Caustic-Side Solvent Extraction: Chemical and Physical Properties of the Optimized Solvent

Energy Technology Data Exchange (ETDEWEB)

Delmau, L.H.

2002-10-08

This work was undertaken to optimize the solvent used in the Caustic Side Solvent Extraction (CSSX) process and to measure key chemical and physical properties related to its performance in the removal of cesium from the alkaline high-level salt waste stored in tanks at the Savannah River Site. The need to adjust the solvent composition arose from the prior discovery that the previous baseline solvent was supersaturated with respect to the calixarene extractant. The following solvent-component concentrations in Isopar{reg_sign} L diluent are recommended: 0.007 M calix[4]arene-bis(tert-octylbenzo-crown-6) (BOBCalixC6) extractant, 0.75 M 1-(2,2,3,3-tetrafluoropropoxy)-3-(4-sec-butylphenoxy)-2-propanol (Cs-7SB) phase modifier, and 0.003 M tri-n-octylamine (TOA) stripping aid. Criteria for this selection included BOBCalixC6 solubility, batch cesium distribution ratios (D{sub Cs}), calculated flowsheet robustness, third-phase formation, coalescence rate (dispersion numbers), and solvent density. Although minor compromises within acceptable limits were made in flowsheet robustness and solvent density, significant benefits were gained in lower risk of third-phase formation and lower solvent cost. Data are also reported for the optimized solvent regarding the temperature dependence of D{sub Cs} in extraction, scrubbing, and stripping (ESS); ESS performance on recycle; partitioning of BOBCalixC6, Cs-7SB, and TOA to aqueous process solutions; partitioning of organic anions; distribution of metals; solvent phase separation at low temperatures; solvent stability to elevated temperatures; and solvent density and viscosity. Overall, the technical risk of the CSSX process has been reduced by resolving previously identified issues and raising no new issues.

Density-functional theory in one dimension for contact-interacting fermions

International Nuclear Information System (INIS)

Magyar, R.J.; Burke, K.

2004-01-01

A density-functional theory is developed for fermions in one dimension, interacting via a δ function. Such systems provide a natural testing ground for questions of principle, as the local-density approximation should be highly accurate since for this interaction type the exchange contribution to the local-density approximation is intrinsically self-interaction-free. The exact-exchange contribution to the total energy is a local functional of the density. A local-density approximation for correlation is obtained using perturbation theory and Bethe ansatz results for the one-dimensional contact-interacting uniform Fermi gas. The ground-state energies are calculated for two finite systems, the analogs of helium and of Hooke's atom. The local-density approximation is shown to be excellent as expected

Restoring the consistency with the contact density theorem of a classical density functional theory of ions at a planar electrical double layer.

Science.gov (United States)

Gillespie, Dirk

2014-11-01

Classical density functional theory (DFT) of fluids is a fast and efficient theory to compute the structure of the electrical double layer in the primitive model of ions where ions are modeled as charged, hard spheres in a background dielectric. While the hard-core repulsive component of this ion-ion interaction can be accurately computed using well-established DFTs, the electrostatic component is less accurate. Moreover, many electrostatic functionals fail to satisfy a basic theorem, the contact density theorem, that relates the bulk pressure, surface charge, and ion densities at their distances of closest approach for ions in equilibrium at a smooth, hard, planar wall. One popular electrostatic functional that fails to satisfy the contact density theorem is a perturbation approach developed by Kierlik and Rosinberg [Phys. Rev. A 44, 5025 (1991)PLRAAN1050-294710.1103/PhysRevA.44.5025] and Rosenfeld [J. Chem. Phys. 98, 8126 (1993)JCPSA60021-960610.1063/1.464569], where the full free-energy functional is Taylor-expanded around a bulk (homogeneous) reference fluid. Here, it is shown that this functional fails to satisfy the contact density theorem because it also fails to satisfy the known low-density limit. When the functional is corrected to satisfy this limit, a corrected bulk pressure is derived and it is shown that with this pressure both the contact density theorem and the Gibbs adsorption theorem are satisfied.

Solvent Extraction of Furfural From Biomass

Science.gov (United States)

Humphrey, M. F.

1984-01-01

Solvent-extraction method reduces energy required to remove furfural produced during acid hydrolysis of biomass. Acid hydrolysis performed in vessel containing both solvents and reacting ingredients. With intimate contact between solvents and aqueous hydrolyis liqour, furfural removed form liquor almost as fast as it forms.

Density and vapour pressure of mixed-solvent desiccant systems (propylene glycol or dipropylene glycol or tripropylene glycol + magnesium chloride + water)

International Nuclear Information System (INIS)

Chen, Shang-Yi; Soriano, Allan N.; Leron, Rhoda B.; Li, Meng-Hui

2014-01-01

In this present work, new experimental data for density and vapour pressure of the mixed-solvent desiccant systems containing {40 wt% glycol (propylene or dipropylene or tripropylene) + (4 or 9 or 16 wt%) magnesium chloride salt + water} were reported for temperatures up to 343.15 K at normal atmospheric condition. The density and vapour pressure data obtained are presented as a function of temperature and composition. An empirical equation was used to correlate the temperature and compositional dependence of the density values. A model based on the mean spherical approximation for aqueous electrolyte solutions incorporating the pseudo-solvent approach was used to represent the vapour pressure as a function of temperature and composition. Satisfactory results were obtained for both density and vapour pressure calculations

Counterintuitive electron localisation from density-functional theory with polarisable solvent models

Energy Technology Data Exchange (ETDEWEB)

Dale, Stephen G., E-mail: sdale@ucmerced.edu [Chemistry and Chemical Biology, School of Natural Sciences, University of California, Merced, 5200 North Lake Road, Merced, California 95343 (United States); Johnson, Erin R., E-mail: erin.johnson@dal.ca [Department of Chemistry, Dalhousie University, 6274 Coburg Road, Halifax, Nova Scotia B3H 4R2 (Canada)

2015-11-14

Exploration of the solvated electron phenomena using density-functional theory (DFT) generally results in prediction of a localised electron within an induced solvent cavity. However, it is well known that DFT favours highly delocalised charges, rendering the localisation of a solvated electron unexpected. We explore the origins of this counterintuitive behaviour using a model Kevan-structure system. When a polarisable-continuum solvent model is included, it forces electron localisation by introducing a strong energetic bias that favours integer charges. This results in the formation of a large energetic barrier for charge-hopping and can cause the self-consistent field to become trapped in local minima thus converging to stable solutions that are higher in energy than the ground electronic state. Finally, since the bias towards integer charges is caused by the polarisable continuum, these findings will also apply to other classical polarisation corrections, as in combined quantum mechanics and molecular mechanics (QM/MM) methods. The implications for systems beyond the solvated electron, including cationic DNA bases, are discussed.

Power density of piezoelectric transformers improved using a contact heat transfer structure.

Science.gov (United States)

Shao, Wei Wei; Chen, Li Juan; Pan, Cheng Liang; Liu, Yong Bin; Feng, Zhi Hua

2012-01-01

Based on contact heat transfer, a novel method to increase power density of piezoelectric transformers is proposed. A heat transfer structure is realized by directly attaching a dissipater to the piezoelectric transformer plate. By maintaining the vibration mode of the transformer and limiting additional energy losses from the contact interface, an appropriate design can improve power density of the transformer on a large scale, resulting from effective suppression of its working temperature rise. A prototype device was fabricated from a rectangular piezoelectric transformer, a copper heat transfer sheet, a thermal grease insulation pad, and an aluminum heat radiator. The experimental results show the transformer maintains a maximum power density of 135 W/cm(3) and an efficiency of 90.8% with a temperature rise of less than 10 °C after more than 36 h, without notable changes in performance. © 2012 IEEE

Amino acid empirical contact energy definitions for fold recognition in the space of contact maps

Directory of Open Access Journals (Sweden)

Fogolari Federico

2003-02-01

Full Text Available Abstract Background Contradicting evidence has been presented in the literature concerning the effectiveness of empirical contact energies for fold recognition. Empirical contact energies are calculated on the basis of information available from selected protein structures, with respect to a defined reference state, according to the quasi-chemical approximation. Protein-solvent interactions are estimated from residue solvent accessibility. Results In the approach presented here, contact energies are derived from the potential of mean force theory, several definitions of contact are examined and their performance in fold recognition is evaluated on sets of decoy structures. The best definition of contact is tested, on a more realistic scenario, on all predictions including sidechains accepted in the CASP4 experiment. In 30 out of 35 cases the native structure is correctly recognized and best predictions are usually found among the 10 lowest energy predictions. Conclusion The definition of contact based on van der Waals radii of alpha carbon and side chain heavy atoms is seen to perform better than other definitions involving only alpha carbons, only beta carbons, all heavy atoms or only backbone atoms. An important prerequisite for the applicability of the approach is that the protein structure under study should not exhibit anomalous solvent accessibility, compared to soluble proteins whose structure is deposited in the Protein Data Bank. The combined evaluation of a solvent accessibility parameter and contact energy allows for an effective gross screening of predictive models.

Charge-density depinning at metal contacts of graphene field-effect transistors

OpenAIRE

Nouchi, Ryo; Tanigaki, Katsumi

2010-01-01

An anomalous distortion is often observed in the transfer characteristics of graphene field-effect transistors. We fabricate graphene transistors with ferromagnetic metal electrodes, which reproducibly display distorted transfer characteristics, and show that the distortion is caused by metal-graphene contacts with no charge-density pinning effect. The pinning effect, where the gate voltage cannot tune the charge density of graphene at the metal electrodes, has been experimentally observed; h...

Food Simulating Organic Solvents for Evaluating Crosslink Density of Bulk Fill Composite Resin

Directory of Open Access Journals (Sweden)

Neveen M. Ayad

2017-01-01

Full Text Available Objectives. To evaluate crosslink densities of two bulk fill composite resins and determine if the used Food Simulating Organic Solvent (FSOS affected them. Methods. Forty specimens were prepared from SureFill and SonicFill bulk fill composite resins, 20 each. All specimens were stored dry for 24 h. Each group was divided into 2 subgroups: stored in ethanol (E 75% or in methyl ethyl ketone (MEK 100% for 24 h. Crosslink density was evaluated by calculating the difference between the Vickers hardness numbers of the specimens stored dry and after their storage in FSOS. The data were statistically analyzed using t-test. Results. The means of crosslink density in E and MEK were 6.99% and 9.44% for SureFill and 10.54% and 11.92% for SonicFill, respectively. t-test displayed significant differences between crosslink densities of SureFill and SonicFill: (P<0.0001 in E and (P=0.02 in MEK and between crosslink densities of SureFill in E and MEK (P=0.02. Conclusions. Crosslink density of bulk fill composite resin can be evaluated using E or MEK. SureFill has higher crosslink density than SonicFill in both E and MEK.

Dendritic brushes under theta and poor solvent conditions

Science.gov (United States)

Gergidis, Leonidas N.; Kalogirou, Andreas; Charalambopoulos, Antonios; Vlahos, Costas

2013-07-01

The effects of solvent quality on the internal stratification of polymer brushes formed by dendron polymers up to third generation were studied by means of molecular dynamics simulations with Langevin thermostat. The distributions of polymer units, of the free ends, the radii of gyration, and the back folding probabilities of the dendritic spacers were studied at the macroscopic states of theta and poor solvent. For high grafting densities we observed a small decrease in the height of the brush as the solvent quality decreases. The internal stratification in theta solvent was similar to the one we found in good solvent, with two and in some cases three kinds of populations containing short dendrons with weakly extended spacers, intermediate-height dendrons, and tall dendrons with highly stretched spacers. The differences increase as the grafting density decreases and single dendron populations were evident in theta and poor solvent. In poor solvent at low grafting densities, solvent micelles, polymeric pinned lamellae, spherical and single chain collapsed micelles were observed. The scaling dependence of the height of the dendritic brush at high density brushes for both solvents was found to be in agreement with existing analytical results.

Structure of solvent-free grafted nanoparticles: Molecular dynamics and density-functional theory

KAUST Repository

Chremos, Alexandros

2011-01-01

The structure of solvent-free oligomer-grafted nanoparticles has been investigated using molecular dynamics simulations and density-functional theory. At low temperatures and moderate to high oligomer lengths, the qualitative features of the core particle pair probability, structure factor, and the oligomer brush configuration obtained from the simulations can be explained by a density-functional theory that incorporates the configurational entropy of the space-filling oligomers. In particular, the structure factor at small wave numbers attains a value much smaller than the corresponding hard-sphere suspension, the first peak of the pair distribution function is enhanced due to entropic attractions among the particles, and the oligomer brush expands with decreasing particle volume fraction to fill the interstitial space. At higher temperatures, the simulations reveal effects that differ from the theory and are likely caused by steric repulsions of the expanded corona chains. © 2011 American Institute of Physics.

Highly efficient secondary dewatering of dewatered sewage sludge using low boiling point solvents.

Science.gov (United States)

He, Chao; Chena, Chia-Lung; Xu, Zhirong; Wang, Jing-Yuan

2014-01-01

Secondary dewatering of dewatered sludge is imperative to make conventional drying and incineration of sludge more economically feasible. In this study, a secondary dewatering of dewatered sludge with selected solvents (i.e. acetone and ethanol) followed by vacuum filtration and nature drying was investigated to achieve in-depth dewatering. After the entire secondary dewatering process, the sludge was shown to be odourless and the organic matter content was greatly retained. Increased mean particle size of sludge after solvent contact improved solid-liquid separation. With an acetone/sludge ratio of 3:1 (mL:g) in solvent contact and subsequent nature drying at ambient temperature after 24 h, the moisture content of sludge can be reduced to a level less than 20%. It is found that the polysaccharides were mainly precipitated by acetone, whereas the release ratios of protein and DNA were increased significantly as the added acetone volumes were elevated. During nature drying, accumulated evaporation rates of the sludge after solvent contact were 5-6 times higher than original dewatered sludge. Furthermore, sludge after acetone contact had better nature drying performance than ethanol. The two-stage dewatering involves solvent contact dewatering and solvent enhanced evaporation dewatering. Through selecting an appropriate solvent/sludge ratio as well as economical solvents and minimizing the solvent loss in a closed-pilot system, this dewatering process can be competitive in industrial applications. Therefore, this solvent-aided secondary dewatering is an energy-saving technology for effective in-depth dewatering of dewatered sludge and subsequent sludge utilization.

Contact angle studies on anodic porous alumina.

Science.gov (United States)

Redón, Rocío; Vázquez-Olmos, A; Mata-Zamora, M E; Ordóñez-Medrano, A; Rivera-Torres, F; Saniger, J M

2005-07-15

The preparation of nanostructures using porous anodic aluminum oxide (AAO) as templates involves the introduction of dissolved materials into the pores of the membranes; one way to determine which materials are preferred to fill the pores involves the measurement of the contact angles (theta) of different solvents or test liquids on the AAOs. Thus, we present measurements of contact angles of nine solvents on four different AAO sheets by tensiometric and goniometric methods. From the solvents tested, we found dimethyl sulfoxide (DMSO) and N,N(')-dimethylformamide (DMF) to interact with the AAOs, the polarity of the solvents and the surfaces being the driving force.

Capacitive Imaging For Skin Characterization and Solvent Penetration

OpenAIRE

Xiao, P; Zhang, X; Bontozoglou, C

2016-01-01

Capacitive contact imaging has shown potential in measuring skin properties including hydration, micro relief analysis, as well as solvent penetration measurements . Through calibration we can also measure the absolute permittivity of the skin, and from absolute permittivity we then work out the absolute water content (or solvent content) in skin. In this paper, we present our latest study of capacitive contact imaging for skin characterization, i.e. skin hydration and skin damages etc. The r...

Br2(X) microsolvation in helium clusters: effect of the interaction on the quantum solvent density distribution.

Science.gov (United States)

Di Paola, Cono; Gianturco, Franco A; López-Durán, David; de Lara-Castells, Maria Pilar; Delgado-Barrio, Gerardo; Villarreal, Pablo; Jellinek, Julius

2005-07-11

The Born-Oppenheimer potential energy surface for the Br2(X) molecule interacting with a varying number of 4He bosons is constructed following two different schemes which employ either a full ab initio evaluation of the Br2-He interaction forces or an estimate of the latter through an empirical model. Both descriptions are employed by carrying out diffusion Monte Carlo (DMC) calculations of the ground-state energies and quantum wavefunctions for Br2-(He)n clusters with n up to 24. The results clearly indicate, for both interactions, the occurrence of the full solvation of the molecular dopant within the quantum bosonic "solvent" but also show differences between the two models in terms of the expected density distributions of the surrounding particles within the shorter-range region that makes up the clusters with smaller n values. Our calculations also show that such differences become insignificant for the larger 4He clusters surrounding the Br2 molecule, where density profiles and bulk behaviour are chiefly driven by the solvent structure, once n values reach the region of 15-20 adatoms.

Multiply gapped density of states in a normal metal in contact with a superconductor

Energy Technology Data Exchange (ETDEWEB)

Reutlinger, Johannes; Belzig, Wolfgang [Department of Physics, University of Konstanz, 78457 Konstanz (Germany); Nazarov, Yuli V. [Kavli Institute of Nanoscience Delft, Delft University of Technology, 2628 CJ Delft (Netherlands); Glazman, Leonid I. [Department of Physics, Yale University, New Haven CT 06511-8499 (United States)

2012-07-01

The spectral properties of a normal metal adjacent to a superconductor are strongly dependent on the characteristic mesoscopic energy scale - the Thouless energy E{sub Th} - and the strength of the connection. In this work, we predict that the local density of states (LDOS), besides the well know minigap {proportional_to}E{sub Th}, can exhibit a multiple gap structure, which strongly depends on the type of the contact. For ballistic contacts we calculate these secondary gaps analytically in the framework of quantum circuit theory of mesoscopic transport. The secondary gaps are absent in the case of tunnel contacts. In the general case the equations are solved numerically for more realistic contacts, like for example diffusive connectors or dirty interfaces, which are characterized by continuous distributions of transmission eigenvalues between 0 and 1. We find that the gap vanishes in these cases, but the density of states is still suppressed around the superconducting gap edge. Distribution functions with a stronger weight at higher transmissions can be modeled through asymmetric ballistic double junctions, which even exhibit multiple gaps. Such spectral signatures are fundamental to disordered nanoscopic conductors and experimentally accessible.

Solvent primitive model of an electric double layer in slit-like pores: microscopic structure, adsorption and capacitance from a density functional approach

Directory of Open Access Journals (Sweden)

O. Pizio

2014-06-01

Full Text Available We investigate the electric double layer formed between charged walls of a slit-like pore and a solvent primitive model (SPM for electrolyte solution. The recently developed version of the weighted density functional approach for electrostatic interparticle interaction is applied to the study of the density profiles, adsorption and selectivity of adsorption of ions and solvent species. Our principal focus, however, is in the dependence of differential capacitance on the applied voltage, on the electrode and on the pore width. We discuss the properties of the model with respect to the behavior of a primitive model, i.e., in the absence of a hard-sphere solvent. We observed that the differential capacitance of the SPM on the applied electrostatic potential has the camel-like shape unless the ion fraction is high. Moreover, it is documented that the dependence of differential capacitance of the SPM on the pore width is oscillatory, which is in close similarity to the primitive model.

Obtaining macroscopic quantities for the contact line problem from Density Functional Theory using asymptotic methods

Science.gov (United States)

Sibley, David; Nold, Andreas; Kalliadasis, Serafim

2015-11-01

Density Functional Theory (DFT), a statistical mechanics of fluids approach, captures microscopic details of the fluid density structure in the vicinity of contact lines, as seen in computations in our recent study. Contact lines describe the location where interfaces between two fluids meet solid substrates, and have stimulated a wealth of research due to both their ubiquity in nature and technological applications and also due to their rich multiscale behaviour. Whilst progress can be made computationally to capture the microscopic to mesoscopic structure from DFT, complete analytical results to fully bridge to the macroscale are lacking. In this work, we describe our efforts to bring asymptotic methods to DFT to obtain results for contact angles and other macroscopic quantities in various parameter regimes. We acknowledge financial support from European Research Council via Advanced Grant No. 247031.

Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent molecules

International Nuclear Information System (INIS)

Cao, Siqin; Sheong, Fu Kit; Huang, Xuhui

2015-01-01

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

Solvent composition of one-step self-etch adhesives and dentine wettability.

Science.gov (United States)

Grégoire, Geneviève; Dabsie, Firas; Dieng-Sarr, Farimata; Akon, Bernadette; Sharrock, Patrick

2011-01-01

Our aim was to determine the wettability of dentine by four commercial self-etch adhesives and evaluate their spreading rate on the dentine surface. Any correlation with chemical composition was sought, particularly with the amount of solvent or HEMA present in the adhesive. The adhesives used were AdheSE One, Optibond All.In.One, Adper Easy Bond and XenoV. Chemical compositions were determined by proton nuclear magnetic resonance (NMR) spectroscopy of the adhesives dissolved in dimethylsulfoxide. Apparent contact angles for sessile drops of adhesives were measured on dentine slices as a function of time for up to 180s. The water contact angles were determined for fully polymerised adhesives. All adhesives were water-based with total solvent contents ranging from 27% to 73% for HEMA-free adhesives, and averaging 45% for HEMA containing adhesives. The contents in hydrophobic groups decreased as water contents increased. No differences were found in the adhesive contact angles after 180s even though the spreading rates were different for the products tested. Water contact angles differed significantly but were not correlated with HEMA or solvent presence. Manufacturers use different approaches to stabilise acid co-monomer ingredients in self-etch adhesives. Co-solvents, HEMA, or acrylamides without co-solvents are used to simultaneously etch and infiltrate dentine. A large proportion of water is necessary for decalcification action. Copyright © 2010 Elsevier Ltd. All rights reserved.

New RO TFC Membranes by Interfacial Polymerization in n-Dodecane with Various co-Solvents.

Science.gov (United States)

Al-Hobaib, Abdullah Sulaiman; Al-Suhybani, Mohammed Sulaiman; Al-Sheetan, Khalid Mohammed; Mousa, Hasan; Shaik, Mohammed Rafi

2016-04-29

The objective of this research is to prepare and characterize a new and highly efficient polyamide TFC RO membrane by interfacial polymerization in dodecane solvent mixed with co-solvents. Three co-solvents were tested namely; acetone, ethyl acetate, and diethyl ether of concentration of 0.5, 1, 2, 3, and 5 wt %. The modified membranes were characterized by SEM, EDX, AFM and contact angle techniques. The results showed that addition of co-solvent results in a decrease in the roughness, pore size and thickness of the produced membranes. However, as the concentration of the co-solvent increases the pore size of the membranes gets larger. Among the three co-solvents tested, acetone was found to result in membranes with the largest pore size and contact angle followed by diethyl ether then ethyl acetate. Measured contact angle increases as the concentration of the co-solvent increases reaching a constant value except for ethyl acetate where it was found to drop. Investigating flux and salt rejection by the formulated membranes showed that higher flux was attained when acetone was used as a co-solvent followed by diethyl ether then ethyl acetate. However, the highest salt rejection was achieved with diethyl ether.

Solvent sorting in (mixed solvent electrolyte) systems: Time-resolved ...

Indian Academy of Sciences (India)

lar solvents as an effective single component dipo- lar liquid that is characterized ... and time (t) dependent solvation energy of mobile dipo- lar solute with density ..... Even though this way for modification of C is purely ad- hoc, the observation ...

Essential roles of protein-solvent many-body correlation in solvent-entropy effect on protein folding and denaturation: Comparison between hard-sphere solvent and water

International Nuclear Information System (INIS)

Oshima, Hiraku; Kinoshita, Masahiro

2015-01-01

In earlier works, we showed that the entropic effect originating from the translational displacement of water molecules plays the pivotal role in protein folding and denaturation. The two different solvent models, hard-sphere solvent and model water, were employed in theoretical methods wherein the entropic effect was treated as an essential factor. However, there were similarities and differences in the results obtained from the two solvent models. In the present work, to unveil the physical origins of the similarities and differences, we simultaneously consider structural transition, cold denaturation, and pressure denaturation for the same protein by employing the two solvent models and considering three different thermodynamic states for each solvent model. The solvent-entropy change upon protein folding/unfolding is decomposed into the protein-solvent pair (PA) and many-body (MB) correlation components using the integral equation theories. Each component is further decomposed into the excluded-volume (EV) and solvent-accessible surface (SAS) terms by applying the morphometric approach. The four physically insightful constituents, (PA, EV), (PA, SAS), (MB, EV), and (MB, SAS), are thus obtained. Moreover, (MB, SAS) is discussed by dividing it into two factors. This all-inclusive investigation leads to the following results: (1) the protein-water many-body correlation always plays critical roles in a variety of folding/unfolding processes; (2) the hard-sphere solvent model fails when it does not correctly reproduce the protein-water many-body correlation; (3) the hard-sphere solvent model becomes problematic when the dependence of the many-body correlation on the solvent number density and temperature is essential: it is not quite suited to studies on cold and pressure denaturating of a protein; (4) when the temperature and solvent number density are limited to the ambient values, the hard-sphere solvent model is usually successful; and (5) even at the ambient

The Analysis of Three-Body Contact Temperature under the Different Third Particle Size, Density, and Value of Friction

Directory of Open Access Journals (Sweden)

Horng-Wen Wu

2017-10-01

Full Text Available Recently, many studies have investigated the friction, wear, and temperature characteristics of the interface between two relative movements. Such analyses often set the coefficient of friction as a fixed value and are analyzed in cases of two-body contact; however, the interface is often a three-body contact and the coefficient of friction varies depending on the operating conditions. This is a significant error in the analysis of contact characteristics, therefore, in this study, the actual interface and the change of the coefficient of friction were analyzed based on three-body micro-contact theory where the contact temperature was also analyzed and the difference between the generally assumed values were compared. The results showed that under three-body contact, the coefficient of total friction increased with an increase in particle size; and at a different particle size and area density of particles, the surface contact temperature increased with the plasticity index and load increases, and the particle contact temperature increased with the increasing particle size. The surface temperature rise was mainly affected by the ratio of the average temperature between surface 1 and surface 2 to the multiplication between the 100th root of the area density of particles and the square root of the equivalent surface roughness (Ts1s2_ave*/ηa0.01σ0.5 and the ratio of the 10th root of the mean particle diameter to the 100th root of the equivalent surface roughness (xa0.1/σ0.001. Particle temperature was mainly affected by the ratio of the 10th root of the mean particle diameter to the 100th root of the equivalent surface roughness (xa0.1/σ0.001 and the area density of particles ηa. Our study indicated that when the contact of surface with surface and the contact of the particles with the surface, the resulting heat balance was assigned to the particles and the surface in a three-body contact situation. Under this contact behavior, it could avoid

Temperature, pressure, and density of electron, atom and ion, in the breaking arc of silver-cadmium contacts used in medium current region

International Nuclear Information System (INIS)

Aida, Teizo

1979-01-01

Wear of silver-cadmium contacts at the time of breaking was studied. The materials of the contacts were silver-cadmium alloy and silver-cadmium oxide sinter. The spectra of arc discharge generated at the time of breaking contact were analyzed with a monochromator photo multiplier. The ratio of the densities of cadmium and silver atoms in the arc can be estimated from the observed intensities of spectrum lines. The electron density is obtained from the arc current density. The proportion of the cadmium atoms in the arc was about 30 percent. The densities of silver atoms and cadmium atoms can be estimated by the principle of thermal ionization equilibrium. The ion densities were also estimated. The partial pressures of silver and cadmium atoms in the arc can be obtained from the Boyle-Charles' law. A formula which gives the number of atoms liberated from the surfaces of contacts at the time of breaking was given by Boddy et al. (Kato, T.)

Separation by solvent extraction

International Nuclear Information System (INIS)

Holt, C.H. Jr.

1976-01-01

In a process for separating fission product values from U and Pu values contained in an aqueous solution, an oxidizing agent is added to the solution to secure U and Pu in their hexavalent state. The aqueous solution is contacted with a substantially water-immiscible organic solvent with agitation while the temperature is maintained at from -1 to -2 0 C until the major part of the water present is frozen. The solid ice phase is continuously separated as it is formed and a remaining aqueous liquid phase containing fission product values and a solvent phase containing Pu and U values are separated from each other. The last obtained part of the ice phase is melted and added to the separated liquid phase. The resulting liquid is treated with a new supply of solvent whereby it is practically depleted of U and Pu

Method of removing deterioration product in hydrocarbon type solvent

International Nuclear Information System (INIS)

Ito, Yoshifumi; Takashina, Toru; Murasawa, Kenji.

1988-01-01

Purpose: To remarkably reduce radioactive wastes by bringing adsorbents comprising titanium oxide and/or zirconium oxide into contact with hydrocarbon type solvents. Method: In a nuclear fuel re-processing step, an appropriate processing is applied to extraction solvents suffering from radioactive degradation, to separate the hydrocarbon solvents and store them in a solvent tank. Then, titanium oxide and/or zirconium oxide adsorbents are continuously mixed and agitated therewith to adsorb degradation products on the adsorbents. Then, they are introduced with adsorbent separators to recover purified hydrocarbon type solvents. Meanwhile, the separated adsorbents are discharged from pipeways. This enables to regenerate the hydrocarbon type solvents for reuse, as well as remarkably reduce the radioactive wastes. (Takahashi, M.)

[News on occupational contact dermatitis].

Science.gov (United States)

Crépy, Marie-Noëlle; Bensefa-Colas, Lynda

2014-03-01

Contact dermatitis--irritant contact dermatitis, allergic contact dermatitis and protein contact dermatitis--are the most common occupational skin diseases, most often localized to the hands. Contact urticaria is rarer The main occupational irritants are wet work, detergents and disinfectants, cutting oils, and solvents. The main occupational allergens are rubber additives, metals (chromium, nickel, cobalt), plastics (epoxy resins, acrylic), biocides and plants. Diagnosis is based on clinical examination, medical history and allergy testing. For a number of irritating or sensitizing agents, irritant or allergic dermatitis can be notified as occupational diseases. The two main prevention measures are reducing skin contact with irritants and complete avoidance of skin contact with offending allergens.

Method of purifying phosphoric acid after solvent extraction

International Nuclear Information System (INIS)

Kouloheris, A.P.; Lefever, J.A.

1979-01-01

A method of purifying phosphoric acid after solvent extraction is described. The phosphoric acid is contacted with a sorbent which sorbs or takes up the residual amount of organic carrier and the phosphoric acid separated from the organic carrier-laden sorbent. The method is especially suitable for removing residual organic carrier from phosphoric acid after solvent extraction uranium recovery. (author)

Biodiesel production from ethanolysis of palm oil using deep eutectic solvent (DES) as co-solvent

Science.gov (United States)

Manurung, R.; Winarta, A.; Taslim; Indra, L.

2017-06-01

Biodiesel produced from ethanolysis is more renewable and have better properties (higher oxidation stability, lower cloud and pour point) compared to methanolysis, but it has a disadvantage such as complicated purification. To improve ethanolysis process, deep eutectic solvent (DES) can be prepared from choline chloride and glycerol and used as co-solvent in ethanolysis. The deep eutectic solvent is formed from a quaternary ammonium salt (choline chloride) and a hydrogen bond donor (Glycerol), it is a non-toxic, biodegradable solvent compared to a conventional volatile organic solvent such as hexane. The deep eutectic solvent is prepared by mixing choline chloride and glycerol with molar ratio 1:2 at temperature 80 °C, stirring speed 300 rpm for 1 hour. The DES is characterized by its density and viscosity. The ethanolysis is performed at a reaction temperature of 70 °C, ethanol to oil molar ratio of 9:1, potassium hydroxide as catalyst concentration of 1.2 wt. DES as co-solvent with concentration 0.5 to 3 wt. stirring speed 400 rpm, and a reaction time 1 hour. The obtained biodiesel is then characterized by its density, viscosity, and ester content. The oil - ethanol phase condition is observed in the reaction tube. The oil - ethanol phase with DES tends to form meniscus compared to without DES, showed that oil and ethanol become more slightly miscible, which favors the reaction. Using DES as co-solvent in ethanolysis showed increasing in yield and easier purification. The esters properties meet the international standards ASTM D6751, with the highest yield achieved 83,67 with 99,77 conversion at DES concentration 2 . Increasing DES concentration above 2 in ethanolysis decrease the conversion and yield, because of the excessive glycerol in the systems makes the reaction equilibrium moves to the reactant side.

Plasma-polymerized films providing selective affinity to the polarity of vaporized organic solvents

International Nuclear Information System (INIS)

Akimoto, Takuo; Ikeshita, Yusuke; Terashima, Ryo; Karube, Isao

2009-01-01

Plasma-polymerized films (PPFs) were fabricated as recognition membranes for a vapor-sensing device, and their affinity to vaporized organic solvents was evaluated with surface plasmon resonance. The affinity we intended to create is the selective sorption of the vaporized organic solvents depending on their polarity. For this purpose, acetonitrile, ethylenediamine (EDA), styrene, hexamethyldisiloxane (HMDSO), and hexamethyldisilazane were used to fabricate PPFs. Vaporized methanol, ethanol, and 1-propanol were used as high-polar solvents to be analyzed. Hexane, toluene, and p-xylene were used as low-polar solvents. As a result, the HMDSO-PPF with 97.3 o of contact angle was found to provide affinity to the low-polar solvents. In contrast, the EDA-PPF with 7.1 o of contact angle provided affinity to the high-polar solvents. Observations of the surface morphology of the HMDSO- and EDA-PPFs with a scanning electron microscope revealed that they are composed of nano-scale islands.

Solvent density mode instability in non-polar solutions

Indian Academy of Sciences (India)

and excited states of the solute with the compressibility and solvent structure is found to have .... The organization of the rest of the paper is as follows. ...... For the ground state term, as C2 is nearly flat at qσ = q0 = 2π, we can safely ignore.

Theoretical study of solvent effects on the coil-globule transition

Science.gov (United States)

Polson, James M.; Opps, Sheldon B.; Abou Risk, Nicholas

2009-06-01

The coil-globule transition of a polymer in a solvent has been studied using Monte Carlo simulations of a single chain subject to intramolecular interactions as well as a solvent-mediated effective potential. This solvation potential was calculated using several different theoretical approaches for two simple polymer/solvent models, each employing hard-sphere chains and hard-sphere solvent particles as well as attractive square-well potentials between some interaction sites. For each model, collapse is driven by variation in a parameter which changes the energy mismatch between monomers and solvent particles. The solvation potentials were calculated using two fundamentally different methodologies, each designed to predict the conformational behavior of polymers in solution: (1) the polymer reference interaction site model (PRISM) theory and (2) a many-body solvation potential (MBSP) based on scaled particle theory introduced by Grayce [J. Chem. Phys. 106, 5171 (1997)]. For the PRISM calculations, two well-studied solvation monomer-monomer pair potentials were employed, each distinguished by the closure relation used in its derivation: (i) a hypernetted-chain (HNC)-type potential and (ii) a Percus-Yevick (PY)-type potential. The theoretical predictions were each compared to results obtained from explicit-solvent discontinuous molecular dynamics simulations on the same polymer/solvent model systems [J. Chem. Phys. 125, 194904 (2006)]. In each case, the variation in the coil-globule transition properties with solvent density is mostly qualitatively correct, though the quantitative agreement between the theory and prediction is typically poor. The HNC-type potential yields results that are more qualitatively consistent with simulation. The conformational behavior of the polymer upon collapse predicted by the MBSP approach is quantitatively correct for low and moderate solvent densities but is increasingly less accurate for higher densities. At high solvent densities

Evaluation of macromolecular electron-density map quality using the correlation of local r.m.s. density

International Nuclear Information System (INIS)

Terwilliger, Thomas C.; Berendzen, Joel

1999-01-01

The correlation of local r.m.s. density is shown to be a good measure of the presence of distinct solvent and macromolecule regions in macromolecular electron-density maps. It has recently been shown that the standard deviation of local r.m.s. electron density is a good indicator of the presence of distinct regions of solvent and protein in macromolecular electron-density maps [Terwilliger & Berendzen (1999 ▶). Acta Cryst. D55, 501–505]. Here, it is demonstrated that a complementary measure, the correlation of local r.m.s. density in adjacent regions on the unit cell, is also a good measure of the presence of distinct solvent and protein regions. The correlation of local r.m.s. density is essentially a measure of how contiguous the solvent (and protein) regions are in the electron-density map. This statistic can be calculated in real space or in reciprocal space and has potential uses in evaluation of heavy-atom solutions in the MIR and MAD methods as well as for evaluation of trial phase sets in ab initio phasing procedures

Irritant Contact Dermatitis : Diagnosis and Risk Factors

NARCIS (Netherlands)

Schuttelaar, Maria; Johansen, Jeanne Duus; Lepoittevin, Jean-Pierre; Thyssen, Jacob P.

2016-01-01

Irritant contact dermatitis is frequent and is induced by direct and repeated contact with skin irritants such as detergents, abrasives, solvents and physical factors such as dry air and occlusion (by wearing gloves) but also water. When dermatitis has developed, even a minimal skin irritation, like

Joint density-functional theory and its application to systems in solution

Science.gov (United States)

Petrosyan, Sahak A.

The physics of solvation, the interaction of water with solutes, plays a central role in chemistry and biochemistry, and it is essential for the very existence of life. Despite the central importance of water and the advent of the quantum theory early in the twentieth century, the link between the fundamental laws of physics and the observable properties of water remain poorly understood to this day. The central goal of this thesis is to develop a new formalism and framework to make the study of systems (solutes or surfaces) in contact with liquid water as practical and accurate as standard electronic structure calculations without the need for explicit averaging over large ensembles of configurations of water molecules. The thesis introduces a new form of density functional theory for the ab initio description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of a solute with a classical density-functional theory for the liquid into a single variational principle for the free energy of the combined system. Using the new form of density-functional theory for the ab initio description of electronic systems in contact with a molecular liquid environment, the thesis then presents the first detailed study of the impact of a solvent on the surface chemistry of Cr2O3, the passivating layer of stainless steel alloys. In comparison to a vacuum, we predict that the presence of water has little impact on the adsorption of chloride ions to the oxygen-terminated surface but has a dramatic effect on the binding of hydrogen to that surface. A key ingredient of a successful joint density functional theory is a good approximate functional for describing the solvent. We explore how the simplest examples of the best known class of approximate forms for the classical density functional fail when applied directly to water. The thesis then presents a computationally efficient density

The determination of bulk (apparent) density of plant fibres by density method

International Nuclear Information System (INIS)

Sharifah Hanisah Syed Abd Aziz; Raja Jamal Raja hedar; Zahid Abdullah

2004-01-01

The absolute density of plant fibres excludes all pores and lumen and therefore is a measure of the solid matter of the fibres. On the other hand the bulk density, which is being discussed here, includes all the solid matter and the pores of the fibres. In this work, the apparent density of the fibre was measured by using the Archimedes principle, which involves the immersion of a known weight of fibre into a solvent of lower density than the fibre. Toluene with a density of about 860 kg/m3 was chosen as a solvent. A tuft of fibre was weighed and recorded as W fa . The fibre was then immersed in toluene, which wetted the fibre, and made to rest on the weighing pan submerged in the solvent and the weight of the immersed fibre was recorded as W fs . The apparent density was then calculated using the equation. All the measurements were taken at room temperature. The fibre samples were not oven dried prior to measurement. (Author)

Influence of solvent absorption on the migration of Irganox 1076 from LDPE

NARCIS (Netherlands)

Helmroth, I.E.; Dekker, M.; Hankemeier, T.

2002-01-01

The effect of solvent absorption on additive migration was studied by relating the diffusion coefficient (D) of Irganox 1076 to the maximum solvent absorption of different solvents in low-density polyethylene (LDPE) film. Solvents tested were ethanol, isopropanol, isooctane, ethylacetate,

Viscosity, surface tension, density and contact angle of selected PbI2, PbCl2 and methylammonium lead halide perovskite solutions used in perovskite solar cells

Directory of Open Access Journals (Sweden)

Mohammad-Reza Ahmadian-Yazdi

2018-02-01

Full Text Available Perovskite solar cells (PSCs are currently under vigorous research and development, owing to their compelling power conversion efficiencies. PSCs are solution-processed and, therefore, are fabricated using casting and printing methods, such as spin, spray and blade coating. The coating characteristics significantly depend on the physical and rheological properties of the solutions. Thus, due to the scarcity of such properties, in this work, we report the surface tension, viscosity, density, and contact angle of selected methylammonium lead halide perovskite solutions, in order to gain insight into the behavior of the perovskite solutions and the range of such physical properties. The contact angles were measured on PEDOT:PSS and compact TiO2 (c-TiO2 substrates, commonly used as the underneath layers of the perovskite film. In total, 12 solutions of CH3NH3PbI3 and CH3NH3PbI3-xClx dissolved in common solvents, as well as solutions of PbI2, PbCl2, and CH3NH3I were tested. Among the results, it is shown that the tested perovskite solutions are Newtonian, the apparent contact angles on the mesoporous TiO2 (m-TiO2 are close to zero, on the PEDOT:PSS are around 10°, and on the c-TiO2 are around 30°. Also, contact angle hysteresis is observed in the case of the c-TiO2 substrates. Representative impact dynamics and spreading of perovskite solution droplets are also studied, to demonstrate the importance of the solution properties and process parameters on the coating process.

Viscosity, surface tension, density and contact angle of selected PbI2, PbCl2 and methylammonium lead halide perovskite solutions used in perovskite solar cells

Science.gov (United States)

Ahmadian-Yazdi, Mohammad-Reza; Rahimzadeh, Amin; Chouqi, Zineb; Miao, Yihe; Eslamian, Morteza

2018-02-01

Perovskite solar cells (PSCs) are currently under vigorous research and development, owing to their compelling power conversion efficiencies. PSCs are solution-processed and, therefore, are fabricated using casting and printing methods, such as spin, spray and blade coating. The coating characteristics significantly depend on the physical and rheological properties of the solutions. Thus, due to the scarcity of such properties, in this work, we report the surface tension, viscosity, density, and contact angle of selected methylammonium lead halide perovskite solutions, in order to gain insight into the behavior of the perovskite solutions and the range of such physical properties. The contact angles were measured on PEDOT:PSS and compact TiO2 (c-TiO2) substrates, commonly used as the underneath layers of the perovskite film. In total, 12 solutions of CH3NH3PbI3 and CH3NH3PbI3-xClx dissolved in common solvents, as well as solutions of PbI2, PbCl2, and CH3NH3I were tested. Among the results, it is shown that the tested perovskite solutions are Newtonian, the apparent contact angles on the mesoporous TiO2 (m-TiO2) are close to zero, on the PEDOT:PSS are around 10°, and on the c-TiO2 are around 30°. Also, contact angle hysteresis is observed in the case of the c-TiO2 substrates. Representative impact dynamics and spreading of perovskite solution droplets are also studied, to demonstrate the importance of the solution properties and process parameters on the coating process.

Alternative Solvents through Green Chemistry Project

Science.gov (United States)

Hintze, Paul E.; Quinn, Jacqueline

2014-01-01

Components in the aerospace industry must perform with accuracy and precision under extreme conditions, and surface contamination can be detrimental to the desired performance, especially in cases when the components come into contact with strong oxidizers such as liquid oxygen. Therefore, precision cleaning is an important part of a components preparation prior to utilization in aerospace applications. Current cleaning technologies employ a variety of cleaning agents, many of which are halogenated solvents that are either toxic or cause environmental damage. Thus, this project seeks to identify alternative precision cleaning solvents and technologies, including use of less harmful cleaning solvents, ultrasonic and megasonic agitation, low-pressure plasma cleaning techniques, and supercritical carbon dioxide extraction. Please review all data content found in the Public Data tab located at: https:techport.nasa.govview11697public

Superconductor (Nb)-charge density wave (NbSe sub 3) point-contact spectroscopy

CERN Document Server

Sinchenko, A A

2003-01-01

Measurements of differential current-voltage (I-V) characteristics of point contacts between Nb and the charge density wave (CDW) conductor NbSe sub 3 formed along the conducting chain direction are reported. Below the superconducting transition of Nb, we have clearly observed Andreev reflection of the gapless electrons of NbSe sub 3. Analysis of the spectra obtained indicates that when the energy of injected particles exceeds the superconducting energy gap, the superconductivity near the S-CDW interface is suppressed because of non-equilibrium effects.

Density and speed of sound of lithium bromide with organic solvents: Measurement and correlation

Energy Technology Data Exchange (ETDEWEB)

Zafarani-Moattar, Mohammed Taghi [Department of Physical Chemistry, Faculty of Chemistry, University of Tabriz, Tabriz 51664 (Iran, Islamic Republic of); Research Institute of Fundamental Sciences, Tabriz 51664 (Iran, Islamic Republic of)], E-mail: zafarani47@yahoo.com; Shekaari, Hemayat [Department of Physical Chemistry, Faculty of Chemistry, University of Tabriz, Tabriz 51664 (Iran, Islamic Republic of); Research Institute of Fundamental Sciences, Tabriz 51664 (Iran, Islamic Republic of)

2007-12-15

Densities, {rho}, and speed of sound, u, of the solutions of LiBr with non-aqueous solvents (methanol, ethanol, 2-propanol, acetone, and acetonitrile) having a wide range of dielectric constants were measured at T = 298.15 K. Also, these measurements were made for the system (LiBr + N,N-dimethylacetamide) at T = 323.15 K. For the investigated systems, the limiting values for apparent molar volume, V{sub {phi}}{sup 0}, and the apparent molar isentropic compressibility, {kappa}{sub {phi}}{sup 0}, were obtained from the Redlich-Mayer and an abbreviated form of the Pitzer equations. The Pitzer and NRTL equations were satisfactorily used for the correlation of apparent molar volumes, V{sub {phi}}, and the apparent molar isentropic compressibility, {kappa}{sub {phi}}, values of the studied systems.

Contact resistance problems applying ERT on low bulk density forested stony soils. Is there a solution?

Science.gov (United States)

Deraedt, Deborah; Touzé, Camille; Robert, Tanguy; Colinet, Gilles; Degré, Aurore; Garré, Sarah

2015-04-01

Electrical resistivity tomography (ERT) has often been put forward as a promising tool to quantify soil water and solute fluxes in a non-invasive way. In our experiment, we wanted to determine preferential flow processes along a forested hillslope using a saline tracer with ERT. The experiment was conducted in the Houille watershed, subcatchment of the Meuse located in the North of Belgian Ardennes (50° 1'52.6'N, 4° 53'22.5'E). The climate is continental but the soil under spruce (Picea abies (L.) Karst.) and Douglas fire stand (Pseudotsuga menziesii (Mirb.) Franco) remains quite dry (19% WVC in average) during the whole year. The soil is Cambisol and the parent rock is Devonian schist covered with variable thickness of silty loam soil. The soil density ranges from 1.13 to 1.87 g/cm3 on average. The stone content varies from 20 to 89% and the soil depth fluctuates between 70 and 130 cm. The ERT tests took place on June 1st 2012, April 1st, 2nd and 3rd 2014 and May 12th 2014. We used the Terrameter LS 12 channels (ABEM, Sweden) in 2012 test and the DAS-1 (Multi-Phase Technologies, United States) in 2014. Different electrode configurations and arrays were adopted for different dates (transect and grid arrays and Wenner - Schlumberger, Wenner alpha and dipole-dipole configurations). During all tests, we systematically faced technical problems, mainly related to bad electrode contact. The recorded data show values of contact resistance above 14873 Ω (our target value would be below 3000 Ω). Subsequently, we tried to improve the contact by predrilling the soil and pouring water in the electrode holes. The contact resistance improved to 14040 Ω as minimum. The same procedure with liquid mud was then tested to prevent quick percolation of the water from the electrode location. As a result, the lower contact resistance dropped to 11745 Ω. Finally, we applied about 25 litre of saline solution (CaCl2, 0.75g/L) homogeneously on the electrode grid. The minimum value of

Fluoro-Carbonate Solvents for Li-Ion Cells

International Nuclear Information System (INIS)

NAGASUBRAMANIAN, GANESAN

1999-01-01

A number of fluoro-carbonate solvents were evaluated as electrolytes for Li-ion cells. These solvents are fluorine analogs of the conventional electrolyte solvents such as dimethyl carbonate, ethylene carbonate, diethyl carbonate in Li-ion cells. Conductivity of single and mixed fluoro carbonate electrolytes containing 1 M LiPF(sub 6) was measured at different temperatures. These electrolytes did not freeze at -40 C. We are evaluating currently, the irreversible 1st cycle capacity loss in carbon anode in these electrolytes and the capacity loss will be compared to that in the conventional electrolytes. Voltage stability windows of the electrolytes were measured at room temperature and compared with that of the conventional electrolytes. The fluoro-carbon electrolytes appear to be more stable than the conventional electrolytes near Li voltage. Few preliminary electrochemical data of the fluoro-carbonate solvents in full cells are reported in the literature. For example, some of the fluorocarbonate solvents appear to have a wider voltage window than the conventional electrolyte solvents. For example, methyl 2,2,2 trifluoro ethyl carbonate containing 1 M LiPF(sub 6) electrolyte has a decomposition voltage exceeding 6 V vs. Li compared to and lt;5 V for conventional electrolytes. The solvent also appears to be stable in contact with lithium at room temperature

A multi-wavelength, high-contrast contact radiography system for the study of low-density aerogel foams

Energy Technology Data Exchange (ETDEWEB)

Opachich, Y. P., E-mail: opachiyp@nv.doe.gov; Koch, J. A.; Haugh, M. J.; Romano, E.; Lee, J. J.; Huffman, E.; Weber, F. A. [National Security Technologies, LLC, Livermore, California 94550 (United States); Bowers, J. W. [National Security Technologies, LLC, Livermore, California 94550 (United States); University of California at Berkeley, Berkeley, California 94720 (United States); Benedetti, L. R.; Wilson, M.; Prisbrey, S. T.; Wehrenberg, C. E.; Baumann, T. F.; Lenhardt, J. M.; Cook, A.; Arsenlis, A.; Park, H.-S.; Remington, B. A. [Lawrence Livermore National Laboratory, Livermore, California 94551 (United States)

2016-07-15

A multi-wavelength, high contrast contact radiography system has been developed to characterize density variations in ultra-low density aerogel foams. These foams are used to generate a ramped pressure drive in materials strength experiments at the National Ignition Facility and require precision characterization in order to reduce errors in measurements. The system was used to characterize density variations in carbon and silicon based aerogels to ∼10.3% accuracy with ∼30 μm spatial resolution. The system description, performance, and measurement results collected using a 17.8 mg/cc carbon based JX–6 (C{sub 20}H{sub 30}) aerogel are discussed in this manuscript.

Modeling of Salt Solubilities in Mixed Solvents

DEFF Research Database (Denmark)

Chiavone-Filho, O.; Rasmussen, Peter

2000-01-01

A method to correlate and predict salt solubilities in mixed solvents using a UNIQUAC+Debye-Huckel model is developed. The UNIQUAC equation is applied in a form with temperature-dependent parameters. The Debye-Huckel model is extended to mixed solvents by properly evaluating the dielectric...... constants and the liquid densities of the solvent media. To normalize the activity coefficients, the symmetric convention is adopted. Thermochemical properties of the salt are used to estimate the solubility product. It is shown that the proposed procedure can describe with good accuracy a series of salt...

3DRISM-HI-D2MSA: an improved analytic theory to compute solvent structure around hydrophobic solutes with proper treatment of solute–solvent electrostatic interactions

KAUST Repository

Cao, Siqin

2017-12-22

The 3D reference interaction site model (3DRISM) is a powerful tool to study the thermodynamic and structural properties of liquids. However, for hydrophobic solutes, the inhomogeneity of the solvent density around them poses a great challenge to the 3DRISM theory. To address this issue, we have previously introduced the hydrophobic-induced density inhomogeneity theory (HI) for purely hydrophobic solutes. To further consider the complex hydrophobic solutes containing partial charges, here we propose the D2MSA closure to incorporate the short-range and long-range interactions with the D2 closure and the mean spherical approximation, respectively. We demonstrate that our new theory can compute the solvent distributions around real hydrophobic solutes in water and complex organic solvents that agree well with the explicit solvent molecular dynamics simulations.

3DRISM-HI-D2MSA: an improved analytic theory to compute solvent structure around hydrophobic solutes with proper treatment of solute–solvent electrostatic interactions

KAUST Repository

Cao, Siqin; Zhu, Lizhe; Huang, Xuhui

2017-01-01

The 3D reference interaction site model (3DRISM) is a powerful tool to study the thermodynamic and structural properties of liquids. However, for hydrophobic solutes, the inhomogeneity of the solvent density around them poses a great challenge to the 3DRISM theory. To address this issue, we have previously introduced the hydrophobic-induced density inhomogeneity theory (HI) for purely hydrophobic solutes. To further consider the complex hydrophobic solutes containing partial charges, here we propose the D2MSA closure to incorporate the short-range and long-range interactions with the D2 closure and the mean spherical approximation, respectively. We demonstrate that our new theory can compute the solvent distributions around real hydrophobic solutes in water and complex organic solvents that agree well with the explicit solvent molecular dynamics simulations.

3DRISM-HI-D2MSA: an improved analytic theory to compute solvent structure around hydrophobic solutes with proper treatment of solute–solvent electrostatic interactions

Science.gov (United States)

Cao, Siqin; Zhu, Lizhe; Huang, Xuhui

2018-04-01

The 3D reference interaction site model (3DRISM) is a powerful tool to study the thermodynamic and structural properties of liquids. However, for hydrophobic solutes, the inhomogeneity of the solvent density around them poses a great challenge to the 3DRISM theory. To address this issue, we have previously introduced the hydrophobic-induced density inhomogeneity theory (HI) for purely hydrophobic solutes. To further consider the complex hydrophobic solutes containing partial charges, here we propose the D2MSA closure to incorporate the short-range and long-range interactions with the D2 closure and the mean spherical approximation, respectively. We demonstrate that our new theory can compute the solvent distributions around real hydrophobic solutes in water and complex organic solvents that agree well with the explicit solvent molecular dynamics simulations.

The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents

Directory of Open Access Journals (Sweden)

Francisco Cervantes-Navarro

2013-01-01

Full Text Available The Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF were evaluated for the calculation of the UV-Vis spectra of the indigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT and the polarized continuum model (PCM. The maximum absorption wavelengths predicted for each functional were compared with the known experimental results.

Effects of solvent evaporation conditions on solvent vapor annealed cylinder-forming block polymer thin films

Science.gov (United States)

Grant, Meagan; Jakubowski, William; Nelson, Gunnar; Drapes, Chloe; Baruth, A.

Solvent vapor annealing is a less time and energy intensive method compared to thermal annealing, to direct the self-assembly of block polymer thin films. Periodic nanostructures have applications in ultrafiltration, magnetic arrays, or other structures with nanometer dimensions, driving its continued interest. Our goal is to create thin films with hexagonally packed, perpendicular aligned cylinders of poly(lactide) in a poly(styrene) matrix that span the thickness of the film with low anneal times and low defect densities, all with high reproducibility, where the latter is paramount. Through the use of our computer-controlled, pneumatically-actuated, purpose-built solvent vapor annealing chamber, we have the ability to monitor and control vapor pressure, solvent concentration within the film, and solvent evaporation rate with unprecedented precision and reliability. Focusing on evaporation, we report on two previously unexplored areas, chamber pressure during solvent evaporation and the flow rate of purging gas aiding the evaporation. We will report our exhaustive results following atomic force microscopy analysis of films exposed to a wide range of pressures and flow rates. Reliably achieving well-ordered films, while occurring within a large section of this parameter space, was correlated with high-flow evaporation rates and low chamber pressures. These results have significant implications on other methods of solvent annealing, including ``jar'' techniques.

From micelle supramolecular assemblies in selective solvents to isoporous membranes

KAUST Repository

Nunes, Suzana Pereira; Karunakaran, Madhavan; Neelakanda, Pradeep; Behzad, Ali Reza; Hooghan, Bobby; Sougrat, Rachid; He, Haoze; Peinemann, Klaus-Viktor

2011-01-01

The supramolecular assembly of PS-b-P4VP copolymer micelles induced by selective solvent mixtures was used to manufacture isoporous membranes. Micelle order in solution was confirmed by cryo-scanning electron microscopy in casting solutions, leading to ordered pore morphology. When dioxane, a solvent that interacts poorly with the micelle corona, was added to the solution, polymer-polymer segment contact was preferential, increasing the intermicelle contact. Immersion in water gave rise to asymmetric porous membranes with exceptional pore uniformity and high porosity. The introduction of a small number of carbon nanotubes to the casting solution improved the membrane stability and the reversibility of the gate response in the presence of different pH values. © 2011 American Chemical Society.

From micelle supramolecular assemblies in selective solvents to isoporous membranes

KAUST Repository

Nunes, Suzana Pereira

2011-08-16

The supramolecular assembly of PS-b-P4VP copolymer micelles induced by selective solvent mixtures was used to manufacture isoporous membranes. Micelle order in solution was confirmed by cryo-scanning electron microscopy in casting solutions, leading to ordered pore morphology. When dioxane, a solvent that interacts poorly with the micelle corona, was added to the solution, polymer-polymer segment contact was preferential, increasing the intermicelle contact. Immersion in water gave rise to asymmetric porous membranes with exceptional pore uniformity and high porosity. The introduction of a small number of carbon nanotubes to the casting solution improved the membrane stability and the reversibility of the gate response in the presence of different pH values. © 2011 American Chemical Society.

Apparatus and method for removing solvent from carbon dioxide in resin recycling system

Science.gov (United States)

Bohnert, George W [Harrisonville, MO; Hand, Thomas E [Lee's Summit, MO; DeLaurentiis, Gary M [Jamestown, CA

2009-01-06

A two-step resin recycling system and method solvent that produces essentially contaminant-free synthetic resin material. The system and method includes one or more solvent wash vessels to expose resin particles to a solvent, the solvent contacting the resin particles in the one or more solvent wash vessels to substantially remove contaminants on the resin particles. A separator is provided to separate the solvent from the resin particles after removal from the one or more solvent wash vessels. The resin particles are next exposed to carbon dioxide in a closed loop carbon dioxide system. The closed loop system includes a carbon dioxide vessel where the carbon dioxide is exposed to the resin, substantially removing any residual solvent remaining on the resin particles after separation. A separation vessel is also provided to separate the solvent from the solvent laden carbon dioxide. Both the carbon dioxide and the solvent are reused after separation in the separation vessel.

Stability of the solid electrolyte Li{sub 3}OBr to common battery solvents

Energy Technology Data Exchange (ETDEWEB)

Schroeder, D.J. [Department of Engineering Technology, College of Engineering and Engineering Technology, Northern Illinois University, 301B Still Gym, DeKalb, IL 60115 (United States); Hubaud, A.A. [Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439-4837 (United States); Vaughey, J.T., E-mail: vaughey@anl.gov [Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439-4837 (United States)

2014-01-01

Graphical abstract: The stability of the anti-perovskite phase Li{sub 3}OBr has been assessed in a variety of battery solvents. - Highlights: • Lithium stable solid electrolyte Li{sub 3}OBr unstable to polar organic solvents. • Solvation with no dissolution destroys long-range structure. • Ion exchange with protons observed. - Abstract: Recently a new class of solid lithium ion conductors was reported based on the anti-perovskite structure, notably Li{sub 3}OCl and Li{sub 3}OBr. For many beyond lithium-ion battery uses, the solid electrolyte is envisioned to be in direct contact with liquid electrolytes and lithium metal. In this study we evaluated the stability of the Li{sub 3}OBr phase against common battery solvents electrolytes, including diethylcarbonate (DEC) and dimethylcarbonate (DMC), as well as a LiPF{sub 6} containing commercial electrolyte. In contact with battery-grade organic solvents, Li{sub 3}OBr was typically found to be insoluble but lost its crystallinity and reacted with available protons and in some cases with the solvent. A low temperature heat treatment was able to restore crystallinity of the samples; however evidence of proton ion exchange was conserved.

Compressed air-assisted solvent extraction (CASX) for metal removal.

Science.gov (United States)

Li, Chi-Wang; Chen, Yi-Ming; Hsiao, Shin-Tien

2008-03-01

A novel process, compressed air-assisted solvent extraction (CASX), was developed to generate micro-sized solvent-coated air bubbles (MSAB) for metal extraction. Through pressurization of solvent with compressed air followed by releasing air-oversaturated solvent into metal-containing wastewater, MSAB were generated instantaneously. The enormous surface area of MSAB makes extraction process extremely fast and achieves very high aqueous/solvent weight ratio (A/S ratio). CASX process completely removed Cr(VI) from acidic electroplating wastewater under A/S ratio of 115 and extraction time of less than 10s. When synthetic wastewater containing Cd(II) of 50mgl(-1) was treated, A/S ratios of higher than 714 and 1190 could be achieved using solvent with extractant/diluent weight ratio of 1:1 and 5:1, respectively. Also, MSAB have very different physical properties, such as size and density, compared to the emulsified solvent droplets, making separation and recovery of solvent from treated effluent very easy.

Effect of solvent polarity and temperature on the spectral and thermodynamic properties of exciplexes of 1-cyanonaphthalene with hexamethylbenzene in organic solvents

International Nuclear Information System (INIS)

Asim, Sadia; Mansha, Asim; Grampp, Günter; Landgraf, Stephan; Zahid, Muhammad; Bhatti, Ijaz Ahmad

2014-01-01

Study of the effect of solvent polarity and temperature is done on the exciplex emission spectra of 1-cyanonaphthalene with hexamethylbenzene. Exciplex system is studied in the range of partially polar solvents and in solvent mixture of propyl acetate and butyronitrile. The unique feature of this solvent mixture is that only the solvent polarity changes (6.0≤ε s ≤24.7) with the change in the mole fraction of solvents whereas the solvent viscosity and refractive index remains unaffected. Thermodynamic properties are calculated according to the models developed by Weller and Kuzmin. Fluorescence lifetimes for both the fluorophore as well as the exciplex are evaluated in all used solvents. Exciplex energetics as a function of solvent polarity and temperature are also discussed. Kuzmin model of self-consistent polarization is used for the explanation of the exciplex emission spectra. The effects of solvent polarity and temperature on energy of zero–zero transitions (hv 0 / ), Huang–Rhys factor (S), Gauss broadening of vibronic level (σ) and the dominant high-frequency vibration (hν ν ) are investigated. The strong dependence of exciplex stability and energetics upon the solvent polarity and temperature are observed. Full charge transfer exciplexes were observed in solvents of all polarities and stronger exciplex with large emission intensities were found in solvents of low polarities but with the increase in solvent polarity the exciplex becomes weak and they dissociate fastly into radical ion pairs. The kinetic model of Kuzmin was observed to reduce into the Weller kinetic model for this exciplex system with ∆G ET = −0.22 eV and the spectral shift, h∆ν>0.2 eV. - Highlights: • Exciplex formed as a result of mixing of charge transfer and locally excited states. • Effect of solvents polarity and temperature on the exciplex stability and thermodynamics. • Solvent polarity will decide the formation of contact radical ion pair or solvent separated

Unusual dewetting of thin polymer films in liquid media containing a poor solvent and a nonsolvent.

Science.gov (United States)

Xu, Lin; Sharma, Ashutosh; Joo, Sang Woo; Liu, Hui; Shi, Tongfei

2014-12-16

We investigate the control of pattern size and kinetics in spontaneous dewetting of thin polymer films (polystyrene) that are stable to thermal annealing by annealing in a poor solvent (acetone)/nonsolvent (ethanol or n-hexane) liquid mixture. Dewetting occurs by the formation and growth of circular holes that coalesce to form droplets. The influence of the nature and the volume fraction of the nonsolvents on the contact angle of polymer droplets, number density of holes, and the kinetics of holes formation and growth is studied. Addition of ethanol greatly increases the hole density and slows down the kinetics substantially, while affecting only a small change in wettability. n-Hexane addition shows an interesting nonmonotonic response in decreasing the hole density and contact angle in the volume fraction range of 0-0.3 but an opposite effect beyond that. Although the two nonsolvents chosen cannot by themselves induce dewetting, their relative affinity for the solid substrate vis-à-vis acetone can strongly influence the observed dewetting scenarios that are not understood by the existing theoretical considerations. n-Hexane, for example, has great affinity for silicon substrate. In addition to the changes in wettability, viscosity, and film interfacial tension engendered by the nonsolvents, the possibility of the formation of adsorbed liquid layers at the substrate-polymer interface, which can modify the interfacial friction and slippage, needs to be considered.

Development of Effective Solvent Modifiers for the Solvent Extraction of Cesium from Alkaline High-Level Tank Waste

International Nuclear Information System (INIS)

Bonnesen, Peter V.; Delmau, Laetitia H.; Moyer, Bruce A.; Lumetta, Gregg J.

2003-01-01

A series of novel alkylphenoxy fluorinated alcohols were prepared and investigated for their effectiveness as modifiers in solvents containing calix(4)arene-bis-(tert-octylbenzo)-crown-6 for extracting cesium from alkaline nitrate media. A modifier that contained a terminal 1,1,2,2-tetrafluoroethoxy group was found to decompose following long-term exposure to warm alkaline solutions. However, replacement of the tetrafluoroethoxy group with a 2,2,3,3-tetrafluoropropoxy group led to a series of modifiers that possessed the alkaline stability required for a solvent extraction process. Within this series of modifiers, the structure of the alkyl substituent (tert-octyl, tert-butyl, tert-amyl, and sec-butyl) of the alkylphenoxy moiety was found to have a profound impact on the phase behavior of the solvent in liquid-liquid contacting experiments, and hence on the overall suitability of the modifier for a solvent extraction process. The sec-butyl derivative(1-(2,2,3,3-tetrafluoropropoxy)-3- (4-sec-butylphenoxy)-2-propanol) (Cs-7SB) was found to possess the best overall balance of properties with respect to third phase and coalescence behavior, cleanup following degradation, resistance to solids formation, and cesium distribution behavior. Accordingly, this modifier was selected for use as a component of the solvent employed in the Caustic-Side Solvent Extraction (CSSX) process for removing cesium from high level nuclear waste (HLW) at the U.S. Department of Energy's (DOE) Savannah River Site. In batch equilibrium experiments, this solvent has also been successfully shown to extract cesium from both simulated and actual solutions generated from caustic leaching of HLW tank sludge stored in tank B-110 at the DOE's Hanford Site.

Interaction of organic solvent with a subbituminous coal below pyrolysis temperature

Energy Technology Data Exchange (ETDEWEB)

Lindsey, D.; Grens, E.A.

1978-06-01

The interactions of a subbituminous coal with certain binary organic solvent mixtures have been studied at 250/sup 0/C. Mixtures of pyridine, quinoline, piperidine, tetrahydroquinoline, and ethylenediamine with either toluene or tetralin were contacted with coal in a successive batch, stirred reactor, the extractions being carried to near completion. Two distinct behaviors of extraction yield as a function of composition have been identified. In the majority of the solvent mixtures the extraction yield increases linearly with increasing concentration of the more active solvent. When the active solvent is ethylenediamine, however, the extraction yield increases rapidly when small concentrations of ethylenediamine are used but then levels out close to its maximum value in a 50 to 50 mix. This behavior is an indication that, except in the case of ethylenediamine, the activity of solvent mixtures is a function of bulk solution properties.

Chlorinated solvents in groundwater of the United States

Science.gov (United States)

Moran, M.J.; Zogorski, J.S.; Squillace, P.J.

2007-01-01

Four chlorinated solvents-methylene chloride, perchloroethene (PCE), 1,1,1-trichloroethane, and trichloroethene (TCE)-were analyzed in samples of groundwater taken throughout the conterminous United States by the U.S. Geological Survey. The samples were collected between 1985 and 2002 from more than 5,000 wells. Of 55 volatile organic compounds (VOCs) analyzed in groundwater samples, solvents were among the most frequently detected. Mixtures of solvents in groundwater were common and may be the result of common usage of solvents or degradation of one solvent to another. Relative to other VOCs with Maximum Contaminant Levels (MCLs), PCE and TCE ranked high in terms of the frequencies of concentrations greater than or near MCLs. The probability of occurrence of solvents in groundwater was associated with dissolved oxygen content of groundwater, sources such as urban land use and population density, and hydraulic properties of the aquifer. The results reinforce the importance of understanding the redox conditions of aquifers and the hydraulic properties of the saturated and vadose zones in determining the intrinsic susceptibility of groundwater to contamination by solvents. The results also reinforce the importance of controlling sources of solvents to groundwater. ?? 2007 American Chemical Society.

Dependence of compressive strength of green compacts on pressure, density and contact area of powder particles

International Nuclear Information System (INIS)

Salam, A.; Akram, M.; Shahid, K.A.; Javed, M.; Zaidi, S.M.

1994-08-01

The relationship between green compressive strength and compacting pressure as well as green density has been investigated for uniaxially pressed aluminium powder compacts in the range 0 - 520 MPa. Two linear relationships occurred between compacting pressure and green compressive strength which corresponded to powder compaction stages II and III respectively, increase in strength being large during stage II and quite small in stage III with increasing pressure. On the basis of both, the experimental results and a previous model on cold compaction of powder particles, relationships between green compressive strength and green density and interparticle contact area of the compacts has been established. (author) 9 figs

Solvent effect on polystyrene surface roughness on top of QCM sensor

Energy Technology Data Exchange (ETDEWEB)

Sakti, Setyawan P., E-mail: sakti@ub.ac.id; Rahmawati, Eka; Robiandi, Fadli [Advanced System and Material Technology, Laboratory of Instrumentation and Measurement Department of Physics, Brawijaya University (Indonesia)

2016-03-11

Quartz Crystal Microbalance (QCM) has been used as a basis for many chemical sensors and biosensor. Its sensitivity to mass change which can detect a mass change on its surface down to sub ng/cm2 is one of its interesting aspects. Another interesting feature is its ability to work in liquid environment. However, there are many aspects which influence QCM sensor properties in contact with liquid. One of the aspects is surface roughness of the matrix layer where on top of it a biological sensitive layer will be immobilized. One of matrix layers in the immobilizing biological sensitive layer was polystyrene. Polystyrene was coated on the QCM sensor by using the spin coating method. During the coating process, polystyrene was solved using non-polar solvent. It is known that the physical and chemical properties of the solvent affect a transition process from soluble polymer becoming rigid polymer layer. In this work, we show that polystyrene solved in chloroform has a higher surface roughness compare to one solved in toluene, xylene, or tetrahydrofuran. Surface roughness of the polystyrene coating were measured using a non-contact profilometer. However, we also found that there is no difference on the electrical impedance of the QCM sensor coated with polystyrene resulted from differing solvent when the sensor was in contact with air and water. Thus, all of the mentioned solvent can be used to solve the polystyrene as a coating material for QCM sensor without affecting the electrical performance of the sensor, but the choice of the solution can be used as a simple method to control the difference roughness of the polystyrene coating.

Effect of solvent polarity and temperature on the spectral and thermodynamic properties of exciplexes of 1-cyanonaphthalene with hexamethylbenzene in organic solvents

Energy Technology Data Exchange (ETDEWEB)

Asim, Sadia [Institute of Physical and Theoretical Chemistry, Graz University of Technology, Stremaryrgasse 9, A-8010 Graz (Austria); Department of Chemistry and Biochemistry, University of Agriculture, Faisalabad (Pakistan); Mansha, Asim [Institute of Physical and Theoretical Chemistry, Graz University of Technology, Stremaryrgasse 9, A-8010 Graz (Austria); Department of Chemistry, Government College University, Faisalabad (Pakistan); Grampp, Günter, E-mail: grampp@tugraz.at [Institute of Physical and Theoretical Chemistry, Graz University of Technology, Stremaryrgasse 9, A-8010 Graz (Austria); Landgraf, Stephan [Institute of Physical and Theoretical Chemistry, Graz University of Technology, Stremaryrgasse 9, A-8010 Graz (Austria); Zahid, Muhammad [Institute of Physical and Theoretical Chemistry, Graz University of Technology, Stremaryrgasse 9, A-8010 Graz (Austria); Department of Chemistry and Biochemistry, University of Agriculture, Faisalabad (Pakistan); Bhatti, Ijaz Ahmad [Department of Chemistry and Biochemistry, University of Agriculture, Faisalabad (Pakistan)

2014-09-15

Study of the effect of solvent polarity and temperature is done on the exciplex emission spectra of 1-cyanonaphthalene with hexamethylbenzene. Exciplex system is studied in the range of partially polar solvents and in solvent mixture of propyl acetate and butyronitrile. The unique feature of this solvent mixture is that only the solvent polarity changes (6.0≤ε{sub s}≤24.7) with the change in the mole fraction of solvents whereas the solvent viscosity and refractive index remains unaffected. Thermodynamic properties are calculated according to the models developed by Weller and Kuzmin. Fluorescence lifetimes for both the fluorophore as well as the exciplex are evaluated in all used solvents. Exciplex energetics as a function of solvent polarity and temperature are also discussed. Kuzmin model of self-consistent polarization is used for the explanation of the exciplex emission spectra. The effects of solvent polarity and temperature on energy of zero–zero transitions (hv{sub 0}{sup /}), Huang–Rhys factor (S), Gauss broadening of vibronic level (σ) and the dominant high-frequency vibration (hν{sub ν}) are investigated. The strong dependence of exciplex stability and energetics upon the solvent polarity and temperature are observed. Full charge transfer exciplexes were observed in solvents of all polarities and stronger exciplex with large emission intensities were found in solvents of low polarities but with the increase in solvent polarity the exciplex becomes weak and they dissociate fastly into radical ion pairs. The kinetic model of Kuzmin was observed to reduce into the Weller kinetic model for this exciplex system with ∆G{sub ET} = −0.22 eV and the spectral shift, h∆ν>0.2 eV. - Highlights: • Exciplex formed as a result of mixing of charge transfer and locally excited states. • Effect of solvents polarity and temperature on the exciplex stability and thermodynamics. • Solvent polarity will decide the formation of contact radical ion pair

High-Throughput Synthetic Chemistry Enabled by Organic Solvent Disintegrating Tablet.

Science.gov (United States)

Li, Tingting; Xu, Lei; Xing, Yanjun; Xu, Bo

2017-01-17

Synthetic chemistry remains a time- and labor-intensive process of inherent hazardous nature. Our organic solvent disintegrating tablet (O-Tab) technology has shown potential to make industrial/synthetic chemistry more efficient. As is the case with pharmaceutical tablets, our reagent-containing O-Tabs are mechanically strong, but disintegrate rapidly when in contact with reaction media (organic solvents). For O-Tabs containing sensitive chemicals, they can be further coated to insulate them from air and moisture. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Solvent-assisted polymer micro-molding

Institute of Scientific and Technical Information of China (English)

HAN LuLu; ZHOU Jing; GONG Xiao; GAO ChangYou

2009-01-01

The micro-molding technology has played an important role in fabrication of polymer micro-patterns and development of functional devices.In such a process,suitable solvent can swell or dissolve the polymer films to decrease their glass transition temperature (Tg) and viscosity and thereby improve flowing ability.Consequently,it is easy to obtain the 2D and 3D patterns with high fidelity by the solvent-assisted micro-molding.Compared with the high temperature molding,this technology overcomes some shortcomings such as shrinking after cooling,degradation at high temperature,difficulty in processing some functional materials having high Tg,etc.It can be applied to making patterns not only on polymer monolayers but also on polyelectrolyte multilayers.Moreover,the compressioninduced patterns on the multilayers are chemically homogenous but physically heterogeneous.In this review,the controlling factors on the pattern quality are also discussed,including materials of the mold,solvent,pressure,temperature and pattern density.

Measurement and correlation of solubility of ciclesonide in seven pure organic solvents

International Nuclear Information System (INIS)

Zhou, Lina; Yin, Qiuxiang; Guo, Zhiqiang; Lu, Haijiao; Liu, Mingyan; Chen, Wei; Hou, Baohong

2017-01-01

Highlights: • The solubility of ciclesonide in seven pure organic solvents was determined by gravimetric method. • The solubility order was interpreted by virtue of density function theory (DFT). • The experimental solubility of ciclesonide was correlated by four thermodynamic models. • Mixing thermodynamic properties of ciclesonide were calculated and discussed. - Abstract: The solubility of ciclesonide in seven organic solvents (ethanol, 2-propanol, 1-propanol, 1-butanol, acetonitrile, toluene and ethyl acetate) in the temperature range from 278.15 K to 313.15 K was measured by gravimetrical method under atmospheric pressure. The results indicate that the solubility of ciclesonide increases with elevating temperature in all investigated solvents. The solubility order in different solvents was interpreted through comparing interaction force between solute and solvent molecules by virtue of density function theory (DFT). Thermodynamic equations including the modified Apelblat equation, λh equation, Wilson equation and NRTL equation are all suitable to correlate the solubility results. Based on the Wilson equation, the thermodynamic parameters from the mixing process are calculated, and the results indicate the mixing process of ciclesonide in the selected pure solvents is spontaneous and entropy-driven.

Efficient molecular density functional theory using generalized spherical harmonics expansions.

Science.gov (United States)

Ding, Lu; Levesque, Maximilien; Borgis, Daniel; Belloni, Luc

2017-09-07

We show that generalized spherical harmonics are well suited for representing the space and orientation molecular density in the resolution of the molecular density functional theory. We consider the common system made of a rigid solute of arbitrary complexity immersed in a molecular solvent, both represented by molecules with interacting atomic sites and classical force fields. The molecular solvent density ρ(r,Ω) around the solute is a function of the position r≡(x,y,z) and of the three Euler angles Ω≡(θ,ϕ,ψ) describing the solvent orientation. The standard density functional, equivalent to the hypernetted-chain closure for the solute-solvent correlations in the liquid theory, is minimized with respect to ρ(r,Ω). The up-to-now very expensive angular convolution products are advantageously replaced by simple products between projections onto generalized spherical harmonics. The dramatic gain in speed of resolution enables to explore in a systematic way molecular solutes of up to nanometric sizes in arbitrary solvents and to calculate their solvation free energy and associated microscopic solvent structure in at most a few minutes. We finally illustrate the formalism by tackling the solvation of molecules of various complexities in water.

Hydrophobic and low density silica aerogels dried at ambient pressure using TEOS precursor

International Nuclear Information System (INIS)

Gurav, Jyoti L.; Rao, A. Venkateswara; Bangi, Uzma K.H.

2009-01-01

In the conventional ambient pressure drying of silica aerogels, tedious repetitive gel washing and solvent exchange steps (∼6 days) are involved. Therefore, in the present studies, we intended to reduce the processing time of TEOS based ambient pressure dried silica aerogels. Solvents such as methanol, hexane and Hexamethyldisilazane (HMDZ) as surface chemical modification agents have been used. To get good quality aerogels in terms of low density, high porosity, high contact angle and low volume shrinkage in less processing time, we varied MeOH/TEOS, HMDZ/TEOS molar ratios, oxalic acid (A) and NH 4 OH (B) concentrations and stirring time from 1 to 27.7, 0.34 to 2.1, 0 to 0.1 M, 0 to 2 M and 15 to 90 min respectively. The transparent and low-density aerogels were obtained for TEOS:MeOH:acidic H 2 O:basic H 2 O:HMDZ molar ratio of 1:16.5:0.81:0.50:0.681 respectively. The thermal stability and hydrophobicity have been confirmed with Thermogravimetric and Differential Thermal (TG-DT) analyses and Fourier Transform Infrared Spectroscopy. Microstructural study was carried out by Scanning Electron Microscopy (SEM)

Thin-film composite crosslinked polythiosemicarbazide membranes for organic solvent nanofiltration (OSN)

KAUST Repository

Aburabie, Jamaliah

2015-01-01

In this work we report a new class of solvent stable thin-film composite (TFC) membrane fabricated on crosslinked polythiosemicarbazide (PTSC) as substrate that exhibits superior stability compared with other solvent stable polymeric membranes reported up to now. Integrally skinned asymmetric PTSC membranes were prepared by the phase inversion process and crosslinked with an aromatic bifunctional crosslinker to improve the solvent stability. TFC membranes were obtained via interfacial polymerization using trimesoyl chloride (TMC) and diaminopiperazine (DAP) monomers. The membranes were characterized by Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and contact angle measurement.The membranes exhibited high fluxes toward solvents like tetrahydrofuran (THF), dimethylformamide (DMF) and dimethylsulfoxide (DMSO) ranging around 20L/m2 h at 5bar with a molecular weight cut off (MWCO) of around 1000g/mol. The PTSC-based thin-film composite membranes are very stable toward polar aprotic solvents and they have potential applications in the petrochemical and pharmaceutical industry.

On-line micro-volume introduction system developed for lower density than water extraction solvent and dispersive liquid–liquid microextraction coupled with flame atomic absorption spectrometry

International Nuclear Information System (INIS)

Anthemidis, Aristidis N.; Mitani, Constantina; Balkatzopoulou, Paschalia; Tzanavaras, Paraskevas D.

2012-01-01

Highlights: ► A dispersive liquid–liquid micro extraction method for lead and copper determination. ► A micro-volume transportation system for extractant solvent lighter than water. ► Analysis of natural water samples. - Abstract: A simple and fast preconcentration/separation dispersive liquid–liquid micro extraction (DLLME) method for metal determination based on the use of extraction solvent with lower density than water has been developed. For this purpose a novel micro-volume introduction system was developed enabling the on-line injection of the organic solvent into flame atomic absorption spectrometry (FAAS). The effectiveness and efficiency of the proposed system were demonstrated for lead and copper preconcentration in environmental water samples using di-isobutyl ketone (DBIK) as extraction solvent. Under the optimum conditions the enhancement factor for lead and copper was 187 and 310 respectively. For a sample volume of 10 mL, the detection limit (3 s) and the relative standard deviation were 1.2 μg L −1 and 3.3% for lead and 0.12 μg L −1 and 2.9% for copper respectively. The developed method was evaluated by analyzing certified reference material and it was applied successfully to the analysis of environmental water samples.

Application of Solvent-In-Pulp Technique for Uranium Extraction from Mineralization Granite

International Nuclear Information System (INIS)

Ali, M.M.; Hussein, A.E.M.; Youseif, W.M.; El Didamony, A.M.

2017-01-01

Investigations on uranium extraction from a representative mineralized granite sample (Gattar granite GII) by solvent-in-pulp (SIP) technique were carried out in the present study. For this purpose, the solvent (tri-butyl amine) (TBA) was mixed with the leaching slurry without prior filtration. The influence of various factors affecting the SIP process, such as contact time, solvent concentration, dilution factor, type of surfactant, surfactant/solid ratio were studied. About 91% uranium extraction efficiency was attained by the application of the chosen extraction SIP conditions. Also, about 96% of the loaded uranium could be stripped by using sulfuric acid as an effective stripping agent

Initiate test loop irradiations of ALSEP process solvent

Energy Technology Data Exchange (ETDEWEB)

Peterman, Dean R. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Olson, Lonnie G. [Idaho National Lab. (INL), Idaho Falls, ID (United States); McDowell, Rocklan G. [Idaho National Lab. (INL), Idaho Falls, ID (United States)

2014-09-01

This report describes the initial results of the study of the impacts of gamma radiolysis upon the efficacy of the ALSEP process and is written in completion of milestone M3FT-14IN030202. Initial irradiations, up to 100 kGy absorbed dose, of the extraction section of the ALSEP process have been completed. The organic solvent used for these experiments contained 0.05 M TODGA and 0.75 M HEH[EHP] dissolved in n-dodecane. The ALSEP solvent was irradiated while in contact with 3 M nitric acid and the solutions were sparged with compressed air in order to maintain aerated conditions. The irradiated phases were used for the determination of americium and europium distribution ratios as a function of absorbed dose for the extraction and stripping conditions. Analysis of the irradiated phases in order to determine solvent composition as a function of absorbed dose is ongoing. Unfortunately, the failure of analytical equipment necessary for the analysis of the irradiated samples has made the consistent interpretation of the analytical results difficult. Continuing work will include study of the impacts of gamma radiolysis upon the extraction of actinides and lanthanides by the ALSEP solvent and the stripping of the extracted metals from the loaded solvent. The irradiated aqueous and organic phases will be analyzed in order to determine the variation in concentration of solvent components with absorbed gamma dose. Where possible, radiolysis degradation product will be identified.

Effect of non-solvents used in the coagulation bath on morphology of PVDF membranes

Directory of Open Access Journals (Sweden)

Mônica Beatriz Thürmer

2012-12-01

Full Text Available The aim of this paper was to prepare a poly (vinylidene fluoride (PVDF membrane using different non-solvents in the coagulation bath for the phase inversion method. In order to increase the mechanical strength of membranes, facing the pressure of work, was used a macro-porous polyester support. The morphology and structure of the resulting membranes were evaluated by scanning electron microscopy, porosity measurements, water and 1-octanol uptake, contact angle, pure water flux, hydraulic permeability and hydraulic resistance. The morphology and pure water flux changed significantly using ethanol (symmetric membrane and/or water (asymmetric membrane as the non-solvent. The symmetric membrane presented a high hydrophobic surface (water contact angle ~136º and a higher pure water flux and porosity than the asymmetric membrane, which presented a lower hydrophobicity surface (water contact angle ~90º. The morphologies obtained suggest different applications.

Protein-solvent preferential interactions, protein hydration, and the modulation of biochemical reactions by solvent components.

Science.gov (United States)

Timasheff, Serge N

2002-07-23

Solvent additives (cosolvents, osmolytes) modulate biochemical reactions if, during the course of the reaction, there is a change in preferential interactions of solvent components with the reacting system. Preferential interactions can be expressed in terms of preferential binding of the cosolvent or its preferential exclusion (preferential hydration). The driving force is the perturbation by the protein of the chemical potential of the cosolvent. It is shown that the measured change of the amount of water in contact with protein during the course of the reaction modulated by an osmolyte is a change in preferential hydration that is strictly a measure of the cosolvent chemical potential perturbation by the protein in the ternary water-protein-cosolvent system. It is not equal to the change in water of hydration, because water of hydration is a reflection strictly of protein-water forces in a binary system. There is no direct relation between water of preferential hydration and water of hydration.

Relation between the interfacial tension in an organic solvent-water system and the parameters of the solvating capacity of the solvent

International Nuclear Information System (INIS)

Nikitin, S.D.; Shmidt, V.S.

1987-01-01

It was shown that there is a linear relation between the empirical DE (diluent effect) and E/sub T/ parameters, which characterize the solvating capacity of the solvent, and the interfacial tension in an organic solvent-water two-phase system. Analysis of the sample correlation coefficients shows that the relation between the interfacial tension and the DE parameters of the solvents is closer to linear than the corresponding relation for the E/sub T/ parameters. During analysis of the data for 31 solvents it was established that the largest inverse correlation coefficient r = -0.98 is obtained with an equation of the DE = a + bσ/rho 1/3, type, were a and b are constants, and rho is the density of the solvent. The regression equation has the following form: DE = 7.586 - 0.147 σ/rho 1/3. Since the interfacial activity of hydrophobic surfactants decreases linearly with increase in the DE values, it follows from the obtained equation that decrease of the interfacial tension at the water-organic solvent interface must lead to a decrease in the interfacial activity of hydrophobic surfactants present in the system

Estimation of diffusion coefficients in bitumen solvent mixtures as derived from low field NMR spectra

International Nuclear Information System (INIS)

Wen, Y.; Bryan, J.; Kantzas, A.

2005-01-01

Use of solvents for the extraction of heavy oil and bitumen appears to be an increasingly feasible technology. Both vapour extraction and direct solvent injection are considered for conventional exploration and production schemes, while solvent dilution of bitumen is a standard technique in oil sands mining. Mass transfer between solvent and bitumen is a poorly understood process. In some cases, it is totally ignored compared to viscous force effects. In other cases, phenomenological estimations of diffusion and dispersion coefficients are used. Low field NMR has been used successfully in determining both solvent content and viscosity reduction in heavy oil and bitumen mixtures with various solvents. As a solvent comes into contact with a heavy oil or bitumen sample, the mobility of hydrogen bearing molecules of both solvent and oil changes. These changes are detectable through changes in the NMR relaxation characteristics of both solvent and oil. Relaxation changes can then be correlated to mass flux and concentration changes. Based on Fick's Second Law, a diffusion coefficient, which is independent of concentration, was calculated against three oils and six solvents. (author)

Enhanced performance of dicationic ionic liquid electrolytes by organic solvents

International Nuclear Information System (INIS)

Li, Song; Feng, Guang; Cummings Peter, T; Zhang, Pengfei; Fulvio Pasquale, F; Hillesheim Patrick, C; Dai, Sheng

2014-01-01

The use of dicationic ionic liquid (DIL) electrolytes in supercapacitors is impeded by the slow dynamics of DILs, whereas the addition of organic solvents into DIL electrolytes improves ion transport and then enhances the power density of supercapacitors. In this work, the influences of organic solvents on the conductivity of DILs and the electrical double layer (EDL) of DIL-based supercapacitors are investigated using classical molecular dynamics simulation. Two types of organic solvents, acetonitrile (ACN) and propylene carbonate (PC), were used to explore the effects of different organic solvents on the EDL structure and capacitance of DIL/organic solvent-based supercapacitors. Firstly, it was found that the conductivity of DIL electrolytes was greatly enhanced in the presence of the organic solvent ACN. Secondly, a stronger adsorption of PC on graphite results in different EDL structures formed by DIL/ACN and DIL/PC electrolytes. The expulsion of co-ions from EDLs was observed in DIL/organic solvent electrolytes rather than neat DILs and this feature is more evident in DIL/PC. Furthermore, the bell-shaped differential capacitance–electric potential curve was not essentially changed by the presence of organic solvents. Comparing DIL/organic solvent electrolytes with neat DILs, the capacitance is slightly increased by organic solvents, which is in agreement with experimental observation. (paper)

Structure factor of blends of solvent-free nanoparticle-organic hybrid materials: density-functional theory and small angle X-ray scattering.

Science.gov (United States)

Yu, Hsiu-Yu; Srivastava, Samanvaya; Archer, Lynden A; Koch, Donald L

2014-12-07

We investigate the static structure factor S(q) of solvent-free nanoparticle-organic hybrid materials consisting of silica nanocores and space-filling polyethylene glycol coronas using a density-functional theory and small angle X-ray scattering measurements. The theory considers a bidisperse suspension of hard spheres with different radii and tethered bead-spring oligomers with different grafting densities to approximate the polydispersity effects in experiments. The experimental systems studied include pure samples with different silica core volume fractions and the associated mean corona grafting densities, and blends with different mixing ratios of the pure samples, in order to introduce varying polydispersity of corona grafting density. Our scattering experiments and theory show that, compared to the hard-sphere suspension with the same core volume fraction, S(q) for pure samples exhibit both substantially smaller values at small q and stronger particle correlations corresponding to a larger effective hard core at large q, indicating that the tethered incompressible oligomers enforce a more uniform particle distribution, and the densely grafted brush gives rise to an additional exclusionary effect between the nanoparticles. According to the theory, polydispersity in the oligomer grafting density controls the deviation of S(q) from the monodisperse system at smaller q, and the interplay of the enhanced effective core size and the entropic attraction among the particles is responsible for complex variations in the particle correlations at larger q. The successful comparison between the predictions and the measurements for the blends further suggests that S(q) can be used to assess the uniformity of grafting density in polymer-grafted nanoparticle materials.

On contact numbers in random rod packings

NARCIS (Netherlands)

Wouterse, A.; Luding, Stefan; Philipse, A.P.

2009-01-01

Random packings of non-spherical granular particles are simulated by combining mechanical contraction and molecular dynamics, to determine contact numbers as a function of density. Particle shapes are varied from spheres to thin rods. The observed contact numbers (and packing densities) agree well

Field, temperature, and angle dependent critical current density Jc(H,T, ) in coated conductors obtained via contact-free methods

Energy Technology Data Exchange (ETDEWEB)

Thompson, James R [ORNL; Sinclair IV, John W [ORNL; Christen, David K [ORNL; Zhang, Yifei [ORNL; Zuev, Yuri L [ORNL; Cantoni, Claudia [ORNL; Chen, Y [SuperPower Incorporated, Schenectady, New York; Selvamanickam, V. [SuperPower Incorporated, Schenectady, New York

2010-01-01

Applications of coated conductors based on high-Tc superconductors often require detailed knowledge of their critical current density Jc as a function of magnetic field orientation as well as field strength and temperature. This work demonstrates experimental methods to obtain the angularly dependent Jc using contact-free magnetic measurements, and qualifies those methods using several well defined conditions. The studies complement traditional transport techniques and are readily extended to conditions of field and temperature where the current density is very large and transport methods become difficult. Results on representative materials are presented.

Solvent sensitivity of smart 3D-printed nanocomposite liquid sensor

Science.gov (United States)

Aliheidari, Nahal; Ameli, Amir; Pötschke, Petra

2018-03-01

Fused deposition modeling (FDM) is one of the 3D printing methods that has attracted significant attention. In this method, small and complex samples with nearly no limitation in geometry can be fabricated layer by layer to form end-use parts. This work investigates the liquid sensing behavior of FDM printed flexible thermoplastic polyurethane, TPU filled with multiwalled carbon nanotubes, MWCNTs. The sensing capability of printed TPU-MWCNT was studied as a function of MWCNT content and infill density in response to different solvents, i.e., ethanol, acetone and toluene. The solvents were selected based on their widespread use and importance in medical and industrial applications. U-shaped liquid sensors with 2, 3 and 4wt.% MWCNT content were printed at three different infill densities of 50, 75 and 100%. Solvent sensitivity was then characterized by immersing the sensors in the solvents and measuring the resistance evolution over 25s. The results indicated a sensitivity order of acetone > toluene > ethanol, which was in agreement with the predictions of FloryHiggins solubility equation. For all the solvents, the sensitivity was enhanced as the infill density of the printed samples was decreased. This was attributed to the increased surface area to volume ratio and shortened diffusion paths. The MWCNT content was also observed to have a profound effect on the sensitivity; in samples with partial infill, the sensitivity was found to be inversely proportional to the MWCNT content, such that the highest resistance change was obtained for nanocomposites with the lowest MWCNT content of 2wt.%. For instance, a resistance increase of more than 10 times was obtained in 25 s once TPU-2wt.%MWCNT with 50% infill was tested against acetone. The results of this work reveals that highly sensitive liquid sensors can be fabricated with the aid of 3D printing without the need for complex processing methods.

Anion-π aromatic neutral tweezers complexes: are they stable in polar solvents?

Science.gov (United States)

Sánchez-Lozano, Marta; Otero, Nicolás; Hermida-Ramón, Jose M; Estévez, Carlos M; Mandado, Marcos

2011-03-17

The impact of the solvent environment on the stabilization of the complexes formed by fluorine (T-F) and cyanide (T-CN) substituted tweezers with halide anions has been investigated theoretically. The study was carried out using computational methodologies based on density functional theory (DFT) and symmetry adapted perturbation theory (SAPT). Interaction energies were obtained at the M05-2X/6-31+G* level. The obtained results show a large stability of the complexes in solvents with large dielectric constant and prove the suitability of these molecular tweezers as potential hosts for anion recognition in solution. A detailed analysis of the effects of the solvent on the electron withdrawing ability of the substituents and its influence on the complex stability has been performed. In particular, the interaction energy in solution was split up into intermonomer and solvent-complex terms. In turn, the intermonomer interaction energy was partitioned into electrostatic, exchange, and polarization terms. Polar resonance structures in T-CN complexes are favored by polar solvents, giving rise to a stabilization of the intermonomer interaction, the opposite is found for T-F complexes. The solvent-complex energy increases with the polarity of the solvent in T-CN complexes, nonetheless the energy reaches a maximum and then decreases slowly in T-F complexes. An electron density analysis was also performed before and after complexation, providing an explanation to the trends followed by the interaction energies and their different components in solution.

Effect of solvent on the structure of a protein (H3.1) with a coarse-grained model with knowledge-based interactions

Science.gov (United States)

Pandey, Ras; Farmer, Barry

2013-03-01

Quality of solvent plays a critical role in modulating the structure of a protein along with the temperature. Using a coarse-grained Monte Carlo simulation based on three knowledge-based contact potentials (MJ, BT, BFKV) we examine the structure and dynamics of a histone (H3.1). The empty lattice sites constitute the effective solvent medium in which the protein is embedded. Residue-solvent characteristic interaction is based on the hydropathy index while the residue-residue interaction is used from the knowledge-based contact matrices derived from ensembles of protein structures in the protein data bank. Large scale simulations are performed to analyze the structure of protein for a range of residue-solvent interaction strength, a measure of the solvent quality with each potential. Unlike the monotonic thermal response, the radius of gyration of the protein exhibits non-monotonic dependence of the solvent strength. Quantitative comparison of the structure and dynamics emerging from three knowledge-based potentials will be presented in this talk. This work is supported by Air Force Research Laboratory.

Study on electrohydrodynamic jetting performance of organic solvents

Energy Technology Data Exchange (ETDEWEB)

Lee, Soo Hong; Nguyen, Xuan Hung; Gim, Yeong Hyeon; Ko, Han Seo [Sungkyunkwan University, Suwon (Korea, Republic of)

2015-11-15

The electrohydrodynamic (EHD) inkjet method is a printing technology using electricity. This technique allows for the printing of EML (Emission layer) materials, usually used for OLED devices, on a substrate. In this study, ejection experiments were performed with various solvents to verify which of them is properly ejected in the EHD method. The solvents employed were dielectric liquids with low viscosity and it was confirmed that among them two solvents, 1,2-Dichlorobenzene (DCB) and 1,2-Dichloroethane (DCE), produced the pulsating cone-Jet mode and stable cone-jet mode well. In addition, experiments were conducted to find out how the voltage and applied flux influence the ejection mode, in order to apply the result to the ejection control. It was found that the selected solvent was easily ejected and printed, due to the free surface charge and charge density determined by the dielectric constant. Finally, a patterning experiment was performed to verify proper printing.

Determination of protein and solvent volumes in protein crystals from contrast variation data

Energy Technology Data Exchange (ETDEWEB)

Badger, J. [Brandeis Univ., Waltham, MA (United States)

1994-12-31

By varying the relative values of protein and solvent scattering densities in a crystal, it is possible to obtain information on the shape and dimensions of protein molecular envelopes. Neutron diffraction methods are ideally suited to these contrast variation experiments because H/D exchange leads to large differential changes in the protein and solvent scattering densities and is structurally non-perturbing. Low resolution structure factors have been measured from cubic insulin crystals with differing H/D contents. Structure factors calculated from a simple binary density model, in which uniform scattering densities represent the protein and solvent volumes in the crystals, were compared with these data. The contrast variation differences in the sets of measured structure factors were found to be accurately fitted by this simple model. Trial applications to two problems in crystal structure determination illustrate how this fact may be exploited. (1) A translation function that employs contrast variation data gave a sharp minimum within 1-9{Angstrom} of the correctly positioned insulin molecule and is relatively insensitive to errors in the atomic model. (2) An ab initio phasing method for the contrast variation data, based on analyzing histograms of the density distributions in trial maps, was found to recover the correct molecular envelope.

Structure factor of blends of solvent-free nanoparticle–organic hybrid materials: density-functional theory and small angle X-ray scattering

KAUST Repository

Yu, Hsiu-Yu

2014-09-15

© the Partner Organisations 2014. We investigate the static structure factor S(q) of solvent-free nanoparticle-organic hybrid materials consisting of silica nanocores and space-filling polyethylene glycol coronas using a density-functional theory and small angle X-ray scattering measurements. The theory considers a bidisperse suspension of hard spheres with different radii and tethered bead-spring oligomers with different grafting densities to approximate the polydispersity effects in experiments. The experimental systems studied include pure samples with different silica core volume fractions and the associated mean corona grafting densities, and blends with different mixing ratios of the pure samples, in order to introduce varying polydispersity of corona grafting density. Our scattering experiments and theory show that, compared to the hard-sphere suspension with the same core volume fraction, S(q) for pure samples exhibit both substantially smaller values at small q and stronger particle correlations corresponding to a larger effective hard core at large q, indicating that the tethered incompressible oligomers enforce a more uniform particle distribution, and the densely grafted brush gives rise to an additional exclusionary effect between the nanoparticles. According to the theory, polydispersity in the oligomer grafting density controls the deviation of S(q) from the monodisperse system at smaller q, and the interplay of the enhanced effective core size and the entropic attraction among the particles is responsible for complex variations in the particle correlations at larger q. The successful comparison between the predictions and the measurements for the blends further suggests that S(q) can be used to assess the uniformity of grafting density in polymer-grafted nanoparticle materials. This journal is

Test data on electrical contacts at high surface velocities and high current densities for homopolar generators

International Nuclear Information System (INIS)

Brennan, M.; Tolk, K.M.; Weldon, W.F.; Rylander, H.G.; Woodson, H.H.

1977-01-01

Test data is presented for one grade of copper graphite brush material, Morganite CMlS, over a wide range of surface velocities, atmospheres, and current densities that are expected for fast discharge (<100 ms) homopolar generators. The brushes were run on a copper coated 7075-T6 aluminum disk at surface speeds up to 277 m/sec. One electroplated copper and three flame sprayed copper coatings were used during the tests. Significant differences in contact voltage drops and surface mechanical properties of the copper coatings were observed

STUDY OF SOLVENT AND CATALYST INTERACTIONS IN DIRECT COAL LIQUEFACTION; SEMIANNUAL

International Nuclear Information System (INIS)

Michael T. Klein

2000-01-01

There are several aspects of the Direct Coal Liquefaction process which are not fully understood and which if better understood might lead to improved yields and conversions. Among these questions are the roles of the catalyst and the solvent. While the solvent is known to act by transfer of hydrogen atoms to the free radicals formed by thermal breakdown of the coal in an uncatalyzed system, in the presence of a solid catalyst as is now currently practiced, the yields and conversions are higher than in an uncatalyzed system. The role of the catalyst in this case is not completely understood. DOE has funded many projects to produce ultrafine and more active catalysts in the expectation that better contact between catalyst and coal might result. This approach has met with limited success probably because mass transfer between two solids in a fluid medium i.e. the catalyst and the coal, is very poor. It is to develop an understanding of the role of the catalyst and solvent in Direct Liquefaction that this project was initiated. Specifically it was of interest to know whether direct contact between the coal and the catalyst was important. By separating the solid catalyst in a stainless steel basket permeable to the solvent but not the coal in the liquefaction reactor, it was shown that the catalyst still maintains a catalytic effect on the liquefaction process. There is apparently transfer of hydrogen atoms from the catalyst through the basket wall to the coal via the solvent. Strong hydrogen donor solvents appear to be more effective in this respect than weak hydrogen donors. It therefore appears that intimate contact between catalyst and coal is not a requirement, and that the role of the catalyst may be to restore the hydrogen donor strength to the solvent as the reaction proceeds. A range of solvents of varying hydrogen donor strength was investigated. Because of the extensive use of thermogravimetric analysis in this laboratory in was noted that the peak

Purification of degraded TBP solvent using macroreticular anion exchange resin

International Nuclear Information System (INIS)

Kartha, P.K.S.; Kutty, P.V.E.; Janaradanan, C.; Ramanujam, A.; Dhumwad, R.K.

1989-01-01

Tri-n-butyl phosphate (TBP) diluted with a suitable diluent is commonly used for solvent extraction in Purex process for the recovery of uranium and plutonium from irradiated nuclear fuels. This solvent gets degraded due to various factors, the main degradation product being dibutyl phosphoric acid (HDBP). A solvent cleanup step is generally incorporated in the process for removing the degradation products from the used solvent. A liquid-liquid cleanup system using sodium carbonate or sodium hydroxide solution is routinely used. Considering certain advantages, like the possibility of loading the resin almost to saturation capacity and the subsequent disposal of the spent resin by incineration and the feasibility of adopting it to the process, a liquid-solid system has been tried as an alternate method, employing various available macroreticular anion exchange resins in OH - form for the sorption of HDBP from TBP. After standardizing the various conditions for the satisfactory removal of HDBP from TBP using synthetic mixtures, resins were tested with process solvent in batch contacts. The parameters studied were (1) capacity of different resins for HDBP sorption (2) influence of acidity, uranium and HDBP on the sorption behaviour of the latter (3) removal of fission products from the solvent by the resin and (4) regeneration and recycling of the resin. (author). 2 figs., 13 tabs., 17 refs

Proceedings of ISEC 2008, International Solvent Extraction Conference - Solvent Extraction: Fundamentals to Industrial Applications

International Nuclear Information System (INIS)

Moyer, Bruce A.

2008-01-01

The North American industry has employed major solvent-extraction processes to support a wide range of separations including but not limited to chemical, metallurgical, nuclear, biochemical, pharmaceutical, and petroleum applications. The knowledge enabling these separations has been obtained through fundamental studies in academe, government and industry. The International Solvent Extraction Conferences have been and continue to be a major gathering of scientists, engineers, operators, and vendors from around the world, who present new findings since the last meeting, exchange ideas, make business contacts, and conduct collegial discussions. The ISEC 2008 program emphasizes fundamentals to industrial applications of solvent extraction, particularly how this broad spectrum of activities is interconnected and has led to the implementation of novel processes. The oral and poster sessions have been organized into seven topics: Fundamentals; Novel Reagents, Materials and Techniques; Nuclear Fuel Reprocessing; Hydrometallurgy and Metals Extraction; Analytical and Preparative Applications; Biotechnology, Pharmaceuticals, Life-Science Products, and Organic Products; and Process Chemistry and Engineering. Over 350 abstracts were received, resulting in more than 260 manuscripts published in these proceedings. Five outstanding plenary presentations have been identified, with five parallel sessions for oral presentations and posters. In recognition of the major role solvent extraction (SX) plays in the hydrometallurgical and nuclear industries, these proceedings begin with sections focusing on hydrometallurgy, process chemistry, and engineering. More fundamental topics follow, including sections on novel reagents, materials, and techniques, featuring novel applications in analytical and biotechnology areas. Despite the diversity of topics and ideas represented, however, the primary focus of the ISEC community continues to be metals extraction. Four papers from these

Quantifying the molecular origins of opposite solvent effects on protein-protein interactions.

Directory of Open Access Journals (Sweden)

Vincent Vagenende

Full Text Available Although the nature of solvent-protein interactions is generally weak and non-specific, addition of cosolvents such as denaturants and osmolytes strengthens protein-protein interactions for some proteins, whereas it weakens protein-protein interactions for others. This is exemplified by the puzzling observation that addition of glycerol oppositely affects the association constants of two antibodies, D1.3 and D44.1, with lysozyme. To resolve this conundrum, we develop a methodology based on the thermodynamic principles of preferential interaction theory and the quantitative characterization of local protein solvation from molecular dynamics simulations. We find that changes of preferential solvent interactions at the protein-protein interface quantitatively account for the opposite effects of glycerol on the antibody-antigen association constants. Detailed characterization of local protein solvation in the free and associated protein states reveals how opposite solvent effects on protein-protein interactions depend on the extent of dewetting of the protein-protein contact region and on structural changes that alter cooperative solvent-protein interactions at the periphery of the protein-protein interface. These results demonstrate the direct relationship between macroscopic solvent effects on protein-protein interactions and atom-scale solvent-protein interactions, and establish a general methodology for predicting and understanding solvent effects on protein-protein interactions in diverse biological environments.

Reformulation of Maxwell's equations to incorporate near-solute solvent structure.

Science.gov (United States)

Yang, Pei-Kun; Lim, Carmay

2008-09-04

Maxwell's equations, which treat electromagnetic interactions between macroscopic charged objects in materials, have explained many phenomena and contributed to many applications in our lives. Derived in 1861 when no methods were available to determine the atomic structure of macromolecules, Maxwell's equations assume the solvent to be a structureless continuum. However, near-solute solvent molecules are highly structured, unlike far-solute bulk solvent molecules. Current methods cannot treat both the near-solute solvent structure and time-dependent electromagnetic interactions in a macroscopic system. Here, we derive "microscopic" electrodynamics equations that can treat macroscopic time-dependent electromagnetic field problems like Maxwell's equations and reproduce the solvent molecular and dipole density distributions observed in molecular dynamics simulations. These equations greatly reduce computational expense by not having to include explicit solvent molecules, yet they treat the solvent electrostatic and van der Waals effects more accurately than continuum models. They provide a foundation to study electromagnetic interactions between molecules in a macroscopic system that are ubiquitous in biology, bioelectromagnetism, and nanotechnology. The general strategy presented herein to incorporate the near-solute solvent structure would enable studies on how complex cellular protein-ligand interactions are affected by electromagnetic radiation, which could help to prevent harmful electromagnetic spectra or find potential therapeutic applications.

A study of corneal endothelial changes in soft contact lens wearers using non-contact specular microscopy

Directory of Open Access Journals (Sweden)

Renu M Magdum

2013-01-01

Full Text Available Aim: To study the corneal endothelial changes after soft contact lens wear, to correlate these changes with the duration of soft contact lens wear, and to study the pattern of use and preferences of contact lens among young adults. Materials and Methods: This observational study was carried out in 100 eyes of 50 soft contact lens users aged between 19 and 27 years. Both eyes of 50 medical students who had never worn contact lenses served as controls. Data from each subject were collected using a structured questionnaire of 24 items that included demographic profile, pattern of contact lens use, symptoms, brand name, number of years worn, and hours of daily wear. These data were analyzed using Chi square for association. Specular microscopy was done using TOPCON SP-3000P. Computerized morphometry was used to evaluate central corneal thickness, size, shape, mean cellular density, hexagonality, coefficient of variation, and polymegathism of the corneal cells . Results: It was found that central corneal thickness was 0.532 ± 0.0309 mm in lens users and 0.514 ± 0.03 mm in controls, cell density was 2570.91 ± 432.06 cells/mm 2 in lens users and 2723.17 ± 327.64 cells/mm 2 in controls, while hexagonality was 54.81 ± 39.72% in lens users and 67.65 ± 36.49% in controls. Conclusion: Despite the known effects of long duration of soft contact lens use on corneal endothelial cell morphology, this study could not draw a significant correlation between them. However, a significant difference was found in the corneal endothelial thickness, cell density, and hexagonality. Among the soft contact lens users, 62% used soft disposable type while 38% used soft extended wear contact lens. Contact lenses were preferred over spectacles for better cosmetic appearance, comfort, and wider visual field.

Influence of solvents on species crossover and capacity decay in non-aqueous vanadium redox flow batteries: Characterization of acetonitrile and 1, 3 dioxolane solvent mixture

Science.gov (United States)

Bamgbopa, Musbaudeen O.; Almheiri, Saif

2017-02-01

The importance of the choice of solvent in a non-aqueous redox flow battery (NARFB) cannot be overemphasized. Several studies demonstrated the influence of the solvent on electrolyte performance in terms of reaction rates, energy/power densities, and efficiencies. In this work, we investigate capacity decay as a direct consequence of varying reactant crossover rates through membranes in different solvent environments. Specifically, we demonstrate the superiority of an 84/16 vol% acetonitrile/1,3 dioxolane solvent mixture over pure acetonitrile in terms of energy efficiency (up to 89%) and capacity retention for vanadium NARFBs - while incorporating a Nafion 115 membrane. The permeability of Nafion to the vanadium acetylacetonate active species is an order of magnitude lower when pure acetonitrile is replaced by the solvent mixture. A method to estimate relative membrane permeability is formulated from numerical analysis of self-discharge experimental data. Furthermore, tests on a modified Nafion/SiO2 membrane, which generally offered low species permeability, also show that different solvents alter membrane permeability. Elemental and morphological analyses of cycled Nafion and NafionSi membranes in different solvent environments indicate that different crossover rates induced by the choice of solvent during cycling are due to changes in the membrane microstructure, intrinsic permeability, swelling rates, and chemical stability.

Conformational analysis of glutamic acid: a density functional approach using implicit continuum solvent model.

Science.gov (United States)

Turan, Başak; Selçuki, Cenk

2014-09-01

Amino acids are constituents of proteins and enzymes which take part almost in all metabolic reactions. Glutamic acid, with an ability to form a negatively charged side chain, plays a major role in intra and intermolecular interactions of proteins, peptides, and enzymes. An exhaustive conformational analysis has been performed for all eight possible forms at B3LYP/cc-pVTZ level. All possible neutral, zwitterionic, protonated, and deprotonated forms of glutamic acid structures have been investigated in solution by using polarizable continuum model mimicking water as the solvent. Nine families based on the dihedral angles have been classified for eight glutamic acid forms. The electrostatic effects included in the solvent model usually stabilize the charged forms more. However, the stability of the zwitterionic form has been underestimated due to the lack of hydrogen bonding between the solute and solvent; therefore, it is observed that compact neutral glutamic acid structures are more stable in solution than they are in vacuum. Our calculations have shown that among all eight possible forms, some are not stable in solution and are immediately converted to other more stable forms. Comparison of isoelectronic glutamic acid forms indicated that one of the structures among possible zwitterionic and anionic forms may dominate over the other possible forms. Additional investigations using explicit solvent models are necessary to determine the stability of charged forms of glutamic acid in solution as our results clearly indicate that hydrogen bonding and its type have a major role in the structure and energy of conformers.

Field, temperature, and angle dependent critical current density Jc(H,T,θ) in coated conductors obtained via contact-free methods

International Nuclear Information System (INIS)

Thompson, J R; Christen, D K; Zhang Yifei; Zuev, Y L; Cantoni, C; Sinclair, J W; Chen Yimin; Selvamanickam, V

2010-01-01

Applications of coated conductors based on high- T c superconductors often require detailed knowledge of their critical current density J c as a function of magnetic field orientation as well as field strength and temperature. This work demonstrates experimental methods for obtaining the angularly dependent J c using contact-free magnetic measurements, and qualifies those methods using several well defined conditions. The studies complement traditional transport techniques and are readily extended to conditions of field and temperature where the current density is very large and transport methods become difficult. Results on representative materials are presented.

Solvent selection methodology for pharmaceutical processes: Solvent swap

DEFF Research Database (Denmark)

Papadakis, Emmanouil; Kumar Tula, Anjan; Gani, Rafiqul

2016-01-01

A method for the selection of appropriate solvents for the solvent swap task in pharmaceutical processes has been developed. This solvent swap method is based on the solvent selection method of Gani et al. (2006) and considers additional selection criteria such as boiling point difference...... in pharmaceutical processes as well as new solvent swap alternatives. The method takes into account process considerations such as batch distillation and crystallization to achieve the swap task. Rigorous model based simulations of the swap operation are performed to evaluate and compare the performance...

Densities, refractive indices, and viscosities of N,N-diethylethanol ammonium chloride–glycerol or –ethylene glycol deep eutectic solvents and their aqueous solutions

International Nuclear Information System (INIS)

Siongco, Kathrina R.; Leron, Rhoda B.; Li, Meng-Hui

2013-01-01

Highlights: • The densities, refractive indices, and viscosities of aqueous DES solutions were measured. • DES are made from N,N-diethylethanol ammonium chloride + glycerol or ethylene glycol. • The temperature studied was (298.15 to 343.15) K. • The measured data were reported as functions of temperature and composition. • The measured data were represented satisfactorily by the applied correlations. -- Abstract: In this work, we report new experimental data on density, ρ, refractive index, n D, and viscosity, η, of two deep eutectic solvents, N,N-diethylethanol ammonium chloride–glycerol (DEACG) and N,N-diethylethanol ammonium chloride–ethylene glycol (DEACEG), and their aqueous solutions, over the complete composition range, at temperatures from (298.15 to 343.15) K. Densities and viscosities were measured using the vibrating tube and the falling ball techniques, respectively, while the refractive index at the sodium D line was measured using an automatic refractometer. We aimed to represent the measured properties as a function of temperature and composition, and correlated them using the Redlich–Kister-type equation, for density, a polynomial function, for refractive index, and the Vogel–Fulcher–Tammann (VFT) equation, for viscosity

Structural Transitions of Solvent-Free Oligomer-Grafted Nanoparticles

KAUST Repository

Chremos, Alexandros

2011-09-01

Novel structural transitions of solvent-free oligomer-grafted nanoparticles are investigated by using molecular dynamics simulations of a coarse-grained bead-spring model. Variations in core size and grafting density lead to self-assembly of the nanoparticles into a variety of distinct structures. At the boundaries between different structures, the nanoparticle systems undergo thermoreversible transitions. This structural behavior, which has not been previously reported, deviates significantly from that of simple liquids. The reversible nature of these transitions in solvent-free conditions offers new ways to control self-assembly of nanoparticles at experimentally accessible conditions. © 2011 American Physical Society.

Liquid Quinones for Solvent-Free Redox Flow Batteries.

Science.gov (United States)

Shimizu, Akihiro; Takenaka, Keisuke; Handa, Naoyuki; Nokami, Toshiki; Itoh, Toshiyuki; Yoshida, Jun-Ichi

2017-11-01

Liquid benzoquinone and naphthoquinone having diethylene glycol monomethyl ether groups are designed and synthesized as redox active materials that dissolve supporting electrolytes. The Li-ion batteries based on the liquid quinones using LiBF 4 /PC show good performance in terms of voltage, capacity, energy efficiency, and cyclability in both static and flow modes. A battery is constructed without using intentionally added organic solvent, and its high energy density (264 W h L -1 ) demonstrates the potential of solvent-free organic redox flow batteries using liquid active materials. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Measurement of dielectric constant of organic solvents by indigenously developed dielectric probe

Science.gov (United States)

Keshari, Ajay Kumar; Rao, J. Prabhakar; Rao, C. V. S. Brahmmananda; Ramakrishnan, R.; Ramanarayanan, R. R.

2018-04-01

The extraction, separation and purification of actinides (uranium and plutonium) from various matrices are an important step in nuclear fuel cycle. One of the separation process adopted in an industrial scale is the liquid-liquid extraction or solvent extraction. Liquid-liquid extraction uses a specific ligand/extractant in conjunction with suitable diluent. Solvent extraction or liquid-liquid extraction, involves the partitioning of the solute between two immiscible phases. In most cases, one of the phases is aqueous, and the other one is an organic solvent. The solvent used in solvent extraction should be selective for the metal of interest, it should have optimum distribution ratio, and the loaded metal from the organic phase should be easily stripped under suitable experimental conditions. Some of the important physical properties which are important for the solvent are density, viscosity, phase separation time, interfacial surface tension and the polarity of the extractant.

Diffusion of 99TcO4- in compacted bentonite: Effect of pH, concentration, density and contact time

International Nuclear Information System (INIS)

Xiangke Wang; Forschungszentrum Karlsruhe; Zuyi Tao

2004-01-01

In order to assess radionuclide diffusion and transport properties in compacted bentonite, the 'in-diffusion' method based on bentonite filled capillaries is used. The effect of 99 TcO 4 - concentration and pH value of the solution, the contact time and the dry density of compacted bentonite on the apparent diffusion coefficient (D a ) and on the distribution coefficient (K d ) values obtained from the capillary test was studied. The D a and K d values decrease with increasing of the bulk dry density of compacted bentonite. Ion exclusion influences the diffusion of 99 TcO 4 - 4 in the same substance. As compared to literature data, the K d values obtained from capillary tests are in most cases lower than those from batch tests, the difference between the two K d values is a strong function of dry density of the compacted bentonite. (author)

Novel Paradigm Supercapacitors V: Significance of Organic Polar Solvents and Salt Identities

Science.gov (United States)

2017-06-01

146 E. DISCUSSION OF VARIABLES ..........................................................146 1. Viscosity and Density...146 Table 77. Kinematic Viscosity and Density of Water and Tested Solvents...surface area per unit mass, or unit volume [22]. Examples of this material include carbon, conductive clays , some metal and oxides and graphene. These

DNA damage and cytotoxicity in pathology laboratory technicians exposed to organic solvents

Directory of Open Access Journals (Sweden)

TATIANE DE AQUINO

2016-03-01

Full Text Available The aim of this study was to evaluate potential DNA damage and cytotoxicity in pathology laboratory technicians exposed to organic solvents, mainly xylene. Peripheral blood and buccal cells samples were collected from 18 technicians occupationally exposed to organic solvents and 11 non-exposed individuals. The technicians were sampled at two moments: Monday and Friday. DNA damage and cytotoxicity were evaluated using the Comet Assay and the Buccal Micronucleus Cytome assay. Fifteen subjects (83.5% of the exposed group to solvents complained about some symptom probably related to contact with vapours of organic solvents. DNA damage in the exposed group to solvents was nearly 2-fold higher on Friday than on Monday, and in both moments the individuals of this group showed higher levels of DNA damage in relation to controls. No statistical difference was detected in buccal cell micronucleus frequency between the laboratory technicians and the control group. However, in the analysis performed on Friday, technicians presented higher frequency (about 3-fold of karyolytic and apoptotic-like cells (karyorrhectic and pyknotic in relation to control group. Considering the damage frequency and the working time, a positive correlation was found in the exposed group to solvents (r=0.468; p=0.05. The results suggest that pathology laboratory workers inappropriately exposed to organic solvents have increased levels of DNA damage.

Solvent extraction

Energy Technology Data Exchange (ETDEWEB)

Coombs, D.M.; Latimer, E.G.

1988-01-05

It is an object of this invention to provide for the demetallization and general upgrading of heavy oil via a solvent extracton process, and to improve the efficiency of solvent extraction operations. The yield and demetallization of product oil form heavy high-metal content oil is maximized by solvent extractions which employ either or all of the following techniques: premixing of a minor amount of the solvent with feed and using countercurrent flow for the remaining solvent; use of certain solvent/free ratios; use of segmental baffle tray extraction column internals and the proper extraction column residence time. The solvent premix/countercurrent flow feature of the invention substantially improves extractions where temperatures and pressures above the critical point of the solvent are used. By using this technique, a greater yield of extract oil can be obtained at the same metals content or a lower metals-containing extract oil product can be obtained at the same yield. Furthermore, the premixing of part of the solvent with the feed before countercurrent extraction gives high extract oil yields and high quality demetallization. The solvent/feed ratio features of the invention substanially lower the captial and operating costs for such processes while not suffering a loss in selectivity for metals rejection. The column internals and rsidence time features of the invention further improve the extractor metals rejection at a constant yield or allow for an increase in extract oil yield at a constant extract oil metals content. 13 figs., 3 tabs.

Dipropylene glycol allergy: A hidden cause of perfume contact dermatitis

DEFF Research Database (Denmark)

Johansen, Jeanne Duus; Rastogi, Suresh Chandra; Ernst Jemec, Gregor Borut

1994-01-01

A case of allergic contact dermatitis caused by a hand lotion is presented. A positive patch test reaction to the perfume formulation from the lotion was found, establishing a case of perfume allergy. However, when all 16 ingredients of the perfume were tested, the patient reacted not only...... to a fragrance material but also to the solvent used in the perfume, dipropylene glycol. The diagnosis of perfume allergy is common. However, the substances in the responsible perfume are rarely obtained for testing, and significant allergies to the solvent of the perfume may be overlooked....

Effect of contact deformation on contact electrification: a first-principles calculation

International Nuclear Information System (INIS)

Zhang, Yuanyue; Shao, Tianmin

2013-01-01

The effect of contact deformation on contact electrification of metallic materials was studied by the first-principles method. The results of charge population and the densities of states of the deformed contact models demonstrated that the magnitude of the transferred charge increased with deformation. The mechanism of the effect of deformation was investigated by studying the electronic properties of the deformed surface slabs. The results showed that crystal deformation led to a change in the electrostatic potential of the metal, where the number of nearly free electrons and unoccupied orbitals for charge transfer increased, and their energy barrier decreased. (paper)

Constrained Unfolding of a Helical Peptide: Implicit versus Explicit Solvents.

Directory of Open Access Journals (Sweden)

Hailey R Bureau

Full Text Available Steered Molecular Dynamics (SMD has been seen to provide the potential of mean force (PMF along a peptide unfolding pathway effectively but at significant computational cost, particularly in all-atom solvents. Adaptive steered molecular dynamics (ASMD has been seen to provide a significant computational advantage by limiting the spread of the trajectories in a staged approach. The contraction of the trajectories at the end of each stage can be performed by taking a structure whose nonequilibrium work is closest to the Jarzynski average (in naive ASMD or by relaxing the trajectories under a no-work condition (in full-relaxation ASMD--namely, FR-ASMD. Both approaches have been used to determine the energetics and hydrogen-bonding structure along the pathway for unfolding of a benchmark peptide initially constrained as an α-helix in a water environment. The energetics are quite different to those in vacuum, but are found to be similar between implicit and explicit solvents. Surprisingly, the hydrogen-bonding pathways are also similar in the implicit and explicit solvents despite the fact that the solvent contact plays an important role in opening the helix.

A study of photon interaction parameters in some commonly used solvents

International Nuclear Information System (INIS)

Singh, Tejbir; Kaur, Paramjeet; Singh, Parjit S

2007-01-01

Various parameters of dosimetric interest such as mass attenuation coefficients, effective atomic numbers and electron densities of some commonly used solvents such as acetonitrile (C 4 H 3 N), butanol (C 4 H 9 OH), chlorobenzene (C 6 H 5 Cl), diethylether (C 4 H 10 O), ethanol (C 2 H 5 OH), methanol (CH 3 OH), propanol (C 3 H 7 OH) and water (H 2 O) were computed in the wide energy range of 10 keV-100 GeV. A comparative study of two different methods used to compute effective atomic numbers has been done. It is observed that in the intermediate energy region (0.1-5 MeV), the mass attenuation coefficient values becomes almost the same for all the solvents, and the effective atomic number and electron density show almost constant values, whereas significant variation is observed in both lower (10-100 keV) and higher (5 MeV-100 GeV) energy regions for all the solvents, which may be due to the dominance of different partial interaction processes in different energy regions

Contact angle adjustment in equation-of-state-based pseudopotential model.

Science.gov (United States)

Hu, Anjie; Li, Longjian; Uddin, Rizwan; Liu, Dong

2016-05-01

The single component pseudopotential lattice Boltzmann model has been widely applied in multiphase simulation due to its simplicity and stability. In many studies, it has been claimed that this model can be stable for density ratios larger than 1000. However, the application of the model is still limited to small density ratios when the contact angle is considered. The reason is that the original contact angle adjustment method influences the stability of the model. Moreover, simulation results in the present work show that, by applying the original contact angle adjustment method, the density distribution near the wall is artificially changed, and the contact angle is dependent on the surface tension. Hence, it is very inconvenient to apply this method with a fixed contact angle, and the accuracy of the model cannot be guaranteed. To solve these problems, a contact angle adjustment method based on the geometry analysis is proposed and numerically compared with the original method. Simulation results show that, with our contact angle adjustment method, the stability of the model is highly improved when the density ratio is relatively large, and it is independent of the surface tension.

Canyon solvent cleaning

International Nuclear Information System (INIS)

Reif, D.J.

1986-01-01

The HM Process at the Savannah River Plant (SRP) uses 7.5% tributylphosphate in n-paraffin as an extraction solvent. During use, the solvent is altered due to hydrolysis and radiolysis, forming materials that influence product losses, produce decontamination, and separation efficiencies. Laboratory studies to improve online solvent cleaning have shown the carbonate washing, although removing residual solvent activity does not remove binding ligands that hold fission products in the solvent. Treatment of solvent by an alumina adsorption process removes binding ligands and significantly improves recycle solvent performance. Both laboratory work defining a full-scale alumina adsorption process and the use of the process to clean HM Process first cycle solvent are presented

Distribution of multi-component solvents in solvent vapor extraction chamber

Energy Technology Data Exchange (ETDEWEB)

Das, S. [Society of Petroleum Engineers, Richardson, TX (United States)]|[Marathon Oil Corp., Houston, TX (United States)

2008-10-15

Vapex process performance is sensitive to operating pressures, temperatures and the types of solvent used. The hydrocarbon solvents used in Vapex processes typically have between 5 and 10 per cent hydrocarbon impurities, and the accumulation of dense phases inside the vapor chamber reduces gravity drainage potential. This study investigated the partitioning of solvent compounds inside the vapor chamber during in situ Vapex processes.The aim of the study was to examine how the different components of the mixed solvent partitioned inside the extracted chamber during the oil and vapor phase. A 2-D homogenous reservoir model was used to simulate the Vapex process with a solvent mixture comprised of propane and methane at various percentages. The effect of injecting a hot solvent vapor was also investigated. The study showed that injected methane accumulated at both the top and the extraction interface. Accumulations near the top had a positive impact on solvent confinement in thin reservoirs. Diffusion of the solvent component was controlled by gas phase molecular diffusion, and was much faster than the diffusion of solvent molecules in the liquid phase. The use of hot solvent mixtures slowed the extraction process due to lower solvent solubility in the oil phase. It was concluded that the negative impact on viscosity reduction by dilution was not compensated by rises in temperature. 6 refs., 11 figs.

Solvent evaporation induced graphene powder with high volumetric capacitance and outstanding rate capability for supercapacitors

Science.gov (United States)

Zhang, Xiaozhe; Raj, Devaraj Vasanth; Zhou, Xufeng; Liu, Zhaoping

2018-04-01

Graphene-based electrode materials for supercapacitors usually suffer from poor volumetric performance due to the low density. The enhancement of volumetric capacitance by densification of graphene materials, however, is usually accompanied by deterioration of rate capability, as the huge contraction of pore size hinders rapid diffusion of electrolytes. Thus, it is important to develop suitable pore size in graphene materials, which can sustain fast ion diffusion and avoid excessive voids to acquire high density simultaneously for supercapacitor applications. Accordingly, we propose a simple solvent evaporation method to control the pore size of graphene powders by adjusting the surface tension of solvents. Ethanol is used instead of water to reduce the shrinkage degree of graphene powder during solvent evaporation process, due to its lower surface tension comparing with water. Followed by the assistance of mechanical compression, graphene powder having high compaction density of 1.30 g cm-3 and a large proportion of mesopores in the pore size range of 2-30 nm is obtained, which delivers high volumetric capacitance of 162 F cm-3 and exhibits outstanding rate performance of 76% capacity retention at a high current density of 100 A g-1 simultaneously.

Cleanup of 7.5% tributyl phosphate/n-paraffin solvent-extraction solvent

International Nuclear Information System (INIS)

Reif, D.J.

1987-02-01

The HM process at the Savannah River Plant uses 7.5% tributyl phosphate in n-paraffin as an extraction solvent. During use, the solvent is altered due to hydrolysis and radiolysis, forming materials which influence product losses, product decontamination, and separation efficiencies. Laboratory studies to improve online solvent cleaning have shown that carbonate washing, although removing residual solvent activity, does not remove binding ligands which hold fission products in the solvent. Treatment of solvent by an alumina adsorption process removes binding ligands and significantly improves recycle solvent performance. Both laboratory work defining a full-scale alumina adsorption process and the use of the process to clean HM process first cycle solvent is discussed

Influence of solvent addition on the physicochemical properties of Brazilian gasoline

Energy Technology Data Exchange (ETDEWEB)

E.V. Takeshita; R.V.P. Rezende; S.M.A. Guelli; U. de Souza; A.A. Ulson de Souza [Federal University of Santa Catarina, Florianopolis (Brazil). Chemical Engineering Department

2008-08-15

The influence of several solvents (anhydrous ethanol, white spirit, alkylbenzene AB9, diesel) on the physicochemical parameters of gasoline was studied according to ASTM international standard methods. The parameters investigated (distillation curves, density, Reid vapor pressure) showed differentiated behavior, depending on the class of the solvent (oxygenated, light and heavy aliphatic, aromatic) and the quantity added to the gasoline. The azeotropic mixtures formed by ethanol and hydrocarbons showed a strong influence on the behavior of the distillation curves and the location of the point of a sudden change in temperature was shown to be a possible way to detect adulterations and determine the quantity of solvent added to the gasoline. 28 refs., 9 figs., 5 tabs.

Solvent effects on the crystal growth structure and morphology of the pharmaceutical dirithromycin

Science.gov (United States)

Wang, Yuan; Liang, Zuozhong

2017-12-01

Solvent effects on the crystal structure and morphology of pharmaceutical dirithromycin molecules were systematically investigated using both experimental crystallization and theoretical simulation. Dirithromycin is one of the new generation of macrolide antibiotics with two polymorphic forms (Form I and Form II) and many solvate forms. Herein, six solvates of the dirithromycin, including acetonitrile, acetonitrile/water, acetone, 1-propanol, N,N-dimethylformamide (DMF) and cyclohexane, were studied. Experimentally, we crystallized the dirithromycin molecules in different solvents by the solvent evaporating method and measured the crystal structures with the X-ray diffraction (XRD). We compared these crystal structures of dirithromycin solvates and analyzed the solvent property-determined structure evolution. The solvents have a strong interaction with the dirithromycin molecule due to the formation of inter-molecular interactions (such as the hydrogen bonding and close contacts (sum of vdW radii)). Theoretically, we calculated the ideal crystal habit based on the solvated structures with the attachment growth (AE) model. The predicted morphologies and aspect ratios of dirithromycin solvates agree well with the experimental results. This work could be helpful to better understand the structure and morphology evolution of solvates controlled by solvents and guide the crystallization of active pharmaceutical ingredients in the pharmaceutical industry.

Next Generation Solvent - Materials Compatibility With Polymer Components Within Modular Caustic-Side Solvent Extraction Unit (Final Report)

International Nuclear Information System (INIS)

Fondeur, F.; Peters, T.; Fink, S.

2012-01-01

The Office of Waste Processing, within the Office of Technology Innovation and Development, is funding the development of an enhanced solvent for deployment at the Savannah River Site for removal of cesium from High Level Waste. The technical effort is collaboration between Oak Ridge National Laboratory (ORNL), Savannah River National Laboratory (SRNL), and Argonne National Laboratory. The first deployment target for the technology is within the Modular Caustic-Side Solvent Extraction Unit (MCU). Deployment of a new chemical within an existing facility requires verification that the chemical components are compatible with the installed equipment. In the instance of a new organic solvent, the primary focus is on compatibility of the solvent with organic polymers used in the facility. This report provides the data from exposing these polymers to the Next Generation Solvent (NGS). The test was conducted over six months. An assessment of the dimensional stability of polymers present in MCU (i.e., PEEK, Grafoil, Tefzel and Isolast) in the modified NGS (where the concentration of LIX(reg s ign)79 and MaxCalix was varied systematically) showed that LIX(reg s ign)79 selectively affected Tefzel and its different grades (by an increase in size and lowering its density). The copolymer structure of Tefzel and possibly its porosity allows for the easier diffusion of LIX(reg s ign)79. Tefzel is used as the seat material in some of the valves at MCU. Long term exposure to LIX(reg s ign)79, may make the valves hard to operate over time due to the seat material (Tefzel) increasing in size. However, since the physical changes of Tefzel in the improved solvent are comparable to the changes in the CSSX baseline solvent, no design changes are needed with respect to the Tefzel seating material. PEEK, Grafoil and Isolast were not affected by LIX(reg s ign)79 and MaxCalix within six months of exposure. The initial rapid weight gain observed in every polymer is assigned to the finite and

NEXT GENERATION SOLVENT-MATERIALS COMPATIBILITY WITH POLYMER COMPONENTS WITHIN MODULAR CAUSTIC-SIDE SOLVENT EXTRACTION UNIT (FINAL REPORT)

Energy Technology Data Exchange (ETDEWEB)

Fondeur, F.; Peters, T.; Fink, S.

2012-01-17

The Office of Waste Processing, within the Office of Technology Innovation and Development, is funding the development of an enhanced solvent for deployment at the Savannah River Site for removal of cesium from High Level Waste. The technical effort is collaboration between Oak Ridge National Laboratory (ORNL), Savannah River National Laboratory (SRNL), and Argonne National Laboratory. The first deployment target for the technology is within the Modular Caustic-Side Solvent Extraction Unit (MCU). Deployment of a new chemical within an existing facility requires verification that the chemical components are compatible with the installed equipment. In the instance of a new organic solvent, the primary focus is on compatibility of the solvent with organic polymers used in the facility. This report provides the data from exposing these polymers to the Next Generation Solvent (NGS). The test was conducted over six months. An assessment of the dimensional stability of polymers present in MCU (i.e., PEEK, Grafoil, Tefzel and Isolast) in the modified NGS (where the concentration of LIX{reg_sign}79 and MaxCalix was varied systematically) showed that LIX{reg_sign}79 selectively affected Tefzel and its different grades (by an increase in size and lowering its density). The copolymer structure of Tefzel and possibly its porosity allows for the easier diffusion of LIX{reg_sign}79. Tefzel is used as the seat material in some of the valves at MCU. Long term exposure to LIX{reg_sign}79, may make the valves hard to operate over time due to the seat material (Tefzel) increasing in size. However, since the physical changes of Tefzel in the improved solvent are comparable to the changes in the CSSX baseline solvent, no design changes are needed with respect to the Tefzel seating material. PEEK, Grafoil and Isolast were not affected by LIX{reg_sign}79 and MaxCalix within six months of exposure. The initial rapid weight gain observed in every polymer is assigned to the finite and

Nitropyrroles, Diels-Alder reactions assisted by microwave irradiation and solvent effect. An experimental and theoretical study

Science.gov (United States)

Mancini, Pedro M. E.; Kneeteman, María N.; Cainelli, Mauro; Ormachea, Carla M.; Domingo, Luis R.

2017-11-01

The behaviors of N-tosylnitropyrroles acting as electrophilic dienophiles in polar Diels-Alder reactions joint to different dienes of increeased nucleophilicity are analyzed. The reactions were developed under microwave irradiation using toluene or protic ionic liquids (PILs) as solvents and in free solvent conditions. In all the cases explored we observed good yields in short reaction times. For these reactions, the free solvent condition and the use of protic ionic liquids as solvents offer similar results. However, the free solvent conditions favor environmental sustainability. The role of PILs in these polar Diels-Alder reactions has been theoretically studied within the Molecular Electron Density Theory.

Magnetic effects on the solvent properties investigated by molecular dynamics simulation

Energy Technology Data Exchange (ETDEWEB)

Moosavi, Fatemeh, E-mail: moosavibaigi@um.ac.ir; Gholizadeh, Mostafa

2014-03-15

This paper investigates how an external constant magnetic field in the Z-direction affects the performance of a solvent. The molecular dynamics simulation comprised common inorganic and organic solvents including water, acetone, acetonitrile, toluene, and n-hexane at the ambient temperature and pressure. A static magnetic field applied in the simulation process is able to reduce the solvent mobility in the solution in order to enhance the solvent–solute reaction. Simulation results show that the diffusivity decreases because of increasing the effective interactions. Besides, magnetic field reduces the volume of the solvent and increases the strength of the hydrogen bonds by maximizing attractive electrostatic and vdW interactions caused by changes in the radial distribution function of the solvents. Hydrogen-bonding characteristics of solvents investigated by molecular dynamics simulations were evidence for the hydrogen bonding strength of O···H that is a more efficient intermolecular hydrogen-bonding in comparison with N···H. - Highlights: • Molecular dynamics simulation technique investigates the effect of magnetic field on transport dynamics inside the solvent bulk. • External constant magnetic field influences on intermolecular interactions, thermophysics, and transport properties of the solvents. • Applying magnetic field strengthened hydrogen bond maximizes attractive electrostatic interactions, charge distribution becomes stronger, and the molecule mobility is demoted. • The low diffusivity of the solvents in the solutions increases the performance of the interactions and promotes the interactions. • On introducing a magnetic field of flux density parallel to the Z-direction, solvent acts as an obstacle to diffusion of solutes.

Extraction of basil leaves (ocimum canum) oleoresin with ethyl acetate solvent by using soxhletation method

Science.gov (United States)

Tambun, R.; Purba, R. R. H.; Ginting, H. K.

2017-09-01

The goal of this research is to produce oleoresin from basil leaves (Ocimum canum) by using soxhletation method and ethyl acetate as solvent. Basil commonly used in culinary as fresh vegetables. Basil contains essential oils and oleoresin that are used as flavouring agent in food, in cosmetic and ingredient in traditional medicine. The extraction method commonly used to obtain oleoresin is maceration. The problem of this method is many solvents necessary and need time to extract the raw material. To resolve the problem and to produce more oleoresin, we use soxhletation method with a combination of extraction time and ratio from the material with a solvent. The analysis consists of yield, density, refractive index, and essential oil content. The best treatment of basil leaves oleoresin extraction is at ratio of material and solvent 1:6 (w / v) for 6 hours extraction time. In this condition, the yield of basil oleoresin is 20.152%, 0.9688 g/cm3 of density, 1.502 of refractive index, 15.77% of essential oil content, and the colour of oleoresin product is dark-green.

Solvent wash solution

International Nuclear Information System (INIS)

Neace, J.C.

1986-01-01

This patent describes a process for removing diluent degradation products from a solvent extraction solution comprising an admixture of an organic extractant for uranium and plutonium and a non-polar organic liquid diluent, which has been used to recover uranium and plutonium from spent nuclear fuel. Comprising combining a wash solution consisting of: (a) water; and (b) a positive amount up to about, an including, 50 volume percent of at least one highly-polar water-miscible organic solvent, based on the total volume of the water and the highly-polar organic solvent, with the solvent extraction solution after uranium and plutonium values have been stripped from the solvent extraction solution, the diluent degradation products dissolving in the highly-polar organic solvent and the extractant and diluent of the extraction solution not dissolving in the highly-polar organic solvent, and separating the highly-polar organic solvent and the extraction solution to obtain a purified extraction solution

The local phase transitions of the solvent in the neighborhood of a solvophobic polymer at high pressures

Energy Technology Data Exchange (ETDEWEB)

Budkov, Yu. A., E-mail: urabudkov@rambler.ru [G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Ivanovo (Russian Federation); National Research University Higher School of Economics, Moscow (Russian Federation); Department of Chemistry, Lomonosov Moscow State University, Moscow (Russian Federation); Vyalov, I. I. [Istituto Italiano di Tecnologia, via Morego 30, Genova 16163 (Italy); Kolesnikov, A. L. [Ivanovo State University, Ivanovo (Russian Federation); Institut für Nichtklassische Chemie e.V., Universitat Leipzig, Leipzig (Germany); Georgi, N., E-mail: bancocker@mail.ru [Max Planck Institute for Mathematics in the Sciences, Leipzig (Germany); Chuev, G. N. [Max Planck Institute for the Physics of Complex Systems, Dresden (Germany); Institute of Theoretical and Experimental Biophysics, Russian Academy of Science, Pushchino, Moscow Region (Russian Federation); Kiselev, M. G. [G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Ivanovo (Russian Federation); Department of Chemistry, Lomonosov Moscow State University, Moscow (Russian Federation)

2014-11-28

We investigate local phase transitions of the solvent in the neighborhood of a solvophobic polymer chain which is induced by a change of the polymer-solvent repulsion and the solvent pressure in the bulk solution. We describe the polymer in solution by the Edwards model, where the conditional partition function of the polymer chain at a fixed radius of gyration is described by a mean-field theory. The contributions of the polymer-solvent and the solvent-solvent interactions to the total free energy are described within the mean-field approximation. We obtain the total free energy of the solution as a function of the radius of gyration and the average solvent number density within the gyration volume. The resulting system of coupled equations is solved varying the polymer-solvent repulsion strength at high solvent pressure in the bulk. We show that the coil-globule (globule-coil) transition occurs accompanied by a local solvent evaporation (condensation) within the gyration volume.

Solvent extraction of Southern US tar sands

Energy Technology Data Exchange (ETDEWEB)

Penney, W.R.

1990-01-01

The Department of Chemical Engineering at the University of Arkansas, in association with Diversified Petroleum Recovery, Inc. (DPR) of Little Rock, Arkansas, has been developing a solvent extraction process for the recovery of bitumen from tar sands for the past five years. The unique feature of the process is that the bitumen is recovered from the solvent by contacting with a co-solvent, which causes the bitumen to precipitate. The overall purpose of this project is to study both the technical and economic feasibility of applying this technology for recovery of bitumen from tar sands by (1) investigating the socioeconmic factors which affect (a) plant siting and (b) the market value of recovered bitumen; (2) operating a process demonstration unit at the rate of 1 lb/hr recovered bitumen while producing clean sand and recyclable solvents; and (3) determine the economic conditions which will make a bitumen recovery project economical. DPR has analyzed the historical trends of domestic production, consumption, discoveries and reserves of crude oil. They have started an investigation of the volatility in the price of crude oil and of gasoline prices and of the differential between gasoline and crude oil. DPR continues to analyze the geographical movement and demand for asphalt products. Utah does not appear economically attractive as a site for a bitumen from tar sands asphalt plant. Oklahoma sites are now being studied. This report also contains the quarterly progress report from a University of Nevada study to determine bitumen composition, oxygen uptake rates, and viscosities of Alabama and Utah bitumens. Both reports have been indexed separately for inclusion on the data base.

Molecular accessibility in solvent swelled coals. Final report

Energy Technology Data Exchange (ETDEWEB)

Kispert, L.D.

1994-04-01

The conversion of coal by an economically feasible catalytic method requires the catalyst to diffuse into the coal sample so that hydrogenation catalysis can occur from within as well as the normal surface catalysis. Thus an estimate of the size, shape, and reactivity, of the pores in the coal before and after the swelling with different solvents is needed so that an optimum sized catalyst will be used. This study characterizes the accessible area found in Argonne Premium Coal Samples (APCS) using a EPR spin probe technique. The properties deduced in this manner correlate well with the findings deduced from SANS, NMR, SEM, SAXS and light scattering measurements. The use of nitroxide spin probes with swelling solvents is a simple way in which to gain an understanding of the pore structure of coals, how it changes in the presence of swelling solvents and the chemistry that occurs at the pore wall. Hydrogen bonding sites occur primarily in low-rank coals and vary in reactive strength as rank is varied. Unswelled coals contain small, spherical pores which disappear when coal is swelled in the presence of polar solvents. Swelling studies of polystyrene-divinyl benzene copolymers implied that coal is polymeric, contains significant quantities of covalent cross-links and the covalent cross-link density increases with rank.

The use of low density high accuracy (LDHA) data for correction of high density low accuracy (HDLA) point cloud

Science.gov (United States)

Rak, Michal Bartosz; Wozniak, Adam; Mayer, J. R. R.

2016-06-01

Coordinate measuring techniques rely on computer processing of coordinate values of points gathered from physical surfaces using contact or non-contact methods. Contact measurements are characterized by low density and high accuracy. On the other hand optical methods gather high density data of the whole object in a short time but with accuracy at least one order of magnitude lower than for contact measurements. Thus the drawback of contact methods is low density of data, while for non-contact methods it is low accuracy. In this paper a method for fusion of data from two measurements of fundamentally different nature: high density low accuracy (HDLA) and low density high accuracy (LDHA) is presented to overcome the limitations of both measuring methods. In the proposed method the concept of virtual markers is used to find a representation of pairs of corresponding characteristic points in both sets of data. In each pair the coordinates of the point from contact measurements is treated as a reference for the corresponding point from non-contact measurement. Transformation enabling displacement of characteristic points from optical measurement to their match from contact measurements is determined and applied to the whole point cloud. The efficiency of the proposed algorithm was evaluated by comparison with data from a coordinate measuring machine (CMM). Three surfaces were used for this evaluation: plane, turbine blade and engine cover. For the planar surface the achieved improvement was of around 200 μm. Similar results were obtained for the turbine blade but for the engine cover the improvement was smaller. For both freeform surfaces the improvement was higher for raw data than for data after creation of mesh of triangles.

Solvent Effects on Nuclear Magnetic Resonance 2J(C,Hf and 1J(C,Hf Spin–Spin Coupling Constants in Acetaldehyde

Directory of Open Access Journals (Sweden)

Angel Esteban

2003-02-01

Full Text Available Abstract: The known solvent dependence of 1J(Cc,Hf and 2J(C1,Hf couplings in acetaldehyde is studied from a theoretical viewpoint based on the density functional theory approach where the dielectric solvent effect is taken into account with the polarizable continuum model. The four terms of scalar couplings, Fermi contact, paramagnetic spin orbital, diamagnetic spin orbital and spin dipolar, are calculated but the solvent effect analysis is restricted to the first term since for both couplings it is by far the dominant contribution. Experimental trends of Δ1J(Cc,Hf and Δ2J(C1,Hf Vs ε (the solvent dielectric constant are correctly reproduced although they are somewhat underestimated. Specific interactions between solute and solvent molecules are studied for dimethylsulfoxide, DMSO, solutions considering two different one-to-one molecular complexes between acetaldehyde and DMSO. They are determined by interactions of type C=O---H---C and S=O---H---C, and the effects of such interactions on 1J(Cc,Hf and 2J(C1,Hf couplings are analyzed. Even though only in a semiquantitative way, it is shown that the effect of such interactions on the solvent effects, of Δ1J(Cc,Hf and Δ2J(C1,Hf, tend to improve the agreement between calculated and experimental values. These results seem to indicate that a continuum dielectric model has not enough flexibility for describing quantitatively solvent effects on spin-spin couplings. Apparently, even for relatively weak hydrogen bonding, the contribution from “direct” interactions is of the same order of magnitude as the “dielectric” effect.

Theoretical investigation of the weak interaction between graphene and alcohol solvents

Science.gov (United States)

Wang, Haining; Chen, Sian; Lu, Shanfu; Xiang, Yan

2017-05-01

The dispersion of graphene in five different alcohol solvents was investigated by evaluating the binding energy between graphene and alcohol molecules using DFT-D method. The calculation showed the most stable binding energy appeared at the distance of ∼3.5 Å between graphene and alcohol molecules and increased linearly as changing the alcohol from methanol to 1-pentanol. The weak interaction was further graphically illustrated using the reduced density gradient method. The theoretical study revealed alcohols with more carbon atoms could be a good starting point for screening suitable solvents for graphene dispersion.

STABILITY OF A CYLINDRICAL SOLUTE-SOLVENT INTERFACE: EFFECT OF GEOMETRY, ELECTROSTATICS, AND HYDRODYNAMICS.

Science.gov (United States)

Li, B O; Sun, Hui; Zhou, Shenggao

The solute-solvent interface that separates biological molecules from their surrounding aqueous solvent characterizes the conformation and dynamics of such molecules. In this work, we construct a solvent fluid dielectric boundary model for the solvation of charged molecules and apply it to study the stability of a model cylindrical solute-solvent interface. The motion of the solute-solvent interface is defined to be the same as that of solvent fluid at the interface. The solvent fluid is assumed to be incompressible and is described by the Stokes equation. The solute is modeled simply by the ideal-gas law. All the viscous force, hydrostatic pressure, solute-solvent van der Waals interaction, surface tension, and electrostatic force are balanced at the solute-solvent interface. We model the electrostatics by Poisson's equation in which the solute-solvent interface is treated as a dielectric boundary that separates the low-dielectric solute from the high-dielectric solvent. For a cylindrical geometry, we find multiple cylindrically shaped equilibrium interfaces that describe polymodal (e.g., dry and wet) states of hydration of an underlying molecular system. These steady-state solutions exhibit bifurcation behavior with respect to the charge density. For their linearized systems, we use the projection method to solve the fluid equation and find the dispersion relation. Our asymptotic analysis shows that, for large wavenumbers, the decay rate is proportional to wavenumber with the proportionality half of the ratio of surface tension to solvent viscosity, indicating that the solvent viscosity does affect the stability of a solute-solvent interface. Consequences of our analysis in the context of biomolecular interactions are discussed.

Solvent extraction of Zn and metals in Zn ores by nonphosphorous solvents

International Nuclear Information System (INIS)

Auchapt, J.M.; Tostain, Jacqueline.

1975-07-01

This bibliography follows a first work on Zn solvent extraction by organo-phosphorous compounds. The other solvents used in Zn extraction, are studied: oxygenated nonphosphorous solvents (ketones, alcohols, carboxylic acids, sulfonates), nitrogenous solvents and hydrocarbons [fr

Polarizable Density Embedding

DEFF Research Database (Denmark)

Olsen, Jógvan Magnus Haugaard; Steinmann, Casper; Ruud, Kenneth

2015-01-01

We present a new QM/QM/MM-based model for calculating molecular properties and excited states of solute-solvent systems. We denote this new approach the polarizable density embedding (PDE) model and it represents an extension of our previously developed polarizable embedding (PE) strategy. The PDE...... model is a focused computational approach in which a core region of the system studied is represented by a quantum-chemical method, whereas the environment is divided into two other regions: an inner and an outer region. Molecules belonging to the inner region are described by their exact densities...

Field, temperature, and angle dependent critical current density J{sub c}(H,T,{theta}) in coated conductors obtained via contact-free methods

Energy Technology Data Exchange (ETDEWEB)

Thompson, J R; Christen, D K; Zhang Yifei; Zuev, Y L; Cantoni, C [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6092 (United States); Sinclair, J W [Department of Physics, University of Tennessee, Knoxville, TN 37996-1200 (United States); Chen Yimin; Selvamanickam, V [SuperPower, Incorporated, 450 Duane Avenue, Schenectady, NY 12304 (United States)

2010-01-15

Applications of coated conductors based on high- T{sub c} superconductors often require detailed knowledge of their critical current density J{sub c} as a function of magnetic field orientation as well as field strength and temperature. This work demonstrates experimental methods for obtaining the angularly dependent J{sub c} using contact-free magnetic measurements, and qualifies those methods using several well defined conditions. The studies complement traditional transport techniques and are readily extended to conditions of field and temperature where the current density is very large and transport methods become difficult. Results on representative materials are presented.

Molecular Dynamics Analyses on Microscopic Contact Angle - Effect of Wall Atom Configuration

International Nuclear Information System (INIS)

Takahiro Ito; Yosuke Hirata; Yutaka Kukita

2006-01-01

Boiling or condensing phenomena of liquid on the solid surface is greatly affected by the wetting condition of the liquid to the solid. Although the contact angle is one of the most important parameter to represent the wetting condition, the behavior of the contact angle is not understood well, especially in the dynamic condition. In this study we made molecular dynamics simulations to investigate the microscopic contact angle behavior under several conditions on the numerical density of the wall atoms. In the analyses, when the number density of the wall is lower, the changing rate of the dynamics contact angles for the variation of ΔV was higher than those for the case where the wall density is higher. This is mainly due to the crystallization of the fluid near the wall and subsequent decrease in the slip between the fluid and the wall. The analyses also show that the static contact angle decreases with increase in the number density of the wall. This was mainly induced by the increase in the number density of the wall itself. (authors)

Solvent substitution

International Nuclear Information System (INIS)

1990-01-01

The DOE Environmental Restoration and Waste Management Office of Technology Development and the Air Force Engineering and Services Center convened the First Annual International Workshop on Solvent Substitution on December 4--7, 1990. The primary objectives of this joint effort were to share information and ideas among attendees in order to enhance the development and implementation of required new technologies for the elimination of pollutants associated with industrial use of hazardous and toxic solvents; and to aid in accelerating collaborative efforts and technology transfer between government and industry for solvent substitution. There were workshop sessions focusing on Alternative Technologies, Alternative Solvents, Recovery/Recycling, Low VOC Materials and Treatment for Environmentally Safe Disposal. The 35 invited papers presented covered a wide range of solvent substitution activities including: hardware and weapons production and maintenance, paint stripping, coating applications, printed circuit boards, metal cleaning, metal finishing, manufacturing, compliance monitoring and process control monitoring. This publication includes the majority of these presentations. In addition, in order to further facilitate information exchange and technology transfer, the US Air Force and DOE solicited additional papers under a general ''Call for Papers.'' These papers, which underwent review and final selection by a peer review committee, are also included in this combined Proceedings/Compendium. For those involved in handling, using or managing hazardous and toxic solvents, this document should prove to be a valuable resource, providing the most up-to-date information on current technologies and practices in solvent substitution. Individual papers are abstracted separated

Contact angle of sessile drops in Lennard-Jones systems.

Science.gov (United States)

Becker, Stefan; Urbassek, Herbert M; Horsch, Martin; Hasse, Hans

2014-11-18

Molecular dynamics simulations are used for studying the contact angle of nanoscale sessile drops on a planar solid wall in a system interacting via the truncated and shifted Lennard-Jones potential. The entire range between total wetting and dewetting is investigated by varying the solid-fluid dispersive interaction energy. The temperature is varied between the triple point and the critical temperature. A correlation is obtained for the contact angle in dependence of the temperature and the dispersive interaction energy. Size effects are studied by varying the number of fluid particles at otherwise constant conditions, using up to 150,000 particles. For particle numbers below 10,000, a decrease of the contact angle is found. This is attributed to a dependence of the solid-liquid surface tension on the droplet size. A convergence to a constant contact angle is observed for larger system sizes. The influence of the wall model is studied by varying the density of the wall. The effective solid-fluid dispersive interaction energy at a contact angle of θ = 90° is found to be independent of temperature and to decrease linearly with the solid density. A correlation is developed that describes the contact angle as a function of the dispersive interaction, the temperature, and the solid density. The density profile of the sessile drop and the surrounding vapor phase is described by a correlation combining a sigmoidal function and an oscillation term.

On the theory of electric double layer with explicit account of a polarizable co-solvent

Energy Technology Data Exchange (ETDEWEB)

Budkov, Yu. A., E-mail: urabudkov@rambler.ru [Laboratory of NMR Spectroscopy and Numerical Investigations of Liquids, G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Ivanovo (Russian Federation); Department of Applied Mathematics, National Research University Higher School of Economics, Moscow (Russian Federation); Kolesnikov, A. L. [Institut für Nichtklassische Chemie e.V., Universität Leipzig, Leipzig (Germany); Kiselev, M. G. [Laboratory of NMR Spectroscopy and Numerical Investigations of Liquids, G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Ivanovo (Russian Federation)

2016-05-14

We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer. We formulate a modified Poisson-Boltzmann theory, using the formalism of density functional approach on the level of local density approximation taking into account the electrostatic interactions of ions and co-solvent molecules as well as their excluded volume. We derive the modified Poisson-Boltzmann equation, considering the three-component symmetric lattice gas model as a reference system and minimizing the grand thermodynamic potential with respect to the electrostatic potential. We apply present modified Poisson-Boltzmann equation to the electric double layer theory, showing that accounting for the excluded volume of co-solvent molecules and ions slightly changes the main result of our previous simplified theory. Namely, in the case of small co-solvent polarizability with its increase under the enough small surface potentials of electrode, the differential capacitance undergoes the significant growth. Oppositely, when the surface potential exceeds some threshold value (which is slightly smaller than the saturation potential), the increase in the co-solvent polarizability results in a differential capacitance decrease. However, when the co-solvent polarizability exceeds some threshold value, its increase generates a considerable enhancement of the differential capacitance in a wide range of surface potentials. We demonstrate that two qualitatively different behaviors of the differential capacitance are related to the depletion and adsorption of co-solvent molecules at the charged electrode. We show that an additive of the strongly polarizable co-solvent to an electrolyte solution can shift significantly the saturation potential in two qualitatively different manners. Namely, a small additive of strongly polarizable co-solvent results in a shift of saturation potential to higher surface potentials. On

On the theory of electric double layer with explicit account of a polarizable co-solvent

International Nuclear Information System (INIS)

Budkov, Yu. A.; Kolesnikov, A. L.; Kiselev, M. G.

2016-01-01

We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer. We formulate a modified Poisson-Boltzmann theory, using the formalism of density functional approach on the level of local density approximation taking into account the electrostatic interactions of ions and co-solvent molecules as well as their excluded volume. We derive the modified Poisson-Boltzmann equation, considering the three-component symmetric lattice gas model as a reference system and minimizing the grand thermodynamic potential with respect to the electrostatic potential. We apply present modified Poisson-Boltzmann equation to the electric double layer theory, showing that accounting for the excluded volume of co-solvent molecules and ions slightly changes the main result of our previous simplified theory. Namely, in the case of small co-solvent polarizability with its increase under the enough small surface potentials of electrode, the differential capacitance undergoes the significant growth. Oppositely, when the surface potential exceeds some threshold value (which is slightly smaller than the saturation potential), the increase in the co-solvent polarizability results in a differential capacitance decrease. However, when the co-solvent polarizability exceeds some threshold value, its increase generates a considerable enhancement of the differential capacitance in a wide range of surface potentials. We demonstrate that two qualitatively different behaviors of the differential capacitance are related to the depletion and adsorption of co-solvent molecules at the charged electrode. We show that an additive of the strongly polarizable co-solvent to an electrolyte solution can shift significantly the saturation potential in two qualitatively different manners. Namely, a small additive of strongly polarizable co-solvent results in a shift of saturation potential to higher surface potentials. On

Modeling the chelation of As(III) in lewisite by dithiols using density functional theory and solvent-assisted proton exchange.

Science.gov (United States)

Harper, Lenora K; Bayse, Craig A

2015-12-01

Dithiols such as British anti-lewisite (BAL, rac-2,3-dimercaptopropanol) are an important class of antidotes for the blister agent lewisite (trans-2-chlorovinyldichloroarsine) and, more generally, are chelating agents for arsenic and other toxic metals. The reaction of the vicinal thiols of BAL with lewisite through the chelation of the As(III) center has been modeled using density functional theory (DFT) and solvent-assisted proton exchange (SAPE), a microsolvation method that uses a network of water molecules to mimic the role of bulk solvent in models of aqueous phase chemical reactions. The small activation barriers for the stepwise SN2-type nucleophilic attack of BAL on lewisite (0.7-4.9kcal/mol) are consistent with the favorable leaving group properties of the chloride and the affinity of As(III) for soft sulfur nucleophiles. Small, but insignificant, differences in activation barriers were found for the initial attack of the primary versus secondary thiol of BAL and the R vs S enantiomer. An examination of the relative stability of various dithiol-lewisite complexes shows that ethanedithiols like BAL form the most favorable chelation complexes because the angles formed in five-membered ring are most consistent with the hybridization of As(III). More obtuse S-As-S angles are required for larger chelate rings, but internal As⋯N or As⋯O interactions can enhance the stability of moderate-sized rings. The low barriers for lewisite detoxification by BAL and the greater stability of the chelation complexes of small dithiols are consistent with the rapid reversal of toxicity demonstrated in previously reported animal models. Copyright © 2015 Elsevier Inc. All rights reserved.

Effects of solvent on the morphology of nanostructured Co3O4 and its application for high-performance supercapacitors

International Nuclear Information System (INIS)

Yang, Wanlu; Gao, Zan; Ma, Jing; Wang, Jun; Wang, Bin; Liu, Lianhe

2013-01-01

Graphical abstract: - Highlights: • Nano-structured cobalt oxides (Co 3 O 4 ) with various morphologies (sheet-like, herbs-like and net-like) synthesized on the surfaces of nickel foam via a facile solvothermal method. • Ethanol, ethylene glycol (EG) and glycerol (GR) were used to investigate the effects of solvent on the size and morphology of nanocrystals in detail. • The open structure improves the contact between the electrode and the electrolyte. • Results showed that net-like Co 3 O 4 have good electrochemical property. - Abstract: Nano-structured cobalt oxides (Co 3 O 4 ) with various morphologies (sheet-like, herbs-like and net-like) have been in situ synthesized on the surface of nickel foam via a facile solvothermal method. Ethanol, ethylene glycol (EG) and glycerol (GR) were used to investigate the effects of solvent on the size and morphology of nanocrystals in detail. The possible formation mechanisms have been proposed that the dielectric constants and viscosity of solvents is speculated to be the main factor to determine the morphology of Co 3 O 4 crystal. Applied for supercapacitor, the fabricated Co 3 O 4 electrodes show the desired properties of macroporosity, allowing facile electrolyte flow and fast electrochemical reaction kinetics. Results show that the nanonet-like Co 3 O 4 electrode synthesized in glycerol solvothermal condition has the highest capacitance (1063 F/g at a discharge current density of 10 mA/cm 2 ), and good rate capability, excellent electrochemical stability (90.8% retention after 1000 cycles). The enhanced electrochemical performance is attributed to the open and ultrathin nanostructure of net-like Co 3 O 4 electrode, which facilitates the electron transport. The findings in this work demonstrate the importance of solvents used for solvothermal reaction, and are meaningful in understanding the self-assembly process of various Co 3 O 4 nanostructures

Antibacterial surface design - Contact kill

Science.gov (United States)

Kaur, Rajbir; Liu, Song

2016-08-01

Designing antibacterial surfaces has become extremely important to minimize Healthcare Associated Infections which are a major cause of mortality worldwide. A previous biocide-releasing approach is based on leaching of encapsulated biocides such as silver and triclosan which exerts negative impacts on the environment and potentially contributes to the development of bacterial resistance. This drawback of leachable compounds led to the shift of interest towards a more sustainable and environmentally friendly approach: contact-killing surfaces. Biocides that can be bound onto surfaces to give the substrates contact-active antibacterial activity include quaternary ammonium compounds (QACs), quaternary phosphoniums (QPs), carbon nanotubes, antibacterial peptides, and N-chloramines. Among the above, QACs and N-chloramines are the most researched contact-active biocides. We review the engineering of contact-active surfaces using QACs or N-chloramines, the modes of actions as well as the test methods. The charge-density threshold of cationic surfaces for desired antibacterial efficacy and attempts to combine various biocides for the generation of new contact-active surfaces are discussed in detail. Surface positive charge density is identified as a key parameter to define antibacterial efficacy. We expect that this research field will continue to attract more research interest in view of the potential impact of self-disinfective surfaces on healthcare-associated infections, food safety and corrosion/fouling resistance required on industrial surfaces such as oil pipes and ship hulls.

Critical Casimir effect in a polymer chain in supercritical solvents.

Science.gov (United States)

Sumi, Tomonari; Imazaki, Nobuyuki; Sekino, Hideo

2009-03-01

Density fluctuation effects on the conformation of a polymer chain in a supercritical solvent were investigated by performing a multiscale simulation based on the density-functional theory. We found (a) a universal swelling of the polymer chain near the critical point, irrespective of whether the polymer chain is solvophilic or solvophobic, and (b) a characteristic collapse of the polymer chain having a strong solvophilicity at a temperature slightly higher than the critical point, where the isothermal compressibility becomes less than the ideal one.

Apparent Molal Volumes of Sodium Fluoride in Mixed Aqueous-Ethanol Solvents

Directory of Open Access Journals (Sweden)

E. Gomaa

2010-09-01

Full Text Available The densities of different molal concentrations of sodium fluoride at ethanol-water mixtures, as solvent, have been measured over the whole composition range at three different temperatures, 293.15, 303.15 and 313.15oK. From the measured densities, the apparent and limiting molal volumes of the electrolytes have been evaluated. The limiting molal volumes for sodium and fluoride ions were estimated by splitting the ionic contributions as an asymmetric assumption.

All-solid-state potassium-selective electrode using graphene as the solid contact

DEFF Research Database (Denmark)

Li, Fenghua; Ye, Junjin; Zhou, Min

2012-01-01

Graphene sheets are used for the first time to fabricate a new type of solid-contact ion-selective electrode (SC-ISE) as the intermediate layer between an ionophore-doped solvent polymeric membrane and a glassy carbon electrode. The new transducing layer was characterized by transmission electron...

Safety confirmation study of TRUEX solvent by accelerating rate calorimeter (ARC)

International Nuclear Information System (INIS)

Sato, Yoshihiko; Hirumachi, Suguru; Takeda, Shinso; Kanazawa, Yoshito; Sasaya, Shinji

1999-02-01

In order to confirm the engineering safety on the TRUEX solvent (mixed solvent of CMPO/TBP/n-dodecane) for separating the transuranics from high-level activity liquid waste in advanced nuclear fuel recycling technological R and D, thermal behavior and pressure behavior in heating PUREX solvent (mixed solvent of 30% TBP-n-dodecane), TRUEX solvent and in the exothermic reaction of TRUEX solvent etc. and nitric acid in sealed adiabatic system which was severer condition than actual plant were measured by using accelerating rate calorimeter (ARC). The Arrhenius parameters (activation energy and frequency factor) which are necessary for the evaluation of reaction rate was examined from the measurement data in ARC. Analytical method and analysis condition of reaction products were examined in order to clarify chemical form of reaction products in exothermic reaction between solvent and nitric acid in ARC, and the qualitative evaluation was carried out. Main results are shown in the following. 1) TBP, CMPO, n-dodecane and 10 M nitric acid hardly exothermed in the simple substance. 2) On the solvent phase after the solvent contacted with 10 M nitric acid and the equilibrium has been attained (single-phase sample), the heat quantity per unit sample weight of the TRUEX solvent tended to be bigger than that of the PUREX solvent when heat quantity was evaluated in ARC. However, on the mixed sample of solvent and 10 M nitric acid enclosed in a sample container simultaneously (two phase system sample), the heat quantity per unit solvent weight was almost equivalent for PUREX solvent and TRUEX solvent. 3) The kinetic analysis was carried out, and on the TBP-10 M nitric acid single-phase sample, the activation energy of the reaction was evaluated to be 118 kJ/mol. Its activation energy was approximately equal to 112 kJ/mol by Nichols. The reaction rate constant was calculated, and it was shown that reaction rate constants of PUREX solvent-10 M nitric acid single-phase sample and

Solvent/Non-Solvent Sintering To Make Microsphere Scaffolds

Science.gov (United States)

Laurencin, Cato T.; Brown, Justin L.; Nair, Lakshmi

2011-01-01

A solvent/non-solvent sintering technique has been devised for joining polymeric microspheres to make porous matrices for use as drug-delivery devices or scaffolds that could be seeded with cells for growing tissues. Unlike traditional sintering at elevated temperature and pressure, this technique is practiced at room temperature and pressure and, therefore, does not cause thermal degradation of any drug, protein, or other biochemical with which the microspheres might be loaded to impart properties desired in a specific application. Also, properties of scaffolds made by this technique are more reproducible than are properties of comparable scaffolds made by traditional sintering. The technique involves the use of two miscible organic liquids: one that is and one that is not a solvent for the affected polymer. The polymeric microspheres are placed in a mold having the size and shape of the desired scaffold, then the solvent/non-solvent mixture is poured into the mold to fill the void volume between the microspheres, then the liquid mixture is allowed to evaporate. Some of the properties of the resulting scaffold can be tailored through choice of the proportions of the liquids and the diameter of the microspheres.

Solvent substitution

Energy Technology Data Exchange (ETDEWEB)

1990-01-01

The DOE Environmental Restoration and Waste Management Office of Technology Development and the Air Force Engineering and Services Center convened the First Annual International Workshop on Solvent Substitution on December 4--7, 1990. The primary objectives of this joint effort were to share information and ideas among attendees in order to enhance the development and implementation of required new technologies for the elimination of pollutants associated with industrial use of hazardous and toxic solvents; and to aid in accelerating collaborative efforts and technology transfer between government and industry for solvent substitution. There were workshop sessions focusing on Alternative Technologies, Alternative Solvents, Recovery/Recycling, Low VOC Materials and Treatment for Environmentally Safe Disposal. The 35 invited papers presented covered a wide range of solvent substitution activities including: hardware and weapons production and maintenance, paint stripping, coating applications, printed circuit boards, metal cleaning, metal finishing, manufacturing, compliance monitoring and process control monitoring. This publication includes the majority of these presentations. In addition, in order to further facilitate information exchange and technology transfer, the US Air Force and DOE solicited additional papers under a general Call for Papers.'' These papers, which underwent review and final selection by a peer review committee, are also included in this combined Proceedings/Compendium. For those involved in handling, using or managing hazardous and toxic solvents, this document should prove to be a valuable resource, providing the most up-to-date information on current technologies and practices in solvent substitution. Individual papers are abstracted separated.

Influence of electrolyte ion-solvent interactions on the performances of supercapacitors porous carbon electrodes

Science.gov (United States)

Decaux, C.; Matei Ghimbeu, C.; Dahbi, M.; Anouti, M.; Lemordant, D.; Béguin, F.; Vix-Guterl, C.; Raymundo-Piñero, E.

2014-10-01

The development of advanced and safe electrochemical supercapacitors or hybrid supercapacitors combining a battery electrode material such as graphite and a porous carbon electrode implies the use of new electrolytes containing a tetra-alkylammonium or lithium salt dissolved preferentially in a safe and environmentally friendly solvent such as alkylcarbonates. In those systems, the carbon porosity of the activated carbon electrode controls the electrochemical behavior of the whole device. In this work, it is demonstrated that electrolytes containing highly polarizing ions such as Li+ dissolved in polar solvents such as alkylcarbonates do not completely loss their solvation shell at the opposite of what is observed for poorly solvated cations like TEABF4. As a consequence, the optimal carbon pore size for obtaining the largest energy density, while keeping a high power density, is wider when strongly solvated cations, like Li+ are used than for conventional organic electrolytes using acetonitrile as solvent and TEA+ as salt cations. TEA+ cations are easily desolvated and hence are able to penetrate in small pores matching the dimensions of bare ions. The dissimilarity of behavior of alkylcarbonates and acetonitrile based electrolytes highlights the importance of ion-solvent interactions when searching the optimal porous texture for the electrode material.

Solvents and solvent effects in organic chemistry

National Research Council Canada - National Science Library

Reichardt, C; Welton, T

2011-01-01

.../guest complexation equilibria and reactions in biphasic solvent systems and neoteric solvents, respectively. More than 900 new references have been added, giving preference to review articles, and many older ones have been deleted. New references either replace older ones or are added to the end of the respective reference list of each chapter. Th...

Synthesis and characterization of solvent-free ionic molybdenum disulphide (MoS2) nanofluids

International Nuclear Information System (INIS)

Gu, Shu-Ying; Gao, Xie-Feng; Zhang, Yi-Han

2015-01-01

A development of the novel and stable solvent-free ionic MoS 2 nanofluids by a facile and scalable hydrothermal method is presented. The nanofluids were synthesized by surface functionalizing nanoscale MoS 2 from hydrothermal synthesis with a charged corona, and ionically tethering with oligomeric chains as a canopy. The structures and properties of the nanofluids were characterized by Fourier transform infrared (FTIR), nuclear magnetic resonance (NMR, 1 H), differential scanning calorimeter (DSC), thermogravimetric analysis (TGA) and ARES rheometer. The obtained solvent-free nanofluids are homogeneous, stable amber-like fluids with no evidence of phase separation. The nanofluids could be easily dispersed in both aqueous and organic solvents to form transparent and stable liquids due to the ionic nature and the presence of oligomeric polymer chains. It was found that the solvent-free nanofluids with up to 32 wt% inorganic content show Newtonian rheological behaviors due to the high graft density and uniform dispersion of inorganic cores, indicating that the nanofluids would have a stable lubricating performance. As reported in our previous communication, the nanofluids showing lower, more stable friction coefficients of less than 0.1 with self-healing lubricating behaviors. For deeper understanding of the nanofluids, the details of synthesis, chemical structures, rheological behaviors and molecular dynamics of the nanofluids were investigated in details. The rheological behaviors can be tailored by varying the grafting density of the canopy. Dynamic results of the canopy of the MoS 2 nanofluids show that inorganic MoS 2 cores have hindrance effect on the canopy segmental motions above 253 K due to their effect to the mobility of anions and the departing-recombining motions between the paired cations and anions. - Highlights: • A development of the novel synthesis of solvent-free MoS 2 nanofluids is presented. • The rheological behaviors can be tailored by

Phase Behavior of Mixtures of Ionic Liquids and Organic Solvents

DEFF Research Database (Denmark)

Abildskov, Jens; Ellegaard, Martin Dela; O’Connell, J.P.

2010-01-01

A corresponding-states form of the generalized van der Waals equation, previously developed for mixtures of an ionic liquid and a supercritical solute, is here extended to mixtures including an ionic liquid and a solvent (water or organic). Group contributions to characteristic parameters...... are implemented, leading to an entirely predictive method for densities of mixed compressed ionic liquids. Quantitative agreement with experimental data is obtained over wide ranges of conditions. Previously, the method has been applied to solubilities of sparingly soluble gases in ionic liquids and in organic...... solvents. Here we show results for heavier and more-than-sparingly solutes such as carbon dioxide and propane in ionic liquids....

The steady-state tangential contact problem for a falling drop type of contact area on corrugated rail by simplified theory of rolling contact

Science.gov (United States)

Piotrowski, Jerzy

1991-10-01

Investigation of contact mechanical nonlinearities of a mathematical model of corrugation revealed that the typical shape of contact patch resembles a falling drop of water. A contact patch of that shape was approximated with a figure composed of two parts of ellipses with different eccentricities. The contact pressure distribution was assumed as a smoothing ensemble of two paraboloidal distributions. The description of a general case of double half elliptical contact area was given but a special case of double half elliptical contact is more interesting as it possesses some Hertzian properties. It was shown how three geometrical parameters of double half elliptical contact can be chosen when actual, non-Hertzian contact is known. A linear theory was written which indicates that the lateral vibrations of the rail may be excited only due to shape variation on corrugation even if any other cause for these vibrations does not exist. For nonlinear theory a computer program, based on FASTSIM algorithm by Kalker, was written. The aim is to calculate the creep forces and frictional power density distribution over the contact area. Also, a graphic program visualizing the solution was written. Numerical results are not provided; unattended and unsolved problems relevant for this type of contact are listed.

Morphological transformations of diblock copolymers in binary solvents: A simulation study

Science.gov (United States)

Wang, Zheng; Yin, Yuhua; Jiang, Run; Li, Baohui

2017-12-01

Morphological transformations of amphiphilic AB diblock copolymers in mixtures of a common solvent (S1) and a selective solvent (S2) for the B block are studied using the simulated annealing method. We focus on the morphological transformation depending on the fraction of the selective solvent C S2, the concentration of the polymer C p , and the polymer-solvent interactions ɛ ij ( i = A, B; j = S1, S2). Morphology diagrams are constructed as functions of C p , C S2, and/or ɛ AS2. The copolymer morphological sequence from dissolved → sphere → rod → ring/cage → vesicle is obtained upon increasing C S2 at a fixed C p . This morphology sequence is consistent with previous experimental observations. It is found that the selectivity of the selective solvent affects the self-assembled microstructure significantly. In particular, when the interaction ɛ BS2 is negative, aggregates of stacked lamellae dominate the diagram. The mechanisms of aggregate transformation and the formation of stacked lamellar aggregates are discussed by analyzing variations of the average contact numbers of the A or B monomers with monomers and with molecules of the two types of solvent, as well as the mean square end-to-end distances of chains. It is found that the basic morphological sequence of spheres to rods to vesicles and the stacked lamellar aggregates result from competition between the interfacial energy and the chain conformational entropy. Analysis of the vesicle structure reveals that the vesicle size increases with increasing C p or with decreasing C S2, but remains almost unchanged with variations in ɛ AS2.

Size-dependent error of the density functional theory ionization potential in vacuum and solution.

Science.gov (United States)

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.

The chemistry of nonaqueous solvents v.4 solution phenomena and aprotic solvents

CERN Document Server

Lagowski, J J

1976-01-01

The Chemistry of Nonaqueous Solvents, Volume IV: Solution Phenomena and Aprotic Solvents focuses on the chemistry of nonaqueous solvents, with emphasis on solution phenomena and aprotic solvents such as tetramethylurea, inorganic acid chlorides, cyclic carbonates, and sulfolane. This book is organized into seven chapters and begins with an overview of the theory of electrical conductivity and elementary experimental considerations, along with some of the interesting research on nonaqueous solvents. It then turns to a discussion on hydrogen bonding phenomena in nonaqueous systems as probed

Natural deep eutectic solvents as new potential media for green technology

International Nuclear Information System (INIS)

Dai, Yuntao; Spronsen, Jaap van; Witkamp, Geert-Jan; Verpoorte, Robert; Choi, Young Hae

2013-01-01

Highlights: ► Natural products were used as a source for deep eutectic solvents and ionic liquids. ► We define own chemical and physical properties of natural deep eutectic solvents. ► Interaction between natural deep eutectic solvents and solutes was confirmed by NMR. ► The developed natural deep eutectic solvents were applied as green media. - Abstract: Developing new green solvents is one of the key subjects in Green Chemistry. Ionic liquids (ILs) and deep eutectic solvents, thus, have been paid great attention to replace current harsh organic solvents and have been applied to many chemical processing such as extraction and synthesis. However, current ionic liquids and deep eutectic solvents have still limitations to be applied to a real chemical industry due to toxicity against human and environment and high cost of ILs and solid state of most deep eutectic solvents at room temperature. Recently we discovered that many plant abundant primary metabolites changed their state from solid to liquid when they were mixed in proper ratio. This finding made us hypothesize that natural deep eutectic solvents (NADES) play a role as alternative media to water in living organisms and tested a wide range of natural products, which resulted in discovery of over 100 NADES from nature. In order to prove deep eutectic feature the interaction between the molecules was investigated by nuclear magnetic resonance spectroscopy. All the tested NADES show clear hydrogen bonding between components. As next step physical properties of NADES such as water activity, density, viscosity, polarity and thermal properties were measured as well as the effect of water on the physical properties. In the last stage the novel NADES were applied to the solubilization of wide range of biomolecules such as non-water soluble bioactive natural products, gluten, starch, and DNA. In most cases the solubility of the biomolecules evaluated in this study was greatly higher than water. Based on the

Natural deep eutectic solvents as new potential media for green technology

Energy Technology Data Exchange (ETDEWEB)

Dai, Yuntao [Natural Products Laboratory, Institute of Biology, Leiden University, 2300 RA Leiden (Netherlands); Spronsen, Jaap van; Witkamp, Geert-Jan [Laboratory for Process Equipment, Delft University of Technology, Delft (Netherlands); Verpoorte, Robert [Natural Products Laboratory, Institute of Biology, Leiden University, 2300 RA Leiden (Netherlands); Choi, Young Hae, E-mail: y.choi@chem.leidenuniv.nl [Natural Products Laboratory, Institute of Biology, Leiden University, 2300 RA Leiden (Netherlands)

2013-03-05

Highlights: ► Natural products were used as a source for deep eutectic solvents and ionic liquids. ► We define own chemical and physical properties of natural deep eutectic solvents. ► Interaction between natural deep eutectic solvents and solutes was confirmed by NMR. ► The developed natural deep eutectic solvents were applied as green media. - Abstract: Developing new green solvents is one of the key subjects in Green Chemistry. Ionic liquids (ILs) and deep eutectic solvents, thus, have been paid great attention to replace current harsh organic solvents and have been applied to many chemical processing such as extraction and synthesis. However, current ionic liquids and deep eutectic solvents have still limitations to be applied to a real chemical industry due to toxicity against human and environment and high cost of ILs and solid state of most deep eutectic solvents at room temperature. Recently we discovered that many plant abundant primary metabolites changed their state from solid to liquid when they were mixed in proper ratio. This finding made us hypothesize that natural deep eutectic solvents (NADES) play a role as alternative media to water in living organisms and tested a wide range of natural products, which resulted in discovery of over 100 NADES from nature. In order to prove deep eutectic feature the interaction between the molecules was investigated by nuclear magnetic resonance spectroscopy. All the tested NADES show clear hydrogen bonding between components. As next step physical properties of NADES such as water activity, density, viscosity, polarity and thermal properties were measured as well as the effect of water on the physical properties. In the last stage the novel NADES were applied to the solubilization of wide range of biomolecules such as non-water soluble bioactive natural products, gluten, starch, and DNA. In most cases the solubility of the biomolecules evaluated in this study was greatly higher than water. Based on the

Jet Fuel-Associated Occupational Contact Dermatitis.

Science.gov (United States)

Contestable, James J

2017-03-01

Occupational contact dermatitis is a ubiquitous problem. Sailors onboard U.S. Navy vessels are at high risk given the multitude of potential workplace exposures. Solvents, petrochemicals, and fuels are abundant and can cause irritant or allergic contact dermatitis. Symptoms of contact dermatitis can cause inability to work and, if chronic, may require a change in rating or job. Prevention of this issue requires patient education about the risks and correct personnel protective equipment. Even with preventative strategies in place, exposures and cases of contact dermatitis will occur. Treatment consists of topical steroids and immunomodulators, as well as barrier creams and emollients. The goal of treatment is to fully restore the skin's natural barrier and prevent further exposure. A classic case of jet fuel-associated contact dermatitis is reviewed. A literature review utilizing PubMed, Google Scholar, and Google Search was conducted to elucidate our understanding of this issue, current occupational health guidelines, preventative approaches, and treatments. This case report provides guidance and recommendations for providers who encounter contact dermatitis related to petrochemicals, such as jet fuel. The literature review revealed limited knowledge surrounding in vivo human skin effects of jet fuel, specifically JP-5. Even larger gaps were found in our understanding of, and guidelines for, protective modalities against jet fuel exposure and dermatitis. A case is presented to facilitate recognition of jet fuel contact dermatitis and guidance for treatment and prevention. Given our current limited knowledge and guidelines concerning protective equipment and skin protectants, multiple proposals for future studies are suggested. Reprint & Copyright © 2017 Association of Military Surgeons of the U.S.

Characterization of microwave-induced electric discharge phenomena in metal-solvent mixtures.

Science.gov (United States)

Chen, Wen; Gutmann, Bernhard; Kappe, C Oliver

2012-02-01

Electric discharge phenomena in metal-solvent mixtures are investigated utilizing a high field density, sealed-vessel, single-mode 2.45 GHz microwave reactor with a built-in camera. Particular emphasis is placed on studying the discharges exhibited by different metals (Mg, Zn, Cu, Fe, Ni) of varying particle sizes and morphologies in organic solvents (e.g., benzene) at different electric field strengths. Discharge phenomena for diamagnetic and paramagnetic metals (Mg, Zn, Cu) depend strongly on the size of the used particles. With small particles, short-lived corona discharges are observed that do not lead to a complete breakdown. Under high microwave power conditions or with large particles, however, bright sparks and arcs are experienced, often accompanied by solvent decomposition and formation of considerable amounts of graphitized material. Small ferromagnetic Fe and Ni powders (discharges. Electric discharges were also observed when Cu metal or other conductive materials such as silicon carbide were exposed to the microwave field in the absence of a solvent in an argon or nitrogen atmosphere.

Investigating the solvent and temperature effects on the cyclohexadienyl radical in an ionic liquid

International Nuclear Information System (INIS)

Taylor, Becky; Cormier, P.J.; Lauzon, J.M.; Ghandi, Khashayar

2009-01-01

The cyclohexadienyl radical was studied in a novel green solvent; tetradecyl (trihexyl) phosphonium chloride ionic liquid (IL 101). Both the solvent effects and how the hyperfine coupling changes with respect to temperature have been examined and compared to literature. This was done through experimental muon techniques at the TRIUMF National Laboratory in Canada as well as through ab initio calculations. The ionic liquid solvent effects were found to be consistent with other solvents, when assuming ionic liquids to be a combination of ion pairs. In ionic liquid the hyperfine coupling constants of the proton and reduced muon decreased linearly with increasing temperature. The analysis showed that the majority of this relationship is due to a vibrational effect, although the solvent density plays a role too. The temperature effect on the entropy of the system was determined to be negligible. The temperature coefficient of the reduced muon hyperfine coupling was larger than that of the proton in IL 101 due to the effects of nearby ionic liquid molecules.

Investigating the solvent and temperature effects on the cyclohexadienyl radical in an ionic liquid

Energy Technology Data Exchange (ETDEWEB)

Taylor, Becky; Cormier, P.J.; Lauzon, J.M. [Department of Chemistry, Mount Allison University, Sackville, New Brunswick, E4L 1G3 (Canada); Ghandi, Khashayar, E-mail: kghandi@mta.c [Department of Chemistry, Mount Allison University, Sackville, New Brunswick, E4L 1G3 (Canada)

2009-04-15

The cyclohexadienyl radical was studied in a novel green solvent; tetradecyl (trihexyl) phosphonium chloride ionic liquid (IL 101). Both the solvent effects and how the hyperfine coupling changes with respect to temperature have been examined and compared to literature. This was done through experimental muon techniques at the TRIUMF National Laboratory in Canada as well as through ab initio calculations. The ionic liquid solvent effects were found to be consistent with other solvents, when assuming ionic liquids to be a combination of ion pairs. In ionic liquid the hyperfine coupling constants of the proton and reduced muon decreased linearly with increasing temperature. The analysis showed that the majority of this relationship is due to a vibrational effect, although the solvent density plays a role too. The temperature effect on the entropy of the system was determined to be negligible. The temperature coefficient of the reduced muon hyperfine coupling was larger than that of the proton in IL 101 due to the effects of nearby ionic liquid molecules.

Bacterial adhesion capacity on food service contact surfaces.

Science.gov (United States)

Fink, Rok; Okanovič, Denis; Dražič, Goran; Abram, Anže; Oder, Martina; Jevšnik, Mojca; Bohinc, Klemen

2017-06-01

The aim of this study was to analyse the adhesion of E. coli, P. aeruginosa and S. aureus on food contact materials, such as polyethylene terephthalate, silicone, aluminium, Teflon and glass. Surface roughness, streaming potential and contact angle were measured. Bacterial properties by contact angle and specific charge density were characterised. The bacterial adhesion analysis using staining method and scanning electron microscopy showed the lowest adhesion on smooth aluminium and hydrophobic Teflon for most of the bacteria. However, our study indicates that hydrophobic bacteria with high specific charge density attach to those surfaces more intensively. In food services, safety could be increased by selecting material with low adhesion to prevent cross contamination.

The simple solutions concept: a useful approach to estimate deviation from ideality in solvent extraction

International Nuclear Information System (INIS)

Sorel, C.; Pacary, V.

2010-01-01

The solvent extraction systems devoted to uranium purification from crude ore to spent fuel involve concentrated solutions in which deviation from ideality can not be neglected. The Simple Solution Concept based on the behaviour of isopiestic solutions has been applied to quantify the activity coefficients of metals and acids in the aqueous phase in equilibrium with the organic phase. This approach has been validated on various solvent extraction systems such as trialkylphosphates, malonamides or acidic extracting agents both on batch experiments and counter-current tests. Moreover, this concept has been successfully used to estimate the aqueous density which is useful to quantify the variation of volume and to assess critical parameters such as the number density of nuclides. (author)

A solvent/non-solvent system for achieving solution-processed multilayer organic light-emitting devices

Energy Technology Data Exchange (ETDEWEB)

Yu, Yue; Wu, Zhaoxin, E-mail: zhaoxinwu@mail.xjtu.edu.cn; He, Lin; Jiao, Bo; Hou, Xun

2015-08-31

We developed a solvent/non-solvent system to fabricate the multilayer organic light-emitting devices (OLEDs) based on poly(N-vinylcarbazole) (PVK) by solution-process. This solvent system consists of both the solvent and non-solvent of PVK, in which fluorescent small molecules could be fully dissolved and directly spin-coated on top of the PVK layer; it could effectively avoid the redissolution of PVK during the spin-coating process of small molecules emitting layer. In the further investigation of this system, we also demonstrated the three-component solvent system, and found out that the third component, a less volatile solvent of PVK, was crucial for preparing a smoother interface between PVK and emitting layer. Compared with OLEDs through the vacuum deposition, the devices fabricated by solution-process from the solvent/non-solvent system showed comparable efficiency, which indicate that the solvent/non-solvent system can be used as an alternative process to prepare the polymer and small molecule multilayer devices through all-solution-process. - Highlights: • We fabricate the multilayer OLEDs by solution-process using a novel system. • We develop a solvent/non-solvent system of polymer (PVK) to avoid redissolution. • Small molecules could be fully dissolved and directly spin-coated on PVK layer. • The devices fabricated by the system and vacuum deposition show comparable efficiency.

Natural deep eutectic solvents (NADES) as green solvents for carbon dioxide capture

Science.gov (United States)

Mulia, Kamarza; Putri, Sylvania; Krisanti, Elsa; Nasruddin

2017-03-01

This study was conducted to determine the effectiveness of Natural Deep Eutectic Solvent (NADES), consisting of choline chloride and a hydrogen bonding donor (HBD) compound, in terms of carbon dioxide absorption. Solubility of carbon dioxide in NADES was found to be influenced HBD compound used and choline chloride to HBD ratio, carbon dioxide pressure, and contact time. HBD and choline/HBD ratios used were 1,2-propanediol (1:2), glycerol (1:2), and malic acid (1:1). The carbon dioxide absorption measurement was conducted using an apparatus that utilizes the volumetric method. Absorption curves were obtained up to pressures of 30 bar, showing a linear relationship between the amount absorbed and the final pressure of carbon dioxide. The choline and 1,2-propanediol eutectic mixture absorbs the highest amount of carbon dioxide, approaching 0.1 mole-fraction at 3.0 MPa and 50°C. We found that NADES ability to absorb carbon dioxide correlates with its polarity as tested using Nile Red as a solvatochromic probe.

Brownian motion of a nano-colloidal particle: the role of the solvent.

Science.gov (United States)

Torres-Carbajal, Alexis; Herrera-Velarde, Salvador; Castañeda-Priego, Ramón

2015-07-15

Brownian motion is a feature of colloidal particles immersed in a liquid-like environment. Usually, it can be described by means of the generalised Langevin equation (GLE) within the framework of the Mori theory. In principle, all quantities that appear in the GLE can be calculated from the molecular information of the whole system, i.e., colloids and solvent molecules. In this work, by means of extensive Molecular Dynamics simulations, we study the effects of the microscopic details and the thermodynamic state of the solvent on the movement of a single nano-colloid. In particular, we consider a two-dimensional model system in which the mass and size of the colloid are two and one orders of magnitude, respectively, larger than the ones associated with the solvent molecules. The latter ones interact via a Lennard-Jones-type potential to tune the nature of the solvent, i.e., it can be either repulsive or attractive. We choose the linear momentum of the Brownian particle as the observable of interest in order to fully describe the Brownian motion within the Mori framework. We particularly focus on the colloid diffusion at different solvent densities and two temperature regimes: high and low (near the critical point) temperatures. To reach our goal, we have rewritten the GLE as a second kind Volterra integral in order to compute the memory kernel in real space. With this kernel, we evaluate the momentum-fluctuating force correlation function, which is of particular relevance since it allows us to establish when the stationarity condition has been reached. Our findings show that even at high temperatures, the details of the attractive interaction potential among solvent molecules induce important changes in the colloid dynamics. Additionally, near the critical point, the dynamical scenario becomes more complex; all the correlation functions decay slowly in an extended time window, however, the memory kernel seems to be only a function of the solvent density. Thus, the

Anti-Solvent Crystallization Strategies for Highly Efficient Perovskite Solar Cells

Directory of Open Access Journals (Sweden)

Maria Konstantakou

2017-09-01

Full Text Available Solution-processed organic-inorganic halide perovskites are currently established as the hottest area of interest in the world of photovoltaics, ensuring low manufacturing cost and high conversion efficiencies. Even though various fabrication/deposition approaches and device architectures have been tested, researchers quickly realized that the key for the excellent solar cell operation was the quality of the crystallization of the perovskite film, employed to assure efficient photogeneration of carriers, charge separation and transport of the separated carriers at the contacts. One of the most typical methods in chemistry to crystallize a material is anti-solvent precipitation. Indeed, this classical precipitation method worked really well for the growth of single crystals of perovskite. Fortunately, the method was also effective for the preparation of perovskite films by adopting an anti-solvent dripping technique during spin-coating the perovskite precursor solution on the substrate. With this, polycrystalline perovskite films with pure and stable crystal phases accompanied with excellent surface coverage were prepared, leading to highly reproducible efficiencies close to 22%. In this review, we discuss recent results on highly efficient solar cells, obtained by the anti-solvent dripping method, always in the presence of Lewis base adducts of lead(II iodide. We present all the anti-solvents that can be used and what is the impact of them on device efficiencies. Finally, we analyze the critical challenges that currently limit the efficacy/reproducibility of this crystallization method and propose prospects for future directions.

Apparatus and methods for regeneration of precipitating solvent

Science.gov (United States)

Liu, Guohai; Vimalchand, Pannalal; Peng, Wan Wang; Bonsu, Alexander

2015-08-25

A regenerator that can handle rich loaded chemical solvent containing precipitated absorption reaction products is disclosed. The invention is particularly suitable for separating CO.sub.2 from large gas streams that are typical of power plant processes. The internally circulating liquid stream in the regenerator (ICLS regenerator) rapidly heats-up the in-coming rich solvent stream in a downcomer standpipe as well as decreases the overall concentration of CO.sub.2 in the mixed stream. Both these actions lead to dissolution of precipitates. Any remaining precipitate further dissolves as heat is transferred to the mixed solution with an inverted bayonet tube heat exchanger in the riser portion of the regenerator. The evolving CO.sub.2 bubbles in the riser portion of the regenerator lead to substantial gas hold-up and the large density difference between the solutions in the downcomer standpipe and riser portions promotes internal circulation of the liquid stream in the regenerator. As minor amounts of solvent components present in the exit gas stream are condensed and returned back to the regenerator, pure CO.sub.2 gas stream exits the disclosed regenerator and condenser system.

Detailed solvent, structural, quantum chemical study and antimicrobial activity of isatin Schiff base

Science.gov (United States)

Brkić, Dominik R.; Božić, Aleksandra R.; Marinković, Aleksandar D.; Milčić, Miloš K.; Prlainović, Nevena Ž.; Assaleh, Fathi H.; Cvijetić, Ilija N.; Nikolić, Jasmina B.; Drmanić, Saša Ž.

2018-05-01

The ratios of E/Z isomers of sixteen synthesized 1,3-dihydro-3-(substituted phenylimino)-2H-indol-2-one were studied using experimental and theoretical methodology. Linear solvation energy relationships (LSER) rationalized solvent influence of the solvent-solute interactions on the UV-Vis absorption maxima shifts (νmax) of both geometrical isomers using the Kamlet-Taft equation. Linear free energy relationships (LFER) in the form of single substituent parameter equation (SSP) was used to analyze substituent effect on pKa, NMR chemical shifts and νmax values. Electron charge density was obtained by the use of Quantum Theory of Atoms in Molecules, i.e. Bader's analysis. The substituent and solvent effect on intramolecular charge transfer (ICT) were interpreted with the aid of time-dependent density functional (TD-DFT) method. Additionally, the results of TD-DFT calculations quantified the efficiency of ICT from the calculated charge-transfer distance (DCT) and amount of transferred charge (QCT). The antimicrobial activity was evaluated using broth microdilution method. 3D QSAR modeling was used to demonstrate the influence of substituents effect as well as molecule geometry on antimicrobial activity.

Occupational Contact Dermatitis in Mechanics and Repairers Referred for Patch Testing: Retrospective Analysis From the North American Contact Dermatitis Group 1998-2014.

Science.gov (United States)

Warshaw, Erin M; Hagen, Solveig L; Sasseville, Denis; Maibach, Howard I; DeKoven, Joel G; Belsito, Donald V; Fowler, Joseph F; Zug, Kathryn A; Taylor, James S; Mathias, C G Toby; Fransway, Anthony F; DeLeo, Vincent A; Marks, James G; Pratt, Melanie D; Zirwas, Matthew J; Storrs, Frances J

Contact dermatoses are common in mechanic and repair occupations. This study aimed to (1) estimate the prevalence of occupationally related contact dermatitis among mechanics/repairers patch tested from 1998 to 2014 by the North American Contact Dermatitis Group, (2) characterize responsible allergens and irritants, and their sources, and (3) compare results among 3 occupational subgroups (mechanics, electrical/electronic, and other). A cross-sectional analysis of patients patch tested by the North American Contact Dermatitis Group between 1998 and 2014. Of 38,784 patients patch tested, 691 (1.8%) were mechanics/repairers. Male sex (93.5%) and hand involvement (59.5%) were common overall. Occupationally related skin disease was more prevalent among vehicle and mobile equipment mechanics/repairers (52.7%) and other mechanics/repairers (41.4%) than electrical/electronic equipment mechanics/repairers (21.3%). Overall, carba mix, thiuram mix, and methylchloroisothiazolone/methylisothiazolone were the most common occupation-related clinically relevant allergens. Gloves, automotive vehicles, solvents, oils, lubricants, and fuels were the most common sources of responsible allergens. Common occupationally related allergens included rubber accelerators and the preservative methylchloroisothiazolone/methylisothiazolone.

Single-stage micro-scale solvent extraction in parallel microbore tubes using MDIMJ

International Nuclear Information System (INIS)

Darekar, Mayur; Singh, K.K.; Joshi, J.M.; Mukhopadhyay, S.; Shenoy, K.T.

2016-01-01

Single-stage micro-scale solvent extraction of U(VI) from simulated lean streams is explored using micro-scale contactor comprising of a MDIMJ (Monoblock Distributor with Integrated Microfluidic Junction) and PTFE microbore tubes. 30% (v/v) TBP in dodecane has been used as the extracting phase. The objective of the study is to demonstrate numbering up approach for scale-up of micro-scale extraction using indigenously conceptualized and fabricated MDIMJ. First the performance of MIDIMJ for equal flow distribution is tested. Then the effects of inlet flow rate and O/A ratio on stage efficiency and percentage extraction are studied. The experiments show that it is easy to scale-up single-stage micro-scale solvent extraction by using MDIMJ for numbering up approach. Maximum capacity tested is 4.8 LPH. With O/A = 2/1, more than 90% extraction is achieved in a very short contact time of less than 3s. The study thus demonstrates possibility of process intensification and easy scale-up of micro-scale solvent extraction

Influence of polar solvents on photovoltaic performance of Monascusred dye-sensitized solar cell

Science.gov (United States)

Lee, Jae Wook; Kim, Tae Young; Ko, Hyun Seok; Han, Shin; Lee, Suk-Ho; Park, Kyung Hee

Dye-sensitized solar cells (DSSCs) were assembled using natural dyes extracted from Monascus red pigment as a sensitizer. In this work, we studied the adsorption characteristics for harvesting sunlight and the electrochemical behavior for electron transfer in Monascus red DSSC using different solvents. The effect of polar aprotic and protic solvents including water, ethanol, and dimethylsulfoxide (DMSO) used in the sensitization process was investigated for the improvement in conversion efficiency of a cell. As for the Monascus red dye-sensitized electrode in DMSO solvent, the solar cell yields a short-circuit current density (Jsc) of 1.23 mA/cm2, a photovoltage (Voc) of 0.75 V, and a fill factor of 0.72, corresponding to an energy conversion efficiency (η) of 0.66%.

Superinsulating Polyisocyanate Based Aerogels: A Targeted Search for the Optimum Solvent System.

Science.gov (United States)

Zhu, Zhiyuan; Snellings, Geert M B F; Koebel, Matthias M; Malfait, Wim J

2017-05-31

Polyisocyanate based aerogels combine ultralow thermal conductivities with better mechanical properties than silica aerogel, but these properties critically depend on the nature of the gelation solvent, perhaps more so than on any other parameter. Here, we present a systematic study of the relationship between the polyurethane-polyisocyanurate (PUR-PIR) aerogel microstructure, surface area, thermal conductivity, and density and the gelation solvent's Hansen solubility parameters for an industrially relevant PUR-PIR rigid foam formulation. We first investigated aerogels prepared in acetone-dimethyl sulfoxide (DMSO) blends and observed a minimum in thermal conductivity (λ) and maximum in specific surface area for an acetone:DMSO ratio of 85:15 v/v. We then prepared PUR-PIR aerogels in 32 different solvent blends, divided into three series with δ Dispersion , δ Polarity , and δ H-bonding fixed at 15.94, 11.30, and 7.48 MPa 1/2 , respectively, corresponding to the optimum parameters for the acetone:DMSO series. The aerogel properties display distinct dependencies on the various solubility parameters: aerogels with low thermal conductivity can be synthesized in solvents with a high δ H-bonding parameter (above 7.2) and δ Dispersion around 16.3 MPa 1/2 . In contrast, the δ Polarity parameter is of lesser importance. Our study highlights the importance of the gelation solvent, clarifies the influence of the different solvent properties, and provides a methodology for a targeted search across the solvent chemical space based on the Hansen solubility parameters.

Big city, small world: density, contact rates, and transmission of dengue across Pakistan.

Science.gov (United States)

Kraemer, M U G; Perkins, T A; Cummings, D A T; Zakar, R; Hay, S I; Smith, D L; Reiner, R C

2015-10-06

Macroscopic descriptions of populations commonly assume that encounters between individuals are well mixed; i.e. each individual has an equal chance of coming into contact with any other individual. Relaxing this assumption can be challenging though, due to the difficulty of acquiring detailed knowledge about the non-random nature of encounters. Here, we fitted a mathematical model of dengue virus transmission to spatial time-series data from Pakistan and compared maximum-likelihood estimates of 'mixing parameters' when disaggregating data across an urban-rural gradient. We show that dynamics across this gradient are subject not only to differing transmission intensities but also to differing strengths of nonlinearity due to differences in mixing. Accounting for differences in mobility by incorporating two fine-scale, density-dependent covariate layers eliminates differences in mixing but results in a doubling of the estimated transmission potential of the large urban district of Lahore. We furthermore show that neglecting spatial variation in mixing can lead to substantial underestimates of the level of effort needed to control a pathogen with vaccines or other interventions. We complement this analysis with estimates of the relationships between dengue transmission intensity and other putative environmental drivers thereof. © 2015 The Authors.

Analysis of solvent extracts from coal liquefaction in a flowing solvent reactor

Energy Technology Data Exchange (ETDEWEB)

Li, Wen-Ying; Feng, Jie; Xie, Ke-Chang [Key Laboratory of Coal Science and Technology, Taiyuan University of Technology, Ministry of Education and Shanxi Province, No. 79 Yingze West Street, Taiyuan 030024 (China); Kandiyoti, R. [Department of Chemical Engineering and Chemical Technology, Imperial College, University of London, London SW7 2BY (United Kingdom)

2004-10-15

Point of Ayr coal has been extracted using three solvents, tetralin, quinoline and 1-methyl-2-pyrrolidinone (NMP) at two temperatures 350 and 450 C, corresponding approximately to before and after the onset of massive covalent bond scission by pyrolysis. The three solvents differ in solvent power and the ability to donate hydrogen atoms to stabilise free radicals produced by pyrolysis of the coal. The extracts were prepared in a flowing solvent reactor to minimise secondary thermal degradation of the primary extracts. Analysis of the pentane-insoluble fractions of the extracts was achieved by size exclusion chromatography, UV-fluorescence spectroscopy in NMP solvent and probe mass. With increasing extraction temperature, the ratio of the amount having big molecular weight to that having small molecular weight in tetralin extracts was increased; the tetralin extract yield increased from 12.8% to 75.9%; in quinoline, increasing extraction temperature did not have an effect on the molecular weight of products but there was a big increase in extract yield. The extracts in NMP showed the enhanced solvent extraction power at both temperatures, with a shift in the ratio of larger molecules to smaller molecules with increasing extraction temperature and with the highest conversion of Point of Ayr coal among these three solvents at both temperatures. Solvent adducts were detected in the tetralin and quinoline extracts by probe mass spectrometry; solvent products were formed from NMP at both temperatures.

Automated calibration of TECAN genesis liquid handling workstation utilizing an online balance and density meter.

Science.gov (United States)

Xie, Iris H; Wang, Michael H; Carpenter, Richard; Wu, Henry Y

2004-02-01

With robotics widely used in bioanalytical assays, accurate system performance is essential to ensure the quality and productivity of the robotics. In our lab, an automated calibration procedure has been developed to evaluate the precision and accuracy of the TECAN (Research Triangle Park, NC, U.S.A.) Genesis liquid handling system in a bioanalytical laboratory setting. The calibrations were performed by transferring and weighing the solvents automatically on a microbalance controlled by a Gemini program. From the data acquired, calibration reports were generated using a template. The novel aspect of this approach is the use of an on-line balance and a density meter, both of which combine to make the calibration process simple, efficient, and precise. For quantitative bioanalysis, a variety of solvents, including methanol, water, mixed solvents, and plasma, are typically used to prepare standards and unknown samples. Density information is usually unknown for the mixed solvents, and the density of plasma can vary from species to species. However, with the use of a universal density meter, the density could be obtained in seconds. The issue of solvent evaporation during the calibration process was also addressed. Calibration curves were set up for various liquid classes. Pipetting volumes ranged from 10 microL to 900 microL. Precision and accuracy results obtained from the semiannual performance evaluations showed this procedure to be reliable and user-friendly. Using the automated calibration procedure, the calibration and performance evaluation of the robotic system is considerably more efficient, and the incidence of unacceptable precision and accuracy is greatly reduced.

Friction of N-bead macromolecules in solution: Effects of the bead-solvent interaction

International Nuclear Information System (INIS)

Uvarov, Alexander; Fritzsche, Stephan

2006-01-01

The role of the bead-solvent interaction has been studied for its influence on the dynamics of an N-bead macromolecule which is immersed into a solution. Using a Fokker-Planck equation for the phase-space distribution function of the macromolecule, we show that all the effects of the solution can be treated entirely in terms of the friction tensors which are assigned to each pair of interacting beads in the chain. For the high-density as well as for the critical solvent, the properties of these tensors are discussed in detail and are calculated by using several (realistic) choices of the bead-solvent potential. From the friction tensors, moreover, an expression for the center-of-mass friction coefficient of a (N-bead) chain macromolecule is derived. Numerical data for this coefficient for 'truncated' Lennard-Jones bead-solvent potential are compared with results from molecular dynamic simulations and from the phenomenological theoretical data as found in the literature

Transformation of eutectic emulsion to nanosuspension fabricating with solvent evaporation and ultrasonication technique

Science.gov (United States)

Phaechamud, Thawatchai; Tuntarawongsa, Sarun

2016-01-01

Eutectic solvent can solubilize high amount of some therapeutic compounds. Volatile eutectic solvent is interesting to be used as solvent in the preparation of nanosuspension with emulsion solvent evaporation technique. The mechanism of transformation from the eutectic emulsion to nanosuspension was investigated in this study. The 30% w/w ibuprofen eutectic solution was used as the internal phase, and the external phase is composed of Tween 80 as emulsifier. Ibuprofen nanosuspension was prepared by eutectic emulsion solvent evaporating method followed with ultrasonication. During evaporation process, the ibuprofen concentration in emulsion droplets was increased leading to a drug supersaturation but did not immediately recrystallize because of low glass transition temperature (Tg) of ibuprofen. The contact angle of the internal phase on ibuprofen was apparently lower than that of the external phase at all times of evaporation, indicating that the ibuprofen crystals were preferentially wetted by the internal phase than the external phase. From calculated dewetting value ibuprofen crystallization occurred in the droplet. Crystallization of the drug was initiated with external mechanical force, and the particle size of the drug was larger due to Ostwald ripening. Cavitation force from ultrasonication minimized the ibuprofen crystals to the nanoscale. Particle size and zeta potential of formulated ibuprofen nanosuspension were 330.87±51.49 nm and −31.1±1.6 mV, respectively, and exhibited a fast dissolution. Therefore, the combination of eutectic emulsion solvent evaporation method with ultrasonication was favorable for fabricating an ibuprofen nanosuspension, and the transformation mechanism was attained successfully. PMID:27366064

Applications of contact predictions to structural biology

Directory of Open Access Journals (Sweden)

Felix Simkovic

2017-05-01

Full Text Available Evolutionary pressure on residue interactions, intramolecular or intermolecular, that are important for protein structure or function can lead to covariance between the two positions. Recent methodological advances allow much more accurate contact predictions to be derived from this evolutionary covariance signal. The practical application of contact predictions has largely been confined to structural bioinformatics, yet, as this work seeks to demonstrate, the data can be of enormous value to the structural biologist working in X-ray crystallography, cryo-EM or NMR. Integrative structural bioinformatics packages such as Rosetta can already exploit contact predictions in a variety of ways. The contribution of contact predictions begins at construct design, where structural domains may need to be expressed separately and contact predictions can help to predict domain limits. Structure solution by molecular replacement (MR benefits from contact predictions in diverse ways: in difficult cases, more accurate search models can be constructed using ab initio modelling when predictions are available, while intermolecular contact predictions can allow the construction of larger, oligomeric search models. Furthermore, MR using supersecondary motifs or large-scale screens against the PDB can exploit information, such as the parallel or antiparallel nature of any β-strand pairing in the target, that can be inferred from contact predictions. Contact information will be particularly valuable in the determination of lower resolution structures by helping to assign sequence register. In large complexes, contact information may allow the identity of a protein responsible for a certain region of density to be determined and then assist in the orientation of an available model within that density. In NMR, predicted contacts can provide long-range information to extend the upper size limit of the technique in a manner analogous but complementary to experimental

An efficient scheme for a phase field model for the moving contact line problem with variable density and viscosity

KAUST Repository

Gao, Min

2014-09-01

In this paper, we develop an efficient numerical method for the two phase moving contact line problem with variable density, viscosity, and slip length. The physical model is based on a phase field approach, which consists of a coupled system of the Cahn-Hilliard and Navier-Stokes equations with the generalized Navier boundary condition [1,2,5]. To overcome the difficulties due to large density and viscosity ratio, the Navier-Stokes equations are solved by a splitting method based on a pressure Poisson equation [11], while the Cahn-Hilliard equation is solved by a convex splitting method. We show that the method is stable under certain conditions. The linearized schemes are easy to implement and introduce only mild CFL time constraint. Numerical tests are carried out to verify the accuracy, stability and efficiency of the schemes. The method allows us to simulate the interface problems with extremely small interface thickness. Three dimensional simulations are included to validate the efficiency of the method. © 2014 Elsevier Inc.

An efficient scheme for a phase field model for the moving contact line problem with variable density and viscosity

KAUST Repository

Gao, Min; Wang, Xiao-Ping

2014-01-01

In this paper, we develop an efficient numerical method for the two phase moving contact line problem with variable density, viscosity, and slip length. The physical model is based on a phase field approach, which consists of a coupled system of the Cahn-Hilliard and Navier-Stokes equations with the generalized Navier boundary condition [1,2,5]. To overcome the difficulties due to large density and viscosity ratio, the Navier-Stokes equations are solved by a splitting method based on a pressure Poisson equation [11], while the Cahn-Hilliard equation is solved by a convex splitting method. We show that the method is stable under certain conditions. The linearized schemes are easy to implement and introduce only mild CFL time constraint. Numerical tests are carried out to verify the accuracy, stability and efficiency of the schemes. The method allows us to simulate the interface problems with extremely small interface thickness. Three dimensional simulations are included to validate the efficiency of the method. © 2014 Elsevier Inc.

The Solvent Selection framework: solvents for organic synthesis, separation processes and ionic-organic synthesis

DEFF Research Database (Denmark)

Mitrofanov, Igor; Sansonetti, Sascha; Abildskov, Jens

2012-01-01

This paper presents a systematic integrated framework for solvent selection and solvent design. The framework is divided into several modules, which can tackle specific problems in various solvent-based applications. In particular, three modules corresponding to the following solvent selection pr...

Occupational contact dermatitis caused by D-limonene.

Science.gov (United States)

Pesonen, Maria; Suomela, Sari; Kuuliala, Outi; Henriks-Eckerman, Maj-Len; Aalto-Korte, Kristiina

2014-11-01

Limonene is widely used as a fragrance substance and solvent in cleansing products. Oxidized limonene is a frequent contact allergen among consumers of cosmetics, personal care products, and scented household cleaning products. Less is known about the sources of occupational exposure and occupational contact dermatitis caused by limonene. To report 14 patients with occupational contact allergy to limonene. The patients were examined in 2008-2013. An in-house preparation of oxidized limonene was patch tested as 3% and 5% in petrolatum from 2008 to August 2010, and after this as 3%, 1% and 0.3% pet. From 2012 onwards, a commercial test substance of limonene hydroperoxides was also used. We assessed the patients' occupational and domestic exposure to limonene. Occupational limonene allergy was observed in workers who used limonene-containing machine-cleaning detergents and hand cleansers, and in workers who used limonene-containing surface cleaners and dishwashing liquids similar to those used by consumers. In 3 cases, the occupational limonene allergy resulted from work-related use of limonene-containing, leave-on cosmetic products. Limonene is a frequent occupational sensitizer in hand cleansers and cleaning products. Occupational limonene contact allergy may also be caused by exposure to cosmetic products scented with limonene. © 2014 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Solvent effects in the synergistic solvent extraction of Co2+

International Nuclear Information System (INIS)

Kandil, A.T.; Ramadan, A.

1979-01-01

The extraction of Co 2+ from a 0.1M ionic strength aqueous phase (Na + , CH 3 COOH) of pH = 5.1 was studied using thenoyltrifluoroacetone, HTTA, in eight different solvents and HTTA + trioctylphosphine oxide, TOPO, in the same solvents. A comparison of the effect of solvent dielectric constant on the equilibrium constant shows a synergism as a result of the increased hydrophobic character imparted to the metal complex due to the formation of the TOPO adduct. (author)

Contact enhancement of locomotion in spreading cell colonies

Science.gov (United States)

D'Alessandro, Joseph; Solon, Alexandre P.; Hayakawa, Yoshinori; Anjard, Christophe; Detcheverry, François; Rieu, Jean-Paul; Rivière, Charlotte

2017-10-01

The dispersal of cells from an initially constrained location is a crucial aspect of many physiological phenomena, ranging from morphogenesis to tumour spreading. In such processes, cell-cell interactions may deeply alter the motion of single cells, and in turn the collective dynamics. While contact phenomena like contact inhibition of locomotion are known to come into play at high densities, here we focus on the little explored case of non-cohesive cells at moderate densities. We fully characterize the spreading of micropatterned colonies of Dictyostelium discoideum cells from the complete set of individual trajectories. From data analysis and simulation of an elementary model, we demonstrate that contact interactions act to speed up the early population spreading by promoting individual cells to a state of higher persistence, which constitutes an as-yet unreported contact enhancement of locomotion. Our findings also suggest that the current modelling paradigm of memoryless active particles may need to be extended to account for the history-dependent internal state of motile cells.

SOLVENT FIRE BY-PRODUCTS

Energy Technology Data Exchange (ETDEWEB)

Walker, D; Samuel Fink, S

2006-05-22

Southwest Research Institute (SwRI) conducted a burn test of the Caustic-Side Solvent Extraction (CSSX) solvent to determine the combustion products. The testing showed hydrogen fluoride gas is not a combustion product from a solvent fire when up to 70% of the solvent is consumed. The absence of HF in the combustion gases may reflect concentration of the modifier containing the fluoride groups in the unburned portion. SwRI reported results for other gases (CO, HCN, NOx, formaldehyde, and hydrocarbons). The results, with other supporting information, can be used for evaluating the consequences of a facility fire involving the CSSX solvent inventory.

An overview of industrial solvent use or is there life after chlorinated solvents?

International Nuclear Information System (INIS)

Green, B.

1991-01-01

Everyone using industrial chemicals has been affected by the fire- storm of new regulations governing solvent use. How will companies currently using hazardous solvents prepare for the changes ahead? What will the impact be on commonly used industrial solvents? What effect are environmental pressures having on solvent use and disposal? Are the responsible individuals in your company up-to-date on phase-out schedules? This paper is written for an audience of compliance coordinators, consultants, production engineers and corporate management. In it, the either addresses the above questions and discusses the specific products affected. The author reviews currently available alternatives to chlorinated and hazardous solvents and introduces a simple system for rating alternatives. The program also includes a discussion of solvent minimization programs and worker reeducation

PC-SAFT modeling of CO2 solubilities in hydrophobic deep eutectic solvents

NARCIS (Netherlands)

Dietz, C.H.J.T.; van Osch, D.J.G.P.; Kroon, M.C.; Sadowski, G.; van Sint Annaland, M.; Gallucci, F.; Zubeir, L.F.; Held, C.

2017-01-01

The PC-SAFT 'pseudo-pure' approach was used for the modeling of CO2 solubilities in various hydrophobic deep eutectic solvents (DESs) for the first time. Only liquid density data were used to obtain the segment number, the temperature-independent segment diameter and the dispersion-energy parameter,

Investigations on the role of mixed-solvent for improved efficiency in perovskite solar cell

Science.gov (United States)

Singh, Ranbir; Suranagi, Sanjaykumar R.; Kumar, Manish; Shukla, Vivek Kumar

2017-12-01

The morphology of the spin-coated photoactive layer is one of the major factors affecting the performance of perovskite solar cells. In this work, we have employed a mixed-solvent strategy to obtain a high quality MAPbI3 (MA = CH3NH3) perovskite film, without pinholes and reduced grain boundaries. Perovskite films formed with single and mixed-solvents are systematically characterized for their optical, structural, and morphological properties using UV-vis absorption, photoluminescence (PL), X-ray diffraction (XRD), atomic force microscopy (AFM), and scanning electron microscopy (SEM) tools. The power conversion efficiency (PCE) of the devices fabricated using the mixed-solvent showed better performance than the devices made using the single solvent. The best-optimized mixed-solvent perovskite film exhibited a PCE of 15.2% with uniform film coverage on the substrate, better charge generation, and a high hole mobility of 1.16 × 10-4cm2/V s. The disparities in photovoltaic properties have been analyzed with the intensity dependent current density-voltage (J-V), transient photovoltage (TPV), and relationship between photocurrent (Jph) and effective voltage (Veff).

Using GC-FID to Quantify the Removal of 4-sec-Butylphenol from NGS Solvent by NaOH

Energy Technology Data Exchange (ETDEWEB)

Sloop, Jr., Frederick V. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Moyer, Bruce A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2014-12-01

A caustic wash of the solvent used in the Next-Generation Caustic-Side Solvent Extraction (NG-CSSX) process was found to remove the modifier breakdown product 4-sec-butylphenol (SBP) with varying efficiency depending on the aqueous NaOH concentration. Recent efforts at ORNL have aimed at characterizing the flowsheet chemistry and reducing the technical uncertainties of the NG-CSSX process. One technical uncertainty has been the efficacy of caustic washing of the solvent for the removal of lipophilic anions, in particular, the efficient removal of SBP, an important degradation product of the solvent modifier, Cs-7SB. In order to make this determination, it was necessary to develop a sensitive and reliable analytical technique for the detection and quantitation of SBP. This report recounts the development of a GC-FID-based (Gas Chromatography Flame Ionization Detection) technique for analyzing SBP and the utilization of the technique to subsequently confirm the ability of the caustic wash to efficiently remove SBP from the Next Generation Solvent (NGS) used in NG-CSSX. In particular, the developed technique was used to monitor the amount of SBP removed from a simple solvent and the full NGS by contact with sodium hydroxide wash solutions over a range of concentrations. The results show that caustic washing removes SBP with effectively the same efficiency as it did in the original Caustic-Side Solvent Extraction (CSSX) process.

Carbon Nanotube Dispersion in Solvents and Polymer Solutions: Mechanisms, Assembly, and Preferences.

Science.gov (United States)

Pramanik, Chandrani; Gissinger, Jacob R; Kumar, Satish; Heinz, Hendrik

2017-12-26

Debundling and dispersion of carbon nanotubes (CNTs) in polymer solutions play a major role in the preparation of carbon nanofibers due to early effects on interfacial ordering and mechanical properties. A roadblock toward ultrastrong fibers is the difficulty to achieve homogeneous dispersions of CNTs in polyacrylonitrile (PAN) and poly(methyl methacrylate) (PMMA) precursor solutions in solvents such as dimethyl sulfoxide (DMSO), N,N-dimethylacetamide (DMAc), and N,N-dimethylformamide (DMF). In this contribution, molecular dynamics simulations with accurate interatomic potentials for graphitic materials that include virtual π electrons are reported to analyze the interaction of pristine single wall CNTs with the solvents and polymer solutions at 25 °C. The results explain the barriers toward dispersion of SWCNTs and quantify CNT-solvent, polymer-solvent, as well as CNT-polymer interactions in atomic detail. Debundling of CNTs is overall endothermic and unfavorable with dispersion energies of +20 to +30 mJ/m 2 in the pure solvents, + 20 to +40 mJ/m 2 in PAN solutions, and +20 to +60 mJ/m 2 in PMMA solutions. Differences arise due to molecular geometry, polar, van der Waals, and CH-π interactions. Among the pure solvents, DMF restricts CNT dispersion less due to the planar geometry and stronger van der Waals interactions. PAN and PMMA interact favorably with the pure solvents with dissolution energies of -0.7 to -1.1 kcal per mole monomer and -1.5 to -2.2 kcal per mole monomer, respectively. Adsorption of PMMA onto CNTs is stronger than that of PAN in all solvents as the molecular geometry enables more van der Waals contacts between alkyl groups and the CNT surface. Polar side groups in both polymers prefer interactions with the polar solvents. Higher polymer concentrations in solution lead to polymer aggregation via alkyl groups and reduce adsorption onto CNTs. PAN and PMMA solutions in DMSO and dilute solutions in DMF support CNT dispersion more than other

Influence of polar solvents on photovoltaic performance of Monascusred dye-sensitized solar cell.

Science.gov (United States)

Lee, Jae Wook; Kim, Tae Young; Ko, Hyun Seok; Han, Shin; Lee, Suk-Ho; Park, Kyung Hee

2014-05-21

Dye-sensitized solar cells (DSSCs) were assembled using natural dyes extracted from Monascus red pigment as a sensitizer. In this work, we studied the adsorption characteristics for harvesting sunlight and the electrochemical behavior for electron transfer in Monascus red DSSC using different solvents. The effect of polar aprotic and protic solvents including water, ethanol, and dimethylsulfoxide (DMSO) used in the sensitization process was investigated for the improvement in conversion efficiency of a cell. As for the Monascus red dye-sensitized electrode in DMSO solvent, the solar cell yields a short-circuit current density (Jsc) of 1.23mA/cm(2), a photovoltage (Voc) of 0.75V, and a fill factor of 0.72, corresponding to an energy conversion efficiency (η) of 0.66%. Copyright © 2014 Elsevier B.V. All rights reserved.

Transformation of eutectic emulsion to nanosuspension fabricating with solvent evaporation and ultrasonication technique

Directory of Open Access Journals (Sweden)

Phaechamud T

2016-06-01

Full Text Available Thawatchai Phaechamud,1 Sarun Tuntarawongsa2 1Department of Pharmaceutical Technology, 2Pharmaceutical Intelligence Unit Prachote Plengwittaya, Faculty of Pharmacy, Silpakorn University, Nakhon Pathom, Thailand Abstract: Eutectic solvent can solubilize high amount of some therapeutic compounds. Volatile eutectic solvent is interesting to be used as solvent in the preparation of nanosuspension with emulsion solvent evaporation technique. The mechanism of transformation from the eutectic emulsion to nanosuspension was investigated in this study. The 30% w/w ibuprofen eutectic solution was used as the internal phase, and the external phase is composed of Tween 80 as emulsifier. Ibuprofen nanosuspension was prepared by eutectic emulsion solvent evaporating method followed with ultrasonication. During evaporation process, the ibuprofen concentration in emulsion droplets was increased leading to a drug supersaturation but did not immediately recrystallize because of low glass transition temperature (Tg of ibuprofen. The contact angle of the internal phase on ibuprofen was apparently lower than that of the external phase at all times of evaporation, indicating that the ibuprofen crystals were preferentially wetted by the internal phase than the external phase. From calculated dewetting value ibuprofen crystallization occurred in the droplet. Crystallization of the drug was initiated with external mechanical force, and the particle size of the drug was larger due to Ostwald ripening. Cavitation force from ultrasonication minimized the ibuprofen crystals to the nanoscale. Particle size and zeta potential of formulated ibuprofen nanosuspension were 330.87±51.49 nm and -31.1±1.6 mV, respectively, and exhibited a fast dissolution. Therefore, the combination of eutectic emulsion solvent evaporation method with ultrasonication was favorable for fabricating an ibuprofen nanosuspension, and the transformation mechanism was attained successfully. Keywords

Solvent - solute interaction

International Nuclear Information System (INIS)

Urbanczyk, A.; Kalinowski, M.K.

1983-01-01

The electronic absorption spectrum of vanadyl acetylacetonate has been studied in 15 organic solvents. It has been found that wavenumbers and molar absorptivities of the long-wavelength bands (d-d transitions) can be well described by a complementary Lewis acid-base model including Gutmann's donor number [Gutmann V., Wychera E., Inorg. Nucl. Chem. Letters 2, 257 (1966)] and acceptor number [Mayer U., Gutmann V., Gerger W., Monatsh. Chem. 106, 1235 (1975)] of a solvent. This model describes also the solvent effect of the hyperfine splitting constant, Asub(iso)( 51 V), from e.s.r. spectra of VOacac 2 . These observations are discussed in terms of the donor-acceptor concept for solvent-solute interactions. (Author)

Charge properties and bacterial contact-killing of hyperbranched polyurea-polyethyleneimine coatings with various degrees of alkylation

International Nuclear Information System (INIS)

Roest, Steven; Mei, Henny C. van der; Loontjens, Ton J.A.; Busscher, Henk J.

2015-01-01

Highlights: • Cationic charge density does not reflect bacterial contact-killing by QUAT coatings. • Charge carrier and density reflect bacterial killing by QUAT coatings. • Fluorescein staining cannot distinguish charge carriers in cationic coatings. • Charge carrier and density of QUAT coatings are reflected in the N401.3 eV XPS peak. • The at.% N401.3 eV should be more than 0.45% for effective bacterial contact-killing. - Abstract: Coatings of immobilized-quaternary-ammonium-ions (QUAT) uniquely kill adhering bacteria upon contact. QUAT-coatings require a minimal cationic-charge surface density for effective contact-killing of adhering bacteria of around 10 14 cm −2 . Quaternization of nitrogen is generally achieved through alkylation. Here, we investigate the contribution of additional alkylation with methyl-iodide to the cationic-charge density of hexyl-bromide alkylated, hyperbranched polyurea-polyethyleneimine coatings measuring charge density with fluorescein staining. X-ray-photoelectron-spectroscopy was used to determine the at.% alkylated-nitrogen. Also streaming potentials, water contact-angles and bacterial contact-killing were measured. Cationic-charge density increased with methyl-iodide alkylation times up to 18 h, accompanied by an increase in the at.% alkylated-nitrogen. Zeta-potentials became more negative upon alkylation as a result of shielding of cationiccharges by hydrophobic alkyl-chains. Contact-killing of Gram-positive Staphylococci only occurred when the cationic-charge density exceeded 10 16 cm −2 and was carried by alkylated-nitrogen (electron-binding energy 401.3 eV). Gram-negative Escherichia coli was not killed upon contact with the coatings. There with this study reveals that cationic-charge density is neither appropriate nor sufficient to determine the ability of QUAT-coatings to kill adhering bacteria. Alternatively, the at.% of alkylated-nitrogen at 401.3 eV is proposed, as it reflects both cationic-charge and its

Charge properties and bacterial contact-killing of hyperbranched polyurea-polyethyleneimine coatings with various degrees of alkylation

Energy Technology Data Exchange (ETDEWEB)

Roest, Steven [University of Groningen, University Medical Center Groningen, Department of Biomedical Engineering, AntoniusDeusinglaan 1, 9713 AV Groningen (Netherlands); Mei, Henny C. van der, E-mail: h.c.van.der.mei@umcg.nl [University of Groningen, University Medical Center Groningen, Department of Biomedical Engineering, AntoniusDeusinglaan 1, 9713 AV Groningen (Netherlands); Loontjens, Ton J.A. [University of Groningen, Zernike Institute for Advanced Materials, Department of Polymer Chemistry, Nijenborgh 4, 9747 AG Groningen (Netherlands); Busscher, Henk J. [University of Groningen, University Medical Center Groningen, Department of Biomedical Engineering, AntoniusDeusinglaan 1, 9713 AV Groningen (Netherlands)

2015-11-30

Highlights: • Cationic charge density does not reflect bacterial contact-killing by QUAT coatings. • Charge carrier and density reflect bacterial killing by QUAT coatings. • Fluorescein staining cannot distinguish charge carriers in cationic coatings. • Charge carrier and density of QUAT coatings are reflected in the N401.3 eV XPS peak. • The at.% N401.3 eV should be more than 0.45% for effective bacterial contact-killing. - Abstract: Coatings of immobilized-quaternary-ammonium-ions (QUAT) uniquely kill adhering bacteria upon contact. QUAT-coatings require a minimal cationic-charge surface density for effective contact-killing of adhering bacteria of around 10{sup 14} cm{sup −2}. Quaternization of nitrogen is generally achieved through alkylation. Here, we investigate the contribution of additional alkylation with methyl-iodide to the cationic-charge density of hexyl-bromide alkylated, hyperbranched polyurea-polyethyleneimine coatings measuring charge density with fluorescein staining. X-ray-photoelectron-spectroscopy was used to determine the at.% alkylated-nitrogen. Also streaming potentials, water contact-angles and bacterial contact-killing were measured. Cationic-charge density increased with methyl-iodide alkylation times up to 18 h, accompanied by an increase in the at.% alkylated-nitrogen. Zeta-potentials became more negative upon alkylation as a result of shielding of cationiccharges by hydrophobic alkyl-chains. Contact-killing of Gram-positive Staphylococci only occurred when the cationic-charge density exceeded 10{sup 16} cm{sup −2} and was carried by alkylated-nitrogen (electron-binding energy 401.3 eV). Gram-negative Escherichia coli was not killed upon contact with the coatings. There with this study reveals that cationic-charge density is neither appropriate nor sufficient to determine the ability of QUAT-coatings to kill adhering bacteria. Alternatively, the at.% of alkylated-nitrogen at 401.3 eV is proposed, as it reflects both

Deasphalting solvents

International Nuclear Information System (INIS)

Carrillo, J. A; Caceres, J; Vela, G; Bueno, H

1996-01-01

This paper describes how the deasphalted oil (DMO) or demetalized oil (DMO) quality (CCR, Ni, V end asphaltenes contents) changes with: DAO or DMO yield, solvent/feed ratio, type of vacuum reside (from paraffinic to blends with vis breaking bottoms), extraction temperature and extraction solvent (propane, propylene, n-butane and I butane)

Membrane assisted solvent extraction for rare earth element recovery

Science.gov (United States)

Bhave, Ramesh R.; Kim, Daejin; Peterson, Eric S.

2018-05-15

Systems and methods for the recovery of rare earth elements are provided. The systems and methods generally include membrane assisted solvent extraction using permeable hollow fibers having an immobilized organic phase within the pores of the hollow fibers. The permeable hollow fibers are generally in contact with an acidic aqueous feed on one side thereof and a strip solution on another side thereof. The systems and methods generally include the simultaneous extraction and stripping of rare earth elements as a continuous recovery process that is well suited for post-consumer products, end-of-life products, and other recovery sources of rare earth elements.

Impact of solvent extraction organics on bioleaching by Acidithiobacillus ferrooxidans

Science.gov (United States)

Yu, Hualong; Liu, Xiaorong; Shen, Junhui; Chi, Daojie

2017-03-01

Solvent extraction organics (SX organics) entrained and dissoluted in the raffinate during copper SX operation, can impact bioleaching in case of raffinate recycling. The influence of SX organics on bioleaching process by Acidithiobacillus ferrooxidans (At. ferrooxidans) has been investigated. The results showed that, cells of At. ferrooxidans grew slower with contaminated low-grade chalcopyrite ores in shaken flasks bioleaching, the copper bioleaching efficiency reached 15%, lower than that of 24% for uncontaminated minerals. Obviously, the SX organics could adsorb on mineral surface and hinder its contact with bacterials, finanlly lead to the low bioleaching efficiency.

Tannin-based thin-film composite membranes for solvent nanofiltration

KAUST Repository

Perez Manriquez, Liliana

2017-06-28

The natural oligomer tannic acid was used as a reactant for an interfacial polymerisation on top of a crosslinked polyacrylonitrile (PAN) membrane. The PAN membrane was soaked with the aqueous tannic acid solution and contacted with a dilute solution of teraphtaloylchloride in hexane. Since both layers, the PAN support and the thin tannin-based layer, are highly crosslinked, the resulting thin film composite membrane is stable in harsh solvent environments such as N-Methyl-2-pyrrolidone (NMP). NMP permeances of up to 0.09L/m2 h bar with a molecular weight cut-off of approximately 800g/mol were obtained. The exceptional stability in NMP and the incorporation of natural compounds like tannic acid for the manufacture of organic solvent nanofiltration membranes provides a cost-effective alternative for industrial separations due to the simplicity of the interfacial reaction and the replacement of the commonly applied toxic aromatic amines. The scale up of the manufacturing process is not difficult; the low price of the natural tannic acid is another advantage.

Characterization of molybdenum interfacial crud in a uranium mill that employs tertiary-amine solvent extraction

International Nuclear Information System (INIS)

Moyer, B.; McDowell, W.J.

1983-01-01

In the present work, samples of a molybdenum-caused green gummy interfacial crud from an operating western US uranium mill have been physically and chemically examined. Formaton of cruds of this description has been a long-standing problem in the use of tertiary amine solvent extraction for the recovery of uranium from low-grade ores (Amex Process). The crud is essentially an organic-continuous dispersion containing about 10 wt % aqueous droplets and about 37 wt % greenish-yellow crystalline solids suspended in kerosene-amine process solvent. The greenish-yellow crystals were found to be a previously unknown double salt of tertiary amine molybdophosphate with three tertiary amine chlorides having the empirical formula (R 3 NH) 3 [PMo 12 O 40 ].3(R 3 NH)Cl. To confirm the identification of the compound, a pure trioctylamine (TOA) analog was synthesized. In laboratory extraction experiments, it was demonstrated that organic-soluble amine molydophosphate forms slowly upon contact of TOA solvent with dilute sulfuric acid solutions containing low concentrations of molybdate and phosphate. If the organic solutions of amine molybdophosphate were then contacted with aqueous NaCl solutions, a greenish-yellow precipitate of (TOAH) 3 [PMo 12 O 40 ].3(TOAH)Cl formed at the interface. The proposed mechanism for the formation of the crud under process conditions involves build up of molybdenum in the solvent, followed by reaction with extracted phosphate to give dissolved amine molybdophosphate. The amine molybdophosphate then co-crystallizes with amine chloride, formed during the stripping cycle, to give the insoluble double salt, which precipitates as a layer of small particles at the interface. The proposed solution to the problem is the use of branched-chain, instead of straight-chain, tertiary amine extractants under the expectation that branching would increase the solubility of the double salt. 2 figures, 5 tables

A Sustainable Redox-Flow Battery with an Aluminum-Based, Deep-Eutectic-Solvent Anolyte.

Science.gov (United States)

Zhang, Changkun; Ding, Yu; Zhang, Leyuan; Wang, Xuelan; Zhao, Yu; Zhang, Xiaohong; Yu, Guihua

2017-06-19

Nonaqueous redox-flow batteries are an emerging energy storage technology for grid storage systems, but the development of anolytes has lagged far behind that of catholytes due to the major limitations of the redox species, which exhibit relatively low solubility and inadequate redox potentials. Herein, an aluminum-based deep-eutectic-solvent is investigated as an anolyte for redox-flow batteries. The aluminum-based deep-eutectic solvent demonstrated a significantly enhanced concentration of circa 3.2 m in the anolyte and a relatively low redox potential of 2.2 V vs. Li + /Li. The electrochemical measurements highlight that a reversible volumetric capacity of 145 Ah L -1 and an energy density of 189 Wh L -1 or 165 Wh kg -1 have been achieved when coupled with a I 3 - /I - catholyte. The prototype cell has also been extended to the use of a Br 2 -based catholyte, exhibiting a higher cell voltage with a theoretical energy density of over 200 Wh L -1 . The synergy of highly abundant, dendrite-free, multi-electron-reaction aluminum anodes and environmentally benign deep-eutectic-solvent anolytes reveals great potential towards cost-effective, sustainable redox-flow batteries. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Solvent cleaning system and method for removing contaminants from solvent used in resin recycling

Science.gov (United States)

Bohnert, George W [Harrisonville, MO; Hand, Thomas E [Lee's Summit, MO; DeLaurentiis, Gary M [Jamestown, CA

2009-01-06

A two step solvent and carbon dioxide based system that produces essentially contaminant-free synthetic resin material and which further includes a solvent cleaning system for periodically removing the contaminants from the solvent so that the solvent can be reused and the contaminants can be collected and safely discarded in an environmentally safe manner.

A ROSAT Survey of Contact Binary Stars

Science.gov (United States)

Geske, M. T.; Gettel, S. J.; McKay, T. A.

2006-01-01

Contact binary stars are common variable stars that are all believed to emit relatively large fluxes of X-rays. In this work we combine a large new sample of contact binary stars derived from the ROTSE-I telescope with X-ray data from the ROSAT All Sky Survey (RASS) to estimate the X-ray volume emissivity of contact binary stars in the Galaxy. We obtained X-ray fluxes for 140 contact binaries from the RASS, as well as two additional stars observed by the XMM-Newton observatory. From these data we confirm the emission of X-rays from all contact binary systems, with typical luminosities of approximately 1.0×1030 ergs s-1. Combining calculated luminosities with an estimated contact binary space density, we find that contact binaries do not have strong enough X-ray emission to account for a significant portion of the Galactic X-ray background.

Sequentially solution-processed, nanostructured polymer photovoltaics using selective solvents

KAUST Repository

Kim, Do Hwan; Mei, Jianguo; Ayzner, Alexander L.; Schmidt, Kristin; Giri, Gaurav; Appleton, Anthony L.; Toney, Michael F.; Bao, Zhenan

2014-01-01

We demonstrate high-performance sequentially solution-processed organic photovoltaics (OPVs) with a power conversion efficiency (PCE) of 5% for blend films using a donor polymer based on the isoindigo-bithiophene repeat unit (PII2T-C10C8) and a fullerene derivative [6,6]-phenyl-C[71]-butyric acid methyl ester (PC71BM). This has been accomplished by systematically controlling the swelling and intermixing processes of the layer with various processing solvents during deposition of the fullerene. We find that among the solvents used for fullerene deposition that primarily swell but do not re-dissolve the polymer underlayer, there were significant microstructural differences between chloro and o-dichlorobenzene solvents (CB and ODCB, respectively). Specifically, we show that the polymer crystallite orientation distribution in films where ODCB was used to cast the fullerene is broad. This indicates that out-of-plane charge transport through a tortuous transport network is relatively efficient due to a large density of inter-grain connections. In contrast, using CB results in primarily edge-on oriented polymer crystallites, which leads to diminished out-of-plane charge transport. We correlate these microstructural differences with photocurrent measurements, which clearly show that casting the fullerene out of ODCB leads to significantly enhanced power conversion efficiencies. Thus, we believe that tuning the processing solvents used to cast the electron acceptor in sequentially-processed devices is a viable way to controllably tune the blend film microstructure. © 2014 The Royal Society of Chemistry.

Method for making low-resistivity contacts to high T/sub c/ superconductors

International Nuclear Information System (INIS)

Ekin, J.W.; Panson, A.J.; Blankenship, B.A.

1988-01-01

A method for making low-resistivity contacts to high T/sub c/ superconductors has been developed, which has achieved contact surface resistivities less than 10 μΩ cm 2 at 76 K and does not require sample heating above ∼150 0 C. This is an upper limit for the contact resistivity obtained at high current densities up to 10 2 --10 3 A/cm 2 across the contact interface. At lower measuring current densities the contact resistivities were lower and the voltage-current curve was nonlinear, having a superconducting transition character. On cooling from 295 to 76 K, the contact resistivity decreased several times, in contrast to indium solder contacts where the resistivity increased on cooling. The contacts showed consistently low resistivity and little degradation when exposed to dry air over a four-month period and when repeatedly cycled between room temperature and 76 K. The contacts are formed by sputter depositing a layer of a noble metal-silver and gold were used-on a clean superconductor surface to protect the surface and serve as a contact pad. External connections to the contact pads have been made using both solder and wire-bonding techniques

Synthesis and characterization of solvent-free ionic molybdenum disulphide (MoS{sub 2}) nanofluids

Energy Technology Data Exchange (ETDEWEB)

Gu, Shu-Ying, E-mail: gushuying@tongji.edu.cn [School of Materials Science and Engineering, Tongji University, Shanghai 201804 (China); Key Laboratory of Advanced Civil Engineering Materials, Ministry of Education, School of Materials Science and Engineering, Tongji University, Shanghai 201804 (China); Gao, Xie-Feng; Zhang, Yi-Han [School of Materials Science and Engineering, Tongji University, Shanghai 201804 (China)

2015-01-15

A development of the novel and stable solvent-free ionic MoS{sub 2} nanofluids by a facile and scalable hydrothermal method is presented. The nanofluids were synthesized by surface functionalizing nanoscale MoS{sub 2} from hydrothermal synthesis with a charged corona, and ionically tethering with oligomeric chains as a canopy. The structures and properties of the nanofluids were characterized by Fourier transform infrared (FTIR), nuclear magnetic resonance (NMR, {sup 1}H), differential scanning calorimeter (DSC), thermogravimetric analysis (TGA) and ARES rheometer. The obtained solvent-free nanofluids are homogeneous, stable amber-like fluids with no evidence of phase separation. The nanofluids could be easily dispersed in both aqueous and organic solvents to form transparent and stable liquids due to the ionic nature and the presence of oligomeric polymer chains. It was found that the solvent-free nanofluids with up to 32 wt% inorganic content show Newtonian rheological behaviors due to the high graft density and uniform dispersion of inorganic cores, indicating that the nanofluids would have a stable lubricating performance. As reported in our previous communication, the nanofluids showing lower, more stable friction coefficients of less than 0.1 with self-healing lubricating behaviors. For deeper understanding of the nanofluids, the details of synthesis, chemical structures, rheological behaviors and molecular dynamics of the nanofluids were investigated in details. The rheological behaviors can be tailored by varying the grafting density of the canopy. Dynamic results of the canopy of the MoS{sub 2} nanofluids show that inorganic MoS{sub 2} cores have hindrance effect on the canopy segmental motions above 253 K due to their effect to the mobility of anions and the departing-recombining motions between the paired cations and anions. - Highlights: • A development of the novel synthesis of solvent-free MoS{sub 2} nanofluids is presented. • The rheological

An analytical method for computing atomic contact areas in biomolecules.

Science.gov (United States)

Mach, Paul; Koehl, Patrice

2013-01-15

We propose a new analytical method for detecting and computing contacts between atoms in biomolecules. It is based on the alpha shape theory and proceeds in three steps. First, we compute the weighted Delaunay triangulation of the union of spheres representing the molecule. In the second step, the Delaunay complex is filtered to derive the dual complex. Finally, contacts between spheres are collected. In this approach, two atoms i and j are defined to be in contact if their centers are connected by an edge in the dual complex. The contact areas between atom i and its neighbors are computed based on the caps formed by these neighbors on the surface of i; the total area of all these caps is partitioned according to their spherical Laguerre Voronoi diagram on the surface of i. This method is analytical and its implementation in a new program BallContact is fast and robust. We have used BallContact to study contacts in a database of 1551 high resolution protein structures. We show that with this new definition of atomic contacts, we generate realistic representations of the environments of atoms and residues within a protein. In particular, we establish the importance of nonpolar contact areas that complement the information represented by the accessible surface areas. This new method bears similarity to the tessellation methods used to quantify atomic volumes and contacts, with the advantage that it does not require the presence of explicit solvent molecules if the surface of the protein is to be considered. © 2012 Wiley Periodicals, Inc. Copyright © 2012 Wiley Periodicals, Inc.

Effect of solvent on crystallization behavior of xylitol

Science.gov (United States)

Hao, Hongxun; Hou, Baohong; Wang, Jing-Kang; Lin, Guangyu

2006-04-01

Effect of organic solvents content on crystallization behavior of xylitol was studied. Solubility and crystallization kinetics of xylitol in methanol-water system were experimentally determined. It was found that the solubility of xylitol at various methanol content all increases with increase of temperature. But it decreases when increasing methanol content at constant temperature. Based on the theory of population balance, the nucleation and growth rates of xylitol in methanol-water mixed solvents were calculated by moments method. From a series of experimental population density data of xylitol gotten from a batch-operated crystallizer, parameters of crystal nucleation and growth rate equations at different methanol content were got by the method of nonlinear least-squares. By analyzing, it was found that the content of methanol had an apparent effect on nucleation and growth rate of xylitol. At constant temperature, the nucleation and growth rate of xylitol all decrease with increase of methanol content.

Porous fiber formation in polymer-solvent system undergoing solvent evaporation

Science.gov (United States)

Dayal, Pratyush; Kyu, Thein

2006-08-01

Temporal evolution of the fiber morphology during dry spinning has been investigated in the framework of Cahn-Hilliard equation [J. Chem. Phys. 28, 258 (1958)] pertaining to the concentration order parameter or volume fraction given by the Flory-Huggins free energy of mixing [P. J. Flory, Principles of Polymer Chemistry (Cornell University Press, Ithaca, NY, 1953), p. 672] in conjunction with the solvent evaporation rate. To guide the solvent evaporation induced phase separation, equilibrium phase diagram of the starting polymer solution was established on the basis of the Flory-Huggins free energy of mixing. The quasi-steady-state approximation has been adopted to account for the nonconserved nature of the concentration field caused by the solvent loss. The process of solvent evaporation across the fiber skin-air interface was treated in accordance with the classical Fick's law [R. B. Bird et al., Transport Phenomena (J. Wiley, New York, 1960), p. 780]. The simulated morphologies include gradient type, hollow fiber type, bicontinuous type, and host-guest type. The development of these diverse fiber morphologies is explicable in terms of the phase diagram of the polymer solution in a manner dependent on the competition between the phase separation dynamics and rate of solvent evaporation.

Elucidation of the structure of organic solutions in solvent extraction by combining molecular dynamics and X-ray scattering

International Nuclear Information System (INIS)

Ferru, G.; Gomes Rodrigues, D.; Berthon, L.; Guilbaud, P.; Diat, O.; Bauduin, P.

2014-01-01

Knowledge of the supramolecular structure of the organic phase containing amphiphilic ligand molecules is mandatory for full comprehension of ionic separation during solvent extraction. Existing structural models are based on simple geometric aggregates, but no consensus exists on the interaction potentials. Herein, we show that molecular dynamics crossed with scattering techniques offers key insight into the complex fluid involving weak interactions without any long range ordering. Two systems containing mono- or diamide extractants in heptane and contacted with an aqueous phase were selected as examples to demonstrate the advantages of coupling the two approaches for furthering fundamental studies on solvent extraction. (authors)

STUDY OF SOLVENT AND CATALYST INTERACTIONS IN DIRECT COAL LIQUEFACTION; FINAL

International Nuclear Information System (INIS)

Michael T. Klein; William H. Calkins; Jasna Tomic

2000-01-01

To provide a better understanding of the roles of a solid catalyst and the solvent in Direct Coal Liquefaction, a small reactor was equipped with a porous-walled basket which was permeable to the solvent but was not permeable to the coal or solid catalyst. With this equipment and a high volatile bituminous coal it was found that direct contact between the catalyst in the basket and the coal outside the basket is not required for catalyzed coal liquefaction. The character of the solvent in this system makes a significant difference in the conversion of the coal, the better solvents being strong donor solvents. Because of the extensive use of thermogravimetric analysis in this laboratory, it was noted that the peak temperature for volatiles evolution from coal was a reliable measure of coal rank. Because of this observation, a variety of coals of a range of ranks was investigated. It was shown in this work that measuring the peak temperature for volatiles evolution was a quite precise indicator of rank and correlated closely with the rank value obtained by measuring vitrinite reflectance, a more difficult measurement to make. This prompted the desire to know the composition of the volatile material evolved as a function of coal rank. This was then measured by coupling a TGA to a mass spectrometer using laser activation and photoionization detection TG-PI-MS. The predominant species in volatiles of low rank coal turned out to be phenols with some alkenes. As the rank increases, the relative amounts of alkene and aromatic hydrocarbons increases and the oxygenated species decrease. It was shown that these volatiles were actually pyrolytic products and not volatilization products of the coal. Solvent extraction experiments coupled with Thermogravimetric-photoionization-mass spectrometry (TG-PI-MS) indicated that the low boiling and more extractable material are essentially similar in chemical types to the non-extractable portions but apparently higher molecular weight

Potential of mean force for ion pairs in non-aqueous solvents. Comparison of polarizable and non-polarizable MD simulations

Science.gov (United States)

Odinokov, A. V.; Leontyev, I. V.; Basilevsky, M. V.; Petrov, N. Ch.

2011-01-01

Potentials of mean force (PMF) are calculated for two model ion pairs in two non-aqueous solvents. Standard non-polarizable molecular dynamics simulation (NPMD) and approximate polarizable simulation (PMD) are implemented and compared as tools for monitoring PMF profiles. For the polar solvent (dimethylsulfoxide, DMSO) the PMF generated in terms of the NPMD reproduces fairly well the refined PMD-PMF profile. For the non-polar solvent (benzene) the conventional NPMD computation proves to be deficient. The validity of the correction found in terms of the approximate PMD approach is verified by its comparison with the result of the explicit PMD computation in benzene. The shapes of the PMF profiles in DMSO and in benzene are quite different. In DMSO, owing to dielectric screening, the PMF presents a flat plot with a shallow minimum positioned in the vicinity of the van der Waals contact of the ion pair. For the benzene case, the observed minimum proves to be unexpectedly deep, which manifests the formation of a tightly-binded contact ion pair. This remarkable effect arises owing to the strong electrostatic interaction that is incompletely screened by a non-polar medium. The PMFs for the binary benzene/DMSO mixtures display intermediate behaviour depending on the DMSO content.

Charge properties and bacterial contact-killing of hyperbranched polyurea-polyethyleneimine coatings with various degrees of alkylation

Science.gov (United States)

Roest, Steven; van der Mei, Henny C.; Loontjens, Ton J. A.; Busscher, Henk J.

2015-11-01

Coatings of immobilized-quaternary-ammonium-ions (QUAT) uniquely kill adhering bacteria upon contact. QUAT-coatings require a minimal cationic-charge surface density for effective contact-killing of adhering bacteria of around 1014 cm-2. Quaternization of nitrogen is generally achieved through alkylation. Here, we investigate the contribution of additional alkylation with methyl-iodide to the cationic-charge density of hexyl-bromide alkylated, hyperbranched polyurea-polyethyleneimine coatings measuring charge density with fluorescein staining. X-ray-photoelectron-spectroscopy was used to determine the at.% alkylated-nitrogen. Also streaming potentials, water contact-angles and bacterial contact-killing were measured. Cationic-charge density increased with methyl-iodide alkylation times up to 18 h, accompanied by an increase in the at.% alkylated-nitrogen. Zeta-potentials became more negative upon alkylation as a result of shielding of cationiccharges by hydrophobic alkyl-chains. Contact-killing of Gram-positive Staphylococci only occurred when the cationic-charge density exceeded 1016 cm-2 and was carried by alkylated-nitrogen (electron-binding energy 401.3 eV). Gram-negative Escherichia coli was not killed upon contact with the coatings. There with this study reveals that cationic-charge density is neither appropriate nor sufficient to determine the ability of QUAT-coatings to kill adhering bacteria. Alternatively, the at.% of alkylated-nitrogen at 401.3 eV is proposed, as it reflects both cationic-charge and its carrier. The at.% N401.3 eV should be above 0.45 at.% for Gram-positive bacterial contact-killing.

Process optimization for inkjet printing of triisopropylsilylethynyl pentacene with single-solvent solutions

Energy Technology Data Exchange (ETDEWEB)

Wang, Xianghua, E-mail: xhwang@hfut.edu.cn [Key Lab of Special Display Technology, Ministry of Education, National Engineering Lab of Special Display Technology, National Key Lab of Advanced Display Technology, Academy of Opto-Electronic Technology, Hefei University of Technology, Hefei 230009 (China); Yuan, Miao [Key Lab of Special Display Technology, Ministry of Education, National Engineering Lab of Special Display Technology, National Key Lab of Advanced Display Technology, Academy of Opto-Electronic Technology, Hefei University of Technology, Hefei 230009 (China); School of Electronic Science & Applied Physics, Hefei University of Technology, Hefei 230009 (China); Xiong, Xianfeng; Chen, Mengjie [Key Lab of Special Display Technology, Ministry of Education, National Engineering Lab of Special Display Technology, National Key Lab of Advanced Display Technology, Academy of Opto-Electronic Technology, Hefei University of Technology, Hefei 230009 (China); Qin, Mengzhi [Key Lab of Special Display Technology, Ministry of Education, National Engineering Lab of Special Display Technology, National Key Lab of Advanced Display Technology, Academy of Opto-Electronic Technology, Hefei University of Technology, Hefei 230009 (China); School of Electronic Science & Applied Physics, Hefei University of Technology, Hefei 230009 (China); Qiu, Longzhen; Lu, Hongbo; Zhang, Guobing; Lv, Guoqiang [Key Lab of Special Display Technology, Ministry of Education, National Engineering Lab of Special Display Technology, National Key Lab of Advanced Display Technology, Academy of Opto-Electronic Technology, Hefei University of Technology, Hefei 230009 (China); Choi, Anthony H.W. [Department of Electrical and Electronic Engineering, The University of Hong Kong, Hong Kong (China)

2015-03-02

Inkjet printing of 6,13-bis(triisopropylsilylethynyl) pentacene (TIPS-PEN), a small molecule organic semiconductor, is performed on two types of substrates. Hydrophilic SiO{sub 2} substrates prepared by a combination of surface treatments lead to either a smaller size or a coffee-ring profile of the single-drop film. A hydrophobic surface with dominant dispersive component of surface energy such as that of a spin-coated poly(4-vinylphenol) film favors profile formation with uniform thickness of the printed semiconductor owing to the strong dispersion force between the semiconductor molecules and the hydrophobic surface of the substrate. With a hydrophobic dielectric as the substrate and via a properly selected solvent, high quality TIPS-PEN films were printed at a very low substrate temperature of 35 °C. Saturated field-effect mobility measured with top-contact thin-film transistor structure shows a narrow distribution and a maximum of 0.78 cm{sup 2}V{sup −1} s{sup −1}, which confirmed the film growth on the hydrophobic substrate with increased crystal coverage and continuity under the optimized process condition. - Highlights: • Hydrophobic substrates were employed to inhibit the coffee-ring effect. • Contact-line pinning is primarily controlled by the dispersion force. • Solvent selection is critical to crystal coverage of the printed film. • High performance and uniformity are achieved by process optimization.

Lithium-Based High Energy Density Flow Batteries

Science.gov (United States)

Bugga, Ratnakumar V. (Inventor); West, William C. (Inventor); Kindler, Andrew (Inventor); Smart, Marshall C. (Inventor)

2014-01-01

Systems and methods in accordance with embodiments of the invention implement a lithium-based high energy density flow battery. In one embodiment, a lithium-based high energy density flow battery includes a first anodic conductive solution that includes a lithium polyaromatic hydrocarbon complex dissolved in a solvent, a second cathodic conductive solution that includes a cathodic complex dissolved in a solvent, a solid lithium ion conductor disposed so as to separate the first solution from the second solution, such that the first conductive solution, the second conductive solution, and the solid lithium ionic conductor define a circuit, where when the circuit is closed, lithium from the lithium polyaromatic hydrocarbon complex in the first conductive solution dissociates from the lithium polyaromatic hydrocarbon complex, migrates through the solid lithium ionic conductor, and associates with the cathodic complex of the second conductive solution, and a current is generated.

Manipulating localized molecular orbitals by single-atom contacts.

Science.gov (United States)

Wang, Weihua; Shi, Xingqiang; Lin, Chensheng; Zhang, Rui Qin; Minot, Christian; Van Hove, Michel A; Hong, Yuning; Tang, Ben Zhong; Lin, Nian

2010-09-17

We have fabricated atom-molecule contacts by attachment of single Cu atoms to terpyridine side groups of bis-terpyridine tetra-phenyl ethylene molecules on a Cu(111) surface. By means of scanning tunneling microscopy, spectroscopy, and density functional calculations, we have found that, due to the localization characteristics of molecular orbitals, the Cu-atom contact modifies the state localized at the terpyridine side group which is in contact with the Cu atom but does not affect the states localized at other parts of the molecule. These results illustrate the contact effects at individual orbitals and offer possibilities to manipulate orbital alignments within molecules.

Restoring solvent for nuclear separation processes

International Nuclear Information System (INIS)

Reif, D.J.

1987-01-01

Solvent extraction separation processes are used to recover usable nuclear materials from spent fuels. These processes involve the use of an extractant/diluent (solvent) for separation of the reusable actinides from unwanted fission products. The most widely used processes employ tributyl phosphate as an extractant diluted with a normal-paraffin hydrocarbon. During use, the solvent is altered due to hydrolysis and radiolysis, forming materials that influence product losses, product decontamination, and separation efficiencies. In most processes, the solvent is recycled after cleaning. Solvent cleaning generally involves scrubbing with a sodium carbonate solution. Studies at the Savannah River Laboratory have shown that carbonate washing, although removing residual solvent activity, does not remove more solvent-soluble binding ligands (formed by solvent degradation), which hold fission products in the solvent. Treatment of the solvent with a solid adsorbent after carbonate washing removes binding ligands and significantly improves recycled solvent performance. Laboratory work to establish the advantage of adsorbent cleaning and the development of a full-scale adsorption process is described. The application of this process for cleaning the first cycle solvent of a Savannah River Plant production process is discussed

Selective solvent extraction of oils

Energy Technology Data Exchange (ETDEWEB)

1938-04-09

In the selective solvent extraction of naphthenic base oils, the solvent used consists of the extract obtained by treating a paraffinic base oil with a selective solvent. The extract, or partially spent solvent is less selective than the solvent itself. Selective solvents specified for the extraction of the paraffinic base oil are phenol, sulphur dioxide, cresylic acid, nitrobenzene, B:B/sup 1/-dichlorethyl ether, furfural, nitroaniline and benzaldehyde. Oils treated are Coastal lubricating oils, or naphthenic oils from the cracking, or destructive hydrogenation of coal, tar, lignite, peat, shale, bitumen, or petroleum. The extraction may be effected by a batch or counter-current method, and in the presence of (1) liquefied propane, or butane, or naphtha, or (2) agents which modify the solvent power such as, water, ammonia, acetonitrile, glycerine, glycol, caustic soda or potash. Treatment (2) may form a post-treatment effected on the extract phase. In counter-current treatment in a tower some pure selective solvent may be introduced near the raffinate outlet to wash out any extract therefrom.

Removal of technetium from alkaline nuclear-waste media by a solvent-extraction process using crown ethers

International Nuclear Information System (INIS)

Bonnesen, P.V.; Presley, D.J.; Haverlock, T.J.; Moyer, B.A.

1995-01-01

Crown ethers dissolved in suitably modified aliphatic kerosene diluents can be employed to extract technetium as pertechnetate anion (TcO 4 - ) with good extraction ratios from realistic simulants of radioactive alkaline nitrate waste. The modifiers utilized are non-halogenated and non-volatile, and the technetium can be removed from the solvent by stripping using water. The crown ethers bis-4,4'(5')[(tert-butyl)cyclohexano]-18-crown-6 (di-t-BuCH18C6) and dicyclohexano-18-crown-6 (DCH18C6) provide stronger TcO 4 - extraction than dicyclohexano-21-crown-7 and 4-tert-butylcyclohexano 15-crown-5. Whereas DCH18C6 provides somewhat higher TcO 4 - extraction ratios than the more lipophilic di-t-BuCH18C6 derivative, the latter was selected for further study owing to its lower distribution to the aqueous phase. Particularly good extraction and stripping results were obtained with di-t-BuCH 18C6 at 0.02 M in a 2:1 vol/vol blend of tributyl phosphate and Isopar reg-sign M. Using this solvent, 98.9% of the technetium contained (at 6 x 10 -5 M) in a Double-Shell Slurry Feed (DSSF) Hanford tank waste simulant was removed following two cross-current extraction contacts. Two cross-current stripping contacts with deionized water afforded removal of 99.1% of the technetium from the organic solvent

Oil Contact Angles in a Water-Decane-Silicon Dioxide System: Effects of Surface Charge.

Science.gov (United States)

Xu, Shijing; Wang, Jingyao; Wu, Jiazhong; Liu, Qingjie; Sun, Chengzhen; Bai, Bofeng

2018-04-19

Oil wettability in the water-oil-rock systems is very sensitive to the evolution of surface charges on the rock surfaces induced by the adsorption of ions and other chemical agents in water flooding. Through a set of large-scale molecular dynamics simulations, we reveal the effects of surface charge on the oil contact angles in an ideal water-decane-silicon dioxide system. The results show that the contact angles of oil nano-droplets have a great dependence on the surface charges. As the surface charge density exceeds a critical value of 0.992 e/nm 2 , the contact angle reaches up to 78.8° and the water-wet state is very apparent. The variation of contact angles can be confirmed from the number density distributions of oil molecules. With increasing the surface charge density, the adsorption of oil molecules weakens and the contact areas between nano-droplets and silicon dioxide surface are reduced. In addition, the number density distributions, RDF distributions, and molecular orientations indicate that the oil molecules are adsorbed on the silicon dioxide surface layer-by-layer with an orientation parallel to the surface. However, the layered structure of oil molecules near the silicon dioxide surface becomes more and more obscure at higher surface charge densities.

Solvent substitutes

International Nuclear Information System (INIS)

Evanoff, S.P.

1995-01-01

The environmental and industrial hygiene regulations promulgated since 1980, most notably the Superfund Amendments and Reauthorization Act (SARA), the Hazardous and Solid Waste Amendments to the Resources Conservation and Recovery Act (RCRA), and the Clean Air Act Amendments of 1990, have brought about an increased emphasis on user exposure, hazardous waste generation, and air emissions. As a result, industry is performing a fundamental reassessment of cleaning solvents, processes, and procedures. The more progressive organizations have made their goal the elimination of solvents that may pose significant potential human health and environmental hazards. This chapter discusses solvent cleaning in metal-finishing, metal-manufacturing, and industrial maintenance applications; precision cleaning; and electronics manufacturing. Nonmetallic cleaning, adhesives, coatings, inks, and aerosols also will be addressed, but in a more cursory manner

Solvent extraction of technetium from alkaline waste media using bis-4,4'(5')[(tert-butyl)cyclohexano]-18-crown-6

International Nuclear Information System (INIS)

Bonnesen, P.V.; Presley, D.J.; Moyer, B.A.

1995-01-01

The crown ether bis-4,4'(5')[(tert-butyl)cyclohexano]-18-crown-6 can be utilized in a solvent-extraction process for the removal of technetium as pertechnetate ion, TcO 4 - from solutions simulating highly radioactive alkaline defense wastes (''tank wastes'') stored at several sites in the United States. The process employs non-halogenated and non-volatile diluents and modifiers and includes an efficient stripping procedure using only water. More than 95% of the pertechnetate present at 6 x 10 -5 M in Melton Valley (Oak Ridge, TN) and Hanford (Washington) tank-waste simulants was removed following two cross-current extraction contacts using 0.02 M bis-4,4'(5')[(tertbutyl)cyclohexano]- 18-crown-6 in 2:1 vol/vol TBP/Isopar reg-sign M diluent at 25 C. Similarly, for both simulants, more than 98% of the pertechnetate contained in the solvent was back-extracted following two cross-current stripping contacts using deionized water

Canyon solvent cleaning with solid adsorbents

International Nuclear Information System (INIS)

Reif, D.J.

1987-01-01

The HM Process at the Savannah River Plant (SRP) uses 7.5% tributyl phosphate in n-paraffin as an extraction solvent. During use, the solvent is altered due to hydrolysis and radiolysis, forming materials that influence product losses, product decontamination, and separation efficiencies. Laboratory studies to improve online solvent cleaning have shown that carbonate washing, although removing residual solvent activity, does not remove binding ligands that hold fission products in the solvent. Treatment of solvent with a solid adsorbent removes binding ligands and significantly improves recycle solvent performance. Both laboratory work defining a full-scale adsorption process and the use of the process to clean HM Process first cycle solvent are presented

Next Generation Solvent Performance in the Modular Caustic Side Solvent Extraction Process - 15495

Energy Technology Data Exchange (ETDEWEB)

Smith, Tara E. [Savannah River Remediation, LLC., Aiken, SC (United States); Scherman, Carl [Savannah River Remediation, LLC., Aiken, SC (United States); Martin, David [Savannah River Remediation, LLC., Aiken, SC (United States); Suggs, Patricia [Savannah River Site (SRS), Aiken, SC (United States)

2015-01-14

Changes to the Modular Caustic Side Solvent Extraction Unit (MCU) flow-sheet were implemented in the facility. Implementation included changing the scrub and strip chemicals and concentrations, modifying the O/A ratios for the strip, scrub, and extraction contactor banks, and blending the current BoBCalixC6 extractant-based solvent in MCU with clean MaxCalix extractant-based solvent. During the successful demonstration period, the MCU process was subject to rigorous oversight to ensure hydraulic stability and chemical/radionuclide analysis of the key process tanks (caustic wash tank, solvent hold tank, strip effluent hold tank, and decontaminated salt solution hold tank) to evaluate solvent carryover to downstream facilities and the effectiveness of cesium removal from the liquid salt waste. Results indicated the extraction of cesium was significantly more effective with an average Decontamination Factor (DF) of 1,129 (range was 107 to 1,824) and that stripping was effective. The contactor hydraulic performance was stable and satisfactory, as indicated by contactor vibration, contactor rotational speed, and flow stability; all of which remained at or near target values. Furthermore, the Solvent Hold Tank (SHT) level and specific gravity was as expected, indicating that solvent integrity and organic hydraulic stability were maintained. The coalescer performances were in the range of processing results under the BOBCalixC6 flow sheet, indicating negligible adverse impact of NGS deployment. After the Demonstration period, MCU began processing via routine operations. Results to date reiterate the enhanced cesium extraction and stripping capability of the Next Generation Solvent (NGS) flow sheet. This paper presents process performance results of the NGS Demonstration and continued operations of MCU utilizing the blended BobCalixC6-MaxCalix solvent under the NGS flowsheet.

Diffusion and solubility coefficients determined by permeation and immersion experiments for organic solvents in HDPE geomembrane.

Science.gov (United States)

Chao, Keh-Ping; Wang, Ping; Wang, Ya-Ting

2007-04-02

The chemical resistance of eight organic solvents in high density polyethylene (HDPE) geomembrane has been investigated using the ASTM F739 permeation method and the immersion test at different temperatures. The diffusion of the experimental organic solvents in HDPE geomembrane was non-Fickian kinetic, and the solubility coefficients can be consistent with the solubility parameter theory. The diffusion coefficients and solubility coefficients determined by the ASTM F739 method were significantly correlated to the immersion tests (pHDPE as barriers in the field.

Purex process solvent: literature review

International Nuclear Information System (INIS)

Geier, R.G.

1979-10-01

This document summarizes the data on Purex process solvent presently published in a variety of sources. Extracts from these various sources are presented herein and contain the work done, the salient results obtained, and the original, unaltered conclusions of the author of each paper. Three major areas are addressed: solvent stability, solvent quality testing, and solvent treatment processes. 34 references, 44 tables

Purex process solvent: literature review

Energy Technology Data Exchange (ETDEWEB)

Geier, R.G.

1979-10-01

This document summarizes the data on Purex process solvent presently published in a variety of sources. Extracts from these various sources are presented herein and contain the work done, the salient results obtained, and the original, unaltered conclusions of the author of each paper. Three major areas are addressed: solvent stability, solvent quality testing, and solvent treatment processes. 34 references, 44 tables.

FY1995 study of high density near-contact magnetic recording using spin valve head; 1995 nendo spin valve head ni yoru chokomitsudo near contact jiki kiroku no kenkyu

Energy Technology Data Exchange (ETDEWEB)

NONE

1997-03-01

Development of high performance spin valves formed by amorphous magnetic layer and head-medium interface with nano-thickness molecular film for realizing an ultra-high density of 20 Gbit/in{sup 2} using contact recording. The giant magnetoresistance effect was investigated for spin valves using very thin amorphous magnetic layer. In amorphous-CoFeB/Cu/ Co spin valves, the maximum MR ratio of 6% was achieved at the thickness of the amorphous layer of 2 nm. The spin valves with the amorphous layer exhibit very good thermal stability. Design guideline for molecularly thin lubricant was established using newly derived lubrication equation considering lubricant porosity. Novel method for accurately measuring surface force due to molecularly thin lubricant was developed by using Michelson interferometry to detect cantilever displacement, which enabled two-dimensional transient force measurement. (NEDO)

Interaction between like-charged colloidal particles in aqueous electrolyte solution: Attractive component arising from solvent granularity

Directory of Open Access Journals (Sweden)

R.Akiyama

2007-12-01

Full Text Available The potential of mean force (PMF between like-charged colloidal particles immersed in aqueous electrolyte solution is studied using the integral equation theory. Solvent molecules are modeled as neutral hard spheres, and ions and colloidal particles are taken to be charged hard spheres. The Coulomb potentials for ion-ion, ion-colloidal particle, and colloidal particle-colloidal particle pairs are divided by the dielectric constant of water. This simple model is employed to account for the effects of solvent granularity neglected in the so-called primitive model. The van der Waals attraction between colloidal particles, which is an essential constituent of conventional DLVO theory, is omitted in the present model. Nevertheless, when the electrolyte concentration is sufficiently high, attractive regions appear in the PMF. In particular, the interaction at small separations is significantly attractive and the contact of colloidal particles is stabilized. This interesting behavior arises from the effects of the translational motion of solvent molecules.

Contact dermatitis is an unrecognized problem in the construction industry: Comparison of four different assessment methods.

Science.gov (United States)

Timmerman, Johan G; Heederik, Dick; Spee, Ton; van Rooy, Frits G; Krop, Esmeralda J M; Rustemeyer, Thomas; Smit, Lidwien A M

2017-10-01

A high contact dermatitis symptoms prevalence has been observed in Dutch construction workers. Contact dermatitis was diagnosed by an expert panel using questionnaire data and photographs of 751 subjects' hands. A subset was evaluated by two occupational physicians. Their diagnoses were compared to those of the expert panel. In addition, two self-reported questionnaire-based assessment methods were compared to the expert panel evaluation. Associations between contact dermatitis and determinants were assessed using log-binomial regression analysis. Contact dermatitis prevalence was high: 61.4% (expert panel's diagnosis) and 32.9% (self-reported). Agreement between occupational physicians and the expert panel was low but increased after training. Washing hands with solvents and performing job-related tasks at home were related to contact dermatitis. Contact dermatitis prevalence among construction workers is high. Recognition of contact dermatitis by occupational physicians is poor but can be improved by training. Awareness of skin disorders should be raised. © 2017 Wiley Periodicals, Inc.

Volumetric Properties of the Ionic Liquid, 1-Butyl-3-methylimidazolium Tetrafluoroborate, in Organic Solvents at T = 298.15K

Science.gov (United States)

Shekaari, Hemayat; Zafarani-Moattar, Mohammed Taghi

2008-04-01

Apparent molar volumes, V_φ , and compressibilities, kappa _φ , of 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIm][BF4]) have been determined from precise density and speed-of-sound measurements in organic solvents, methanol (MeOH), acetonitrile (MeCN), tetrahydrofuran (THF), N, N-dimethylacetamide (DMA), and dimethylsulfoxide (DMSO) in the dilute region of the ionic liquid. Corresponding values at infinite dilution are estimated by the Redlich-Mayer and Pitzer equations. The results have been interpreted by the interaction of the [BMIm][BF4] in the organic solvents. Results show that the structure and dielectric constant of the organic solvents play an important role for the ion-solvent interactions in these mixtures. It was found that the strength of interaction between [BMIm][BF4] with the studied organic solvents has the order DMSO > DMA > MeOH > MeCN > THF.

Development of a universal solvent for the decontamination of acidic liquid radioactive wastes

Science.gov (United States)

Todd, T. A.; Brewer, K. N.; Law, J. D.; Wood, D. J.; Herbest, R. S.; Romanovskiy, V. N.; Esimantovskiy, V. M.; Smirnov, I. V.; Babain, V. A.

1999-01-01

A teritiary solvent containing chlorinated cobalt dicarbollide, polyethylene glycol and diphenylcarbamoylmethylphosphine oxide was evaluated in different non-nitroaromatic diluents for the separation of cesium, strontium, actinides and rare earth elements from acidic liquid radioactive waste. Decontamination factors of >95% for Cs, 99.7% for Sr, and 99.99% for actinides were achieved in four successive batch contacts using actual radioactive waste. Pilot plant testing in centrifugal contactors using simulated wastes, has demonstrated removal of >99% of all targeted ions.

Solvent/non-solvent sintering: a novel route to create porous microsphere scaffolds for tissue regeneration.

Science.gov (United States)

Brown, Justin L; Nair, Lakshmi S; Laurencin, Cato T

2008-08-01

Solvent/non-solvent sintering creates porous polymeric microsphere scaffolds suitable for tissue engineering purposes with control over the resulting porosity, average pore diameter, and mechanical properties. Five different biodegradable biocompatible polyphosphazenes exhibiting glass transition temperatures from -8 to 41 degrees C and poly (lactide-co-glycolide), (PLAGA) a degradable polymer used in a number of biomedical settings, were examined to study the versatility of the process and benchmark the process to heat sintering. Parameters such as: solvent/non-solvent sintering solution composition and submersion time effect the sintering process. PLAGA microsphere scaffolds fabricated with solvent/non-solvent sintering exhibited an interconnected porosity and pore size of 31.9% and 179.1 mum, respectively which was analogous to that of conventional heat sintered PLAGA microsphere scaffolds. Biodegradable polyphosphazene microsphere scaffolds exhibited a maximum interconnected porosity of 37.6% and a maximum compressive modulus of 94.3 MPa. Solvent/non-solvent sintering is an effective strategy for sintering polymeric microspheres, with a broad spectrum of glass transition temperatures, under ambient conditions making it an excellent fabrication route for developing tissue engineering scaffolds and drug delivery vehicles. (c) 2007 Wiley Periodicals, Inc.

Measurement and correlation of solubility of cefmenoxime hydrochloride in pure solvents and binary solvent mixtures

International Nuclear Information System (INIS)

Wang, Jinxiu; Xie, Chuang; Yin, Qiuxiang; Tao, Linggang; Lv, Jun; Wang, Yongli; He, Fang; Hao, Hongxun

2016-01-01

Highlights: • Solubility of cefmenoxime hydrochloride in pure and binary solvents was determined. • The experimental solubility data were correlated by thermodynamic models. • A model was employed to calculate the melting temperature of cefmenoxime hydrochloride. • Mixing thermodynamic properties of cefmenoxime hydrochloride were calculated. - Abstract: The solubility of cefmenoxime hydrochloride in pure solvents and binary solvent mixtures was measured at temperatures from (283.15 to 313.15) K by using the UV spectroscopic method. The results reveal that the solubility of cefmenoxime hydrochloride increases with increasing temperature in all solvent selected. The solubility of cefmenoxime hydrochloride reaches its maximum value when the mole fraction of isopropanol is 0.2 in the binary solvent mixtures of (isopropanol + water). The modified Apelblat equation and the NRTL model were successfully used to correlate the experimental solubility in pure solvents while the modified Apelblat equation, the CNIBS/R–K model and the Jouyban–Acree model were applied to correlate the solubility in binary solvent mixtures. In addition, the mixing thermodynamic properties of cefmenoxime hydrochloride in different solvents were also calculated based on the NRTL model and experimental solubility data.

Measurement and prediction of dabigatran etexilate mesylate Form II solubility in mono-solvents and mixed solvents

International Nuclear Information System (INIS)

Xiao, Yan; Wang, Jingkang; Wang, Ting; Ouyang, Jinbo; Huang, Xin; Hao, Hongxun; Bao, Ying; Fang, Wen; Yin, Qiuxiang

2016-01-01

Highlights: • Solubility of DEM Form II in mono-solvents and binary solvent mixtures was measured. • Regressed UNIFAC model was used to predict the solubility in solvent mixtures. • The experimental solubility data were correlated by different models. - Abstract: UV spectrometer method was used to measure the solubility data of dabigatran etexilate mesylate (DEM) Form II in five mono-solvents (methanol, ethanol, ethane-1,2-diol, DMF, DMAC) and binary solvent mixtures of methanol and ethanol in the temperature range from 287.37 K to 323.39 K. The experimental solubility data in mono-solvents were correlated with modified Apelblat equation, van’t Hoff equation and λh equation. GSM model and Modified Jouyban-Acree model were employed to correlate the solubility data in mixed solvent systems. And Regressed UNIFAC model was used to predict the solubility of DEM Form II in the binary solvent mixtures. Results showed that the predicted data were consistent with the experimental data.

Clarification of Solvent Effects on Discharge Products in Li-O2 Batteries through a Titration Method.

Science.gov (United States)

Lee, Young Joo; Kwak, Won-Jin; Sun, Yang-Kook; Lee, Yun Jung

2018-01-10

As a substitute for the current lithium-ion batteries, rechargeable lithium oxygen batteries have attracted much attention because of their theoretically high energy density, but many challenges continue to exist. For the development of these batteries, understanding and controlling the main discharge product Li 2 O 2 (lithium peroxide) are of paramount importance. Here, we comparatively analyzed the amount of Li 2 O 2 in the cathodes discharged at various discharge capacities and current densities in dimethyl sulfoxide (DMSO) and tetraethylene glycol dimethyl ether (TEGDME) solvents. The precise assessment entailed revisiting and revising the UV-vis titration analysis. The amount of Li 2 O 2 electrochemically formed in DMSO was less than that formed in TEGDME at the same capacity and even at a much higher full discharge capacity in DMSO than in TEGDME. On the basis of our analytical experimental results, this unexpected result was ascribed to the presence of soluble LiO 2 -like intermediates that remained in the DMSO solvent and the chemical transformation of Li 2 O 2 to LiOH, both of which originated from the inherent properties of the DMSO solvent.

A generalized method for alignment of block copolymer films: solvent vapor annealing with soft shear.

Science.gov (United States)

Qiang, Zhe; Zhang, Yuanzhong; Groff, Jesse A; Cavicchi, Kevin A; Vogt, Bryan D

2014-08-28

One of the key issues associated with the utilization of block copolymer (BCP) thin films in nanoscience and nanotechnology is control of their alignment and orientation over macroscopic dimensions. We have recently reported a method, solvent vapor annealing with soft shear (SVA-SS), for fabricating unidirectional alignment of cylindrical nanostructures. This method is a simple extension of the common SVA process by adhering a flat, crosslinked poly(dimethylsiloxane) (PDMS) pad to the BCP thin film. The impact of processing parameters, including annealing time, solvent removal rate and the physical properties of the PDMS pad, on the quality of alignment quantified by the Herman's orientational factor (S) is systematically examined for a model system of polystyrene-block-polyisoprene-block-polystyrene (SIS). As annealing time increases, the SIS morphology transitions from isotropic rods to highly aligned cylinders. Decreasing the rate of solvent removal, which impacts the shear rate imposed by the contraction of the PDMS, improves the orientation factor of the cylindrical domains; this suggests the nanostructure alignment is primarily induced by contraction of PDMS during solvent removal. Moreover, the physical properties of the PDMS controlled by the crosslink density impact the orientation factor by tuning its swelling extent during SVA-SS and elastic modulus. Decreasing the PDMS crosslink density increases S; this effect appears to be primarily driven by the changes in the solubility of the SVA-SS solvent in the PDMS. With this understanding of the critical processing parameters, SVA-SS has been successfully applied to align a wide variety of BCPs including polystyrene-block-polybutadiene-block-polystyrene (SBS), polystyrene-block-poly(N,N-dimethyl-n-octadecylammonium p-styrenesulfonate) (PS-b-PSS-DMODA), polystyrene-block-polydimethylsiloxane (PS-b-PDMS) and polystyrene-block-poly(2-vinlypyridine) (PS-b-P2VP). These results suggest that SVA-SS is a generalizable

Design and fabrication stable LNF contact for future IC application

International Nuclear Information System (INIS)

Bhuiyan, M M I; Bhuiyan, M; Rashid, M M; Ahmed, Sayem; Kajihara, M

2013-01-01

Enable the design of a small contact spring for applications requiring high density, high speed and high durability. A low normal force (LNF) contact spring with high performance is fabricated using a unique combined MEMS photo resist lithography and electro fine forming (EFF) technology. Reducing a total contact material cost of a connector, a high-Hertz stress with LNF contact will be a key technology in the future. Only radius R 5μm tip with 0.1N force contact provides an excellent electrical performance which is much sharper than conventional contact. 0.30million cycle's durability test was passed at 300μm displacement and the contact resistance was ≤50mΩ

B-DNA model systems in non-terran bio-solvents : Implications for structure, stability and replication

NARCIS (Netherlands)

Hamlin, Trevor A.; Poater, Jordi; Fonseca Guerra, Célia; Bickelhaupt, F. Matthias

2017-01-01

We have computationally analyzed a comprehensive series of Watson-Crick and mismatched B-DNA base pairs, in the gas phase and in several solvents, including toluene, chloroform, ammonia, methanol and water, using dispersion-corrected density functional theory and implicit solvation. Our analyses

Effects of solvent polarity on mutual polypropylene grafting by electron beam irradiation

International Nuclear Information System (INIS)

Geraldo, A.B.C.; Moura, E.; Somessari, E.S.R.; Silveira, C.G.; Paes, H.A.; Souza, C.A.; Fernandes, W.; Manzoli, J.E.

2011-01-01

Complete text of publication follows. Copolymerization by grafting is a process largely known and the advantages of modifying polymers by radiation includes superimposition of properties related to the backbone and the grafted chains in the absence of an initiator. This process produces low byproduct levels, costs and hazards. Since polypropylene is applied in many industrial and commercial sectors, the grafting process is an alternative to improve some of its physical and chemical properties. The aim of this work was to verify the effect of distinct organic solvents on polypropylene grafting process by mutual irradiation applying absorbed doses from 30 kGy to 100 kGy at dose rates of 2.2 kGy/s and 22.4 kGy/s. All process were performed in atmosphere air presence. Styrene was the monomer grafted on polymer substrate and some non-polar and polar organic solvents, like toluene, xylene, acetone, methanol and its homologous, were used at distinct concentrations. The grafted samples were evaluated by degree of styrene grafting (gravimetric determination) and the Mid-FTIR spectrophotometry. As a general behavior, the degree of grafting increases when absorbed dose values increase in a specific solvent until a maximum dose value (50-70 kGy), after this, the degree of grafting decreases. Moreover, the grafting process have high yields when protic polar solvents are used. These results suggest the grafting process does not have dependence of substrate swelling, that is expected when a non-polar substrate and a non-polar media are in contact. The grafting, in this case, can be related to the free radical generation at protic polar solvents in a first step of process mechanism; these reactive specimens start the reaction on substrate surface to allow the accessibility of monomer species to active sites. Some reaction mechanisms are proposed.

Cesium Concentration in MCU Solvent

International Nuclear Information System (INIS)

Walker, D

2006-01-01

During Modular Caustic-Side Solvent Extraction (CSSX) Unit (MCU) operations, Cs-137 concentrations in product streams will vary depending on the location in the process and on the recent process conditions. Calculations of cesium concentrations under a variety of operating conditions reveal the following: (1) Under nominal operations with salt solution feed containing 1.1 Ci Cs-137 per gallon, the maximum Cs-137 concentration in the process will occur in the strip effluent (SE) and equal 15-16.5 Ci/gal. (2) Under these conditions, the majority of the solvent will contain 0.005 to 0.01 Ci/gal, with a limited portion of the solvent in the contactor stages containing ∼4 Ci/gal. (3) When operating conditions yield product near 0.1 Ci Cs-137/gal in the decontaminated salt solution (DSS), the SE cesium concentration will be the same or lower than in nominal operations, but majority of the stripped solvent will increase to ∼2-3 Ci/gal. (4) Deviations in strip and waste stream flow rates cause the largest variations in cesium content: (a) If strip flow rates deviate by -30% of nominal, the SE will contain ∼23 Ci/gal, although the cesium content of the solvent will increase to only 0.03 Ci/gal; (b) If strip flow rate deviates by -77% (i.e., 23% of nominal), the SE will contain 54 Ci/gal and solvent will contain 1.65 Ci/gal. At this point, the product DSS will just reach the limit of 0.1 Ci/gal, causing the DSS gamma monitors to alarm; and (c) Moderate (+10 to +30%) deviations in waste flow rate cause approximately proportional increases in the SE and solvent cesium concentrations. Recovery from a process failure due to poor cesium stripping can achieve any low cesium concentration required. Passing the solvent back through the contactors while recycling DSS product will produce a ∼70% reduction during one pass through the contactors (assuming the stripping D value is no worse than 0.36). If the solvent is returned to the solvent hold tank (containing additional

Analysis of deep learning methods for blind protein contact prediction in CASP12.

Science.gov (United States)

Wang, Sheng; Sun, Siqi; Xu, Jinbo

2018-03-01

Here we present the results of protein contact prediction achieved in CASP12 by our RaptorX-Contact server, which is an early implementation of our deep learning method for contact prediction. On a set of 38 free-modeling target domains with a median family size of around 58 effective sequences, our server obtained an average top L/5 long- and medium-range contact accuracy of 47% and 44%, respectively (L = length). A complete implementation has an average accuracy of 59% and 57%, respectively. Our deep learning method formulates contact prediction as a pixel-level image labeling problem and simultaneously predicts all residue pairs of a protein using a combination of two deep residual neural networks, taking as input the residue conservation information, predicted secondary structure and solvent accessibility, contact potential, and coevolution information. Our approach differs from existing methods mainly in (1) formulating contact prediction as a pixel-level image labeling problem instead of an image-level classification problem; (2) simultaneously predicting all contacts of an individual protein to make effective use of contact occurrence patterns; and (3) integrating both one-dimensional and two-dimensional deep convolutional neural networks to effectively learn complex sequence-structure relationship including high-order residue correlation. This paper discusses the RaptorX-Contact pipeline, both contact prediction and contact-based folding results, and finally the strength and weakness of our method. © 2017 Wiley Periodicals, Inc.

Iodine removing method in organic solvent

International Nuclear Information System (INIS)

Suzuki, Takeo; Sakurai, Manabu

1988-01-01

Purpose: To effectively remove iodine in an organic solvent to thereby remove iodine in the solvent that can be re-used or put to purning treatment. Method: Organic solvent formed from wastes of nuclear facilities is mixed with basic lead acetate, or silica gel or activated carbon incorporated with such a compound to adsorb iodine in the organic solvent to the basic lead acetate. Then, iodine in the organic solvent is removed by separating to eliminate the basic lead acetate adsorbing iodine from the organic solvent or by passing the organic solvent through a tower or column charged or pre-coated with silica gel or activated carbon incorporated with lead acetate. By using basic lead acetate as the adsorbents, iodine can effective by adsorbed and eliminated. Thus, the possibility of circumstantial release of iodine can be reduced upon reusing or burning treatment of the organic solvent. (Kamimura, M.)

Sensibilidade do carrapato Boophilus microplus a solventes Sensibility of Boophilus microplus tick to solvents

Directory of Open Access Journals (Sweden)

Ana Carolina de Souza Chagas

2003-02-01

Full Text Available Os experimentos envolvendo o uso de acaricidas sintéticos ou naturais, geralmente necessitam da utilização de um solvente. Com a finalidade de verificar a sensibilidade do carrapato bovino Boophilus microplus a diferentes solventes, larvas e fêmeas ingurgitadas deste ectoparasito foram expostas a sete solventes em cinco diferentes concentrações, na ausência e presença de azeite de oliva. Os resultados mostraram que a utilização do azeite de oliva não produz resultados diferentes estatisticamente em testes de larvas com papel impregnado, fato não verificado em testes de imersão de adultos com compostos hidrofílicos. A mortalidade média causada pelos solventes foi menor nos testes com papel impregnado, aumentando nos testes de imersão de larvas e de adultos. Solventes de baixo peso molecular e pouca viscosidade como o álcool metílico e o álcool etílico, não interferiram na mortalidade média em testes biológicos de B. microplus, principalmente em concentrações inferiores a 76%.Experiments carried out with synthetic or natural acaricides usually use a solvent. To investigate the sensitivity of Boophilus microplus cattle tick to different solvents, larvae and engorged female were subjected to seven solvents in five different concentrations. It was done in the presence and absence of olive oil. The results showed that the utilization of olive oil doesn't produce different statistical results in impregnated paper larvae test. It did not happen in adults immersion test with hydrophilic compounds. The mean mortality caused by solvents was small in impregnated paper larvae test, increasing in immersion tests of larvae and adults. Solvents with low molecular weight and viscosity like ethyl alcohol and methyl alcohol did not cause interference in the mortality of B. microplus in biological tests, mainly in concentrations below 76%.

Contact effects analyzed by a parameter extraction method based on a single bottom-gate/top-contact organic thin-film transistor

Science.gov (United States)

Takagaki, Shunsuke; Yamada, Hirofumi; Noda, Kei

2018-03-01

Contact effects in organic thin-film transistors (OTFTs) were examined by using our previously proposed parameter extraction method from the electrical characteristics of a single staggered-type device. Gate-voltage-dependent contact resistance and channel mobility in the linear regime were evaluated for bottom-gate/top-contact (BGTC) pentacene TFTs with active layers of different thicknesses, and for pentacene TFTs with contact-doped layers prepared by coevaporation of pentacene and tetrafluorotetracyanoquinodimethane (F4TCNQ). The extracted parameters suggested that the influence of the contact resistance becomes more prominent with the larger active-layer thickness, and that contact-doping experiments give rise to a drastic decrease in the contact resistance and a concurrent considerable improvement in the channel mobility. Additionally, the estimated energy distributions of trap density in the transistor channel probably reflect the trap filling with charge carriers injected into the channel regions. The analysis results in this study confirm the effectiveness of our proposed method, with which we can investigate contact effects and circumvent the influences of characteristic variations in OTFT fabrication.

Next Generation Solvent Development for Caustic-Side Solvent Extraction of Cesium

Energy Technology Data Exchange (ETDEWEB)

Moyer, Bruