these sites varies as a function of solution pH. P. patens exposed during one month to Cu(2+) yielded ∼20% of Cu(I) in the form of Cu-S(CN) complexes, suggesting metabolically-controlled reduction of adsorbed and assimilated Cu(2+). PMID:26852210
Chemical and structural characterization of copper adsorbed on mosses (Bryophyta).
González, Aridane G; Jimenez-Villacorta, Felix; Beike, Anna K; Reski, Ralf; Adamo, Paola; Pokrovsky, Oleg S
2016-05-01
The adsorption of copper on passive biomonitors (devitalized mosses Hypnum sp., Sphagnum denticulatum, Pseudoscleropodium purum and Brachythecium rutabulum) was studied under different experimental conditions such as a function of pH and Cu concentration in solution. Cu assimilation by living Physcomitrella patents was also investigated. Molecular structure of surface adsorbed and incorporated Cu was studied by X-ray Absorption Spectroscopy (XAS). Devitalized mosses exhibited the universal adsorption pattern of Cu as a function of pH, with a total binding sites number 0.05-0.06 mmolg(dry)(-1) and a maximal adsorption capacity of 0.93-1.25 mmolg(dry)(-1) for these devitalized species. The Extended X-ray Absorption Fine Structure (EXAFS) fit of the first neighbor demonstrated that for all studied mosses there are ∼4.5 O/N atoms around Cu at ∼1.95 Å likely in a pseudo-square geometry. The X-ray Absorption Near Edge Structure (XANES) analysis demonstrated that Cu(II)-cellulose (representing carboxylate groups) and Cu(II)-phosphate are the main moss surface binding moieties, and the percentage of these sites varies as a function of solution pH. P. patens exposed during one month to Cu(2+) yielded ∼20% of Cu(I) in the form of Cu-S(CN) complexes, suggesting metabolically-controlled reduction of adsorbed and assimilated Cu(2+).
Size selective hydrophobic adsorbent for organic molecules
NASA Technical Reports Server (NTRS)
Sharma, Pramod K. (Inventor); Hickey, Gregory S. (Inventor)
1997-01-01
The present invention relates to an adsorbent formed by the pyrolysis of a hydrophobic silica with a pore size greater than 5 .ANG., such as SILICALITE.TM., with a molecular sieving polymer precursor such as polyfurfuryl alcohol, polyacrylonitrile, polyvinylidene chloride, phenol-formaldehyde resin, polyvinylidene difluoride and mixtures thereof. Polyfurfuryl alcohol is the most preferred. The adsorbent produced by the pyrolysis has a silicon to carbon mole ratio of between about 10:1 and 1:3, and preferably about 2:1 to 1:2, most preferably 1:1. The pyrolysis is performed as a ramped temperature program between about 100.degree. and 800.degree. C., and preferably between about 100.degree. and 600.degree. C. The present invention also relates to a method for selectively adsorbing organic molecules having a molecular size (mean molecular diameter) of between about 3 and 6 .ANG. comprising contacting a vapor containing the small organic molecules to be adsorbed with the adsorbent composition of the present invention.
Black Molecular Adsorber Coatings for Spaceflight Applications
NASA Technical Reports Server (NTRS)
Abraham, Nithin Susan; Hasegawa, Mark Makoto; Straka, Sharon A.
2014-01-01
The molecular adsorber coating is a new technology that was developed to mitigate the risk of on-orbit molecular contamination on spaceflight missions. The application of this coating would be ideal near highly sensitive, interior surfaces and instruments that are negatively impacted by outgassed molecules from materials, such as plastics, adhesives, lubricants, epoxies, and other similar compounds. This current, sprayable paint technology is comprised of inorganic white materials made from highly porous zeolite. In addition to good adhesion performance, thermal stability, and adsorptive capability, the molecular adsorber coating offers favorable thermal control characteristics. However, low reflectivity properties, which are typically offered by black thermal control coatings, are desired for some spaceflight applications. For example, black coatings are used on interior surfaces, in particular, on instrument baffles for optical stray light control. Similarly, they are also used within light paths between optical systems, such as telescopes, to absorb light. Recent efforts have been made to transform the white molecular adsorber coating into a black coating with similar adsorptive properties. This result is achieved by optimizing the current formulation with black pigments, while still maintaining its adsorption capability for outgassing control. Different binder to pigment ratios, coating thicknesses, and spray application techniques were explored to develop a black version of the molecular adsorber coating. During the development process, coating performance and adsorption characteristics were studied. The preliminary work performed on black molecular adsorber coatings thus far is very promising. Continued development and testing is necessary for its use on future contamination sensitive spaceflight missions.
Black molecular adsorber coatings for spaceflight applications
NASA Astrophysics Data System (ADS)
Abraham, Nithin S.; Hasegawa, Mark M.; Straka, Sharon A.
2014-09-01
The molecular adsorber coating is a new technology that was developed to mitigate the risk of on-orbit molecular contamination on spaceflight missions. The application of this coating would be ideal near highly sensitive, interior surfaces and instruments that are negatively impacted by outgassed molecules from materials, such as plastics, adhesives, lubricants, epoxies, and other similar compounds. This current, sprayable paint technology is comprised of inorganic white materials made from highly porous zeolite. In addition to good adhesion performance, thermal stability, and adsorptive capability, the molecular adsorber coating offers favorable thermal control characteristics. However, low reflectivity properties, which are typically offered by black thermal control coatings, are desired for some spaceflight applications. For example, black coatings are used on interior surfaces, in particular, on instrument baffles for optical stray light control. Similarly, they are also used within light paths between optical systems, such as telescopes, to absorb light. Recent efforts have been made to transform the white molecular adsorber coating into a black coating with similar adsorptive properties. This result is achieved by optimizing the current formulation with black pigments, while still maintaining its adsorption capability for outgassing control. Different binder to pigment ratios, coating thicknesses, and spray application techniques were explored to develop a black version of the molecular adsorber coating. During the development process, coating performance and adsorption characteristics were studied. The preliminary work performed on black molecular adsorber coatings thus far is very promising. Continued development and testing is necessary for its use on future contamination sensitive spaceflight missions.
Dudowicz, Jacek; Freed, Karl F; Douglas, Jack F
2012-02-14
The lattice cluster theory for solutions of telechelic polymer chains, developed in paper I, is applied to determine the enthalpy Δh(p) and entropy Δs(p) of self-assembly of linear telechelics and to evaluate the Flory-Huggins (FH) interaction parameter χ governing the phase behavior of these systems. Particular focus is placed on examining how these interaction variables depend on the composition of the solution, temperature, van der Waals and local "sticky" interaction energies, and the length of the individual telechelic chains. The FH interaction parameter χ is found to exhibit an entropy-enthalpy compensation effect between the "entropic" and "enthalpic" portions as either the composition or mass of the telechelic species is varied, providing unique theoretical insights into this commonly reported, yet, enigmatic phenomenon.
Feng, Liang; Zhang, Ming-Hua; Gu, Jun-Fei; Wang, Gui-You; Zhao, Zi-Yu; Jia, Xiao-Bin
2013-11-01
As traditional Chinese medicine (TCM) preparation products feature complex compounds and multiple preparation processes, the implementation of quality control in line with the characteristics of TCM preparation products provides a firm guarantee for the clinical efficacy and safety of TCM preparation products. Danshen infusion solution is a preparation commonly used in clinic, but its quality control is restricted to indexes of finished products, which can not guarantee its inherent quality. Our study group has proposed "multi-dimensional structure and process dynamics quality control system" on the basis of "component structure theory", for the purpose of controlling the quality of Danshen infusion solution at multiple levels and in multiple links from the efficacy-related material basis, the safety-related material basis, the characteristics of dosage form to the preparation process. This article, we bring forth new ideas and models to the quality control of TCM preparation products.
NASA Technical Reports Server (NTRS)
Volakis, John L.
1991-01-01
There are two tasks described in this report. First, an extension of a two dimensional formulation is presented for a three dimensional body of revolution. A Fourier series expansion of the vector electric and magnetic fields is employed to reduce the dimensionality of the system, and an exact boundary condition is employed to terminate the mesh. The mesh termination boundary is chosen such that it leads to convolutional boundary operators for low O(n) memory demand. Second, rigorous uniform geometrical theory of diffraction (UTD) diffraction coefficients are presented for a coated convex cylinder simulated with generalized impedance boundary conditions. Ray solutions are obtained which remain valid in the transition region and reduce uniformly those in the deep lit and shadow regions. A uniform asymptotic solution is also presented for observations in the close vicinity of the cylinder.
Method and means for dynamic measurement of rates of adsorption from solutions
Slomka, Bogdan J.; Buttermore, William H.
1992-05-05
A method and apparatus for dynamic measurement of rates of absorption from solutions. The method has the advantage of avoiding the use of solvent normally used to establish a baseline. The method involves pre-evacuating the adsorbent contained in an adsorbent cell and thereafter rapidly contacting the adsorbent with analytical solution, all without prior exposure of adsorbent to pure solvent. The result is a sharp characteristic adsorption line.
Method and means for dynamic measurement of rates of adsorption from solutions
Slomka, B.J.; Buttermore, W.H.
1992-05-05
A method and apparatus are described for the dynamic measurement of rates of absorption from solutions. The method has the advantage of avoiding the use of solvent normally used to establish a baseline. The method involves pre-evacuating the adsorbent contained in an adsorbent cell and thereafter rapidly contacting the adsorbent with analytical solution, all without prior exposure of adsorbent to pure solvent. The result is a sharp characteristic adsorption line. 5 figs.
Method for modifying trigger level for adsorber regeneration
Ruth, Michael J.; Cunningham, Michael J.
2010-05-25
A method for modifying a NO.sub.x adsorber regeneration triggering variable. Engine operating conditions are monitored until the regeneration triggering variable is met. The adsorber is regenerated and the adsorbtion efficiency of the adsorber is subsequently determined. The regeneration triggering variable is modified to correspond with the decline in adsorber efficiency. The adsorber efficiency may be determined using an empirically predetermined set of values or by using a pair of oxygen sensors to determine the oxygen response delay across the sensors.
Sunflower stalks as adsorbents for color removal from textile wastewater
Sun, G.; Xu, X.
1997-03-01
Sunflower stalks as adsorbents for two basic dyes (Methylene Blue and Basic Red 9) and two direct dyes (Congo Red and Direct Blue 71) in aqueous solutions were studied with equilibrium isotherms and kinetic adsorptions. The maximum adsorptions of two basic dyes on sunflower stalks are very high, i.e., 205 and 317 mg/g for Methylene Blue and Basic Red 9, respectively. The two direct dyes have relatively lower adsorption on sunflower stalks. The adsorptive behaviors of sunflower stalk components are different. The pith, which is the soft and porous material in the center of stalks, has twice the adsorptive capacity of the skin. Particle sizes of sunflower stalks also affect the adsorption of dyes. The adsorption rates of two basic dyestuffs are much higher than that of the direct dyes. Within 30 min about 80% basic dyes were removed from the solutions.
Spence, R.D.; Godbee, H.W.; Tallent, O.K.; McDaniel, E.W.; Nestor, C.W.
1991-01-01
Despite the demonstrated importance of diffusion control in leaching, other mechanisms have been observed to play a role and leaching from porous solid bodies is not simple diffusion. Only simple diffusion theory has been developed well enough for extrapolation, as yet. The well developed diffusion theory, used in data analysis by ANSI/ANS-16.1 and the NEWBOX program, can help in trying to extrapolate and predict the performance of solidified waste forms over decades and centuries, but the limitations and increased uncertainty must be understood in so doing. Treating leaching as a semi-infinite medium problem, as done in the Cote model, results in simpler equations, but limits, application to early leaching behavior when less than 20% of a given component has been leached. 18 refs., 2 tabs.
Chowdhury, Joydeep; Ghosh, Manash
2004-09-01
Surface-enhanced Raman scattering (SERS) of 2-benzoylpyridine (2-BP) adsorbed on silver hydrosols has been investigated. It has been observed that with a small change in the adsorbate concentration, the SER spectra of 2-BP show significant change in their features, indicating different orientational changes of the different part of the flexible molecule on the colloidal silver surface with adsorbate concentration. The time dependence of the SER spectra of the molecule has been explained in terms of aggregation of colloidal silver particles and co-adsorption and replacement kinetics of the adsorbed solute and solvent molecules on the silver surface. The broad long-wavelength band in the absorption spectra of the silver sol due to solute-induced coagulation of colloidal silver particles is found to be red-shifted with the increase in adsorbate concentration. The surface-enhanced Raman excitation profiles indicate that the resonance of the Raman excitation radiation with the new aggregation band contributes more to the SERS intensity than that with the original sol band.
Janke, Christopher J; Dai, Sheng; Oyola, Yatsandra
2014-05-13
A fiber-based adsorbent and a related method of manufacture are provided. The fiber-based adsorbent includes polymer fibers with grafted side chains and an increased surface area per unit weight over known fibers to increase the adsorption of dissolved metals, for example uranium, from aqueous solutions. The polymer fibers include a circular morphology in some embodiments, having a mean diameter of less than 15 microns, optionally less than about 1 micron. In other embodiments, the polymer fibers include a non-circular morphology, optionally defining multiple gear-shaped, winged-shaped or lobe-shaped projections along the length of the polymer fibers. A method for forming the fiber-based adsorbents includes irradiating high surface area polymer fibers, grafting with polymerizable reactive monomers, reacting the grafted fibers with hydroxylamine, and conditioning with an alkaline solution. High surface area fiber-based adsorbents formed according to the present method demonstrated a significantly improved uranium adsorption capacity per unit weight over existing adsorbents.
Janke, Christopher J.; Dai, Sheng; Oyola, Yatsandra
2016-09-06
A fiber-based adsorbent and a related method of manufacture are provided. The fiber-based adsorbent includes polymer fibers with grafted side chains and an increased surface area per unit weight over known fibers to increase the adsorption of dissolved metals, for example uranium, from aqueous solutions. The polymer fibers include a circular morphology in some embodiments, having a mean diameter of less than 15 microns, optionally less than about 1 micron. In other embodiments, the polymer fibers include a non-circular morphology, optionally defining multiple gear-shaped, winged-shaped or lobe-shaped projections along the length of the polymer fibers. A method for forming the fiber-based adsorbents includes irradiating high surface area polymer fibers, grafting with polymerizable reactive monomers, reacting the grafted fibers with hydroxylamine, and conditioning with an alkaline solution. High surface area fiber-based adsorbents formed according to the present method demonstrated a significantly improved uranium adsorption capacity per unit weight over existing adsorbents.
Investigation on removal of malachite green using EM based compost as adsorbent.
Bhagavathi Pushpa, T; Vijayaraghavan, J; Sardhar Basha, S J; Sekaran, V; Vijayaraghavan, K; Jegan, J
2015-08-01
The discarded materials from different sources can be utilized as effective materials in wastewater remediation. This proposed study was aimed mainly to investigate the possibility of Effective Microorganisms based compost (EMKC), which is derived from the kitchen solid waste, as a non-conventional low cost adsorbent for the removal of malachite green from aqueous solution. Batch experiments were carried out to evaluate the optimum operating parameters like pH (2-9), initial dye concentration (50-1000mg/L), adsorbent particle size (0.6-2.36mm) and adsorbent dosage (2-12g/L). EMKC recorded maximum uptake of 136.6mg/g of MG at pH 8, initial dye concentration 1000mg/L, adsorbent particle size 1.18mm and adsorbent dosage 4g/L. Two and three parameter adsorption models were employed to describe experimental biosorption isotherm data. The results revealed that the Sips model resulted in better fit than other models. The pseudo-first and -second order models were applied to describe kinetic data, of which the pseudo-second order described experimental data better with high correlation coefficient. This investigation suggested that EMKC could be an effective and low cost material for the removal of malachite green dye from aqueous solution. PMID:25938698
Synthesis of novel aminated cellulose microsphere adsorbent for efficient Cr(VI) removal
NASA Astrophysics Data System (ADS)
Yu, Tianlin; Liu, Siqi; Xu, Min; Peng, Jing; Li, Jiuqiang; Zhai, Maolin
2016-08-01
A novel aminated cellulose microsphere adsorbent (CVN) was successfully prepared by radiation-induced graft polymerization of vinylbenzyl chloride (VBC) onto cellulose microsphere (CMS), followed by amination. Micro-FTIR, XPS and SEM confirmed the structure of CVN. The adsorption behavior of Cr(VI) onto CVN from solution was well fitted by the pseudo-second order kinetic model. The isothermal adsorption of Cr(VI) was observed at pH 4.68 with adsorption capacity of 129 mg/g in accordance with Langmuir thermal model, and the removal of Cr(VI) from solution could be 91% at a low amount (20 mg) of adsorbent. The best pH for adsorption of Cr(VI) was nearly 3.08, and with the increasing of temperature, the adsorption capacity of Cr(VI) increased. XPS analysis confirmed the adsorption mechanism of Cr(VI) was ion-exchange mechanism, while common co-ions such as Na+, Mg2+, Cu2+, Ca2+, Zn2+, Ni2+, Cl-, NO3- has no significant effect on the adsorption capacity of Cr(VI), and the Cr(VI) removal of 80% still could be obtained compared with that of fresh CVN adsorbent. Finally, spent CVN could be regenerated under 2 mol/L NaCl. The work indicated that aminated cellulose adsorbent could be prepared successfully by radiation-induced grafting and amination and CVN is a promising bio-adsorbent in the removing Cr(VI) from waste water.
Investigation on removal of malachite green using EM based compost as adsorbent.
Bhagavathi Pushpa, T; Vijayaraghavan, J; Sardhar Basha, S J; Sekaran, V; Vijayaraghavan, K; Jegan, J
2015-08-01
The discarded materials from different sources can be utilized as effective materials in wastewater remediation. This proposed study was aimed mainly to investigate the possibility of Effective Microorganisms based compost (EMKC), which is derived from the kitchen solid waste, as a non-conventional low cost adsorbent for the removal of malachite green from aqueous solution. Batch experiments were carried out to evaluate the optimum operating parameters like pH (2-9), initial dye concentration (50-1000mg/L), adsorbent particle size (0.6-2.36mm) and adsorbent dosage (2-12g/L). EMKC recorded maximum uptake of 136.6mg/g of MG at pH 8, initial dye concentration 1000mg/L, adsorbent particle size 1.18mm and adsorbent dosage 4g/L. Two and three parameter adsorption models were employed to describe experimental biosorption isotherm data. The results revealed that the Sips model resulted in better fit than other models. The pseudo-first and -second order models were applied to describe kinetic data, of which the pseudo-second order described experimental data better with high correlation coefficient. This investigation suggested that EMKC could be an effective and low cost material for the removal of malachite green dye from aqueous solution.
Li, Min; Pham, Patrisha J; Pittman, Charles U; Li, Tingyu
2008-10-01
Ordered mesoporous adsorbents were prepared by physically grafting functionalized ionic liquids onto SBA-15 (a mesoporous siliceous substrate) using incipient wetness immersion method. These adsorbents were successfully applied to the selective extraction and separation of alpha-tocopherol (an isomer of vitamin E) from a model mixture of soybean oil deodorizer distillate. Various parameters affecting adsorption process such as adsorption time, the structures and loadings of ionic liquids, the adsorption isotherm, and the reusability of adsorbent were investigated using liquid-solid extraction. As high as 211 mg/g adsorbent of the adsorption capacity for alpha-tocopherol was obtained through the adsorption isotherm tests using [emim][Gly]/SBA-15 (functionalized ionic liquid 1-ethyl-3-methylimidazolium glycine which was physically coated on SBA-15) as the adsorbent, in which the functionalized ionic liquids contained the amino acid glycine as the anion. The adsorbent [emim][Gly]/SBA-15 also exhibited a very high adsorption selectivity for alpha-tocopherol. The extraction selectivity or the ratio of distribution coefficients between alpha-tocopherol and the major interference component glyceryl triundecanoate (K(d(alpha-tocopherol))/K(d(triglyceride))) was 10.5. The concentration of alpha-tocopherol was significantly increased from 15.6% in original feedstock solution that contained fatty acid methyl ester, triglyceride and alpha-tocopherol to 73.0% after stripping by diethyl ether. Five adsorbent recycle tests showed good reusability of the functionalized ionic liquid-modified mesoporous adsorbent. PMID:18845881
NASA Astrophysics Data System (ADS)
Jordan, Pascual; Kundt, Wolfgang
2014-03-01
This is an English translation of a paper by Pascual Jordan and Wolfgang Kundt, first published in 1961 in the proceedings of the Academy of Sciences and Literature in Mainz (Germany). The original paper was part 3 of a five-part series of articles containing the first summary of knowledge about exact solutions of Einstein's equations found until then. (Parts 1, 2 and 4 of the series have already been reprinted, part 5 will be printed as a Golden Oldie in near future.) This third paper shows how solutions of the Einstein-Maxwell equations with null Maxwell field can be incorporated into the scheme of geometrodynamics. It has been selected by the Editors of General Relativity and Gravitation for republication in the Golden Oldies series of the journal. The republication is accompanied by an editorial note written by Charles Misner.
NASA Astrophysics Data System (ADS)
Kundt, Wolfgang; Trümper, Manfred
2016-04-01
This is an English translation of a paper by Wolfgang Kundt and Manfred Trümper, first published in 1962 in the proceedings of the Academy of Sciences and Literature in Mainz (Germany). The original paper was the last of a five-part series of articles containing the first summary of knowledge about exact solutions of Einstein's equations found until then. (All the other parts of the series have already been re-published as Golden Oldies.) This fifth contribution summarizes key points of the earlier papers and applies them, in particular results from papers II and IV in the series, in the context of the propagation of gravitational radiation when matter is present. The paper has been selected by the Editors of General Relativity and Gravitation for re-publication in the Golden Oldies series of the journal. This republication is accompanied by an editorial note written by Malcolm A.H. MacCallum and by a brief autobiography of Manfred Trümper.
NASA Astrophysics Data System (ADS)
Turkin, Alexander; van Oijen, Antoine M.; Turkin, Anatoliy A.
2015-11-01
One-dimensional sliding along DNA as a means to accelerate protein target search is a well-known phenomenon occurring in various biological systems. Using a biomimetic approach, we have recently demonstrated the practical use of DNA-sliding peptides to speed up bimolecular reactions more than an order of magnitude by allowing the reactants to associate not only in the solution by three-dimensional (3D) diffusion, but also on DNA via one-dimensional (1D) diffusion [A. Turkin et al., Chem. Sci. (2015), 10.1039/C5SC03063C]. Here we present a mean-field kinetic model of a bimolecular reaction in a solution with linear extended sinks (e.g., DNA) that can intermittently trap molecules present in a solution. The model consists of chemical rate equations for mean concentrations of reacting species. Our model demonstrates that addition of linear traps to the solution can significantly accelerate reactant association. We show that at optimum concentrations of linear traps the 1D reaction pathway dominates in the kinetics of the bimolecular reaction; i.e., these 1D traps function as an assembly line of the reaction product. Moreover, we show that the association reaction on linear sinks between trapped reactants exhibits a nonclassical third-order behavior. Predictions of the model agree well with our experimental observations. Our model provides a general description of bimolecular reactions that are controlled by a combined 3D+1D mechanism and can be used to quantitatively describe both naturally occurring as well as biomimetic biochemical systems that reduce the dimensionality of search.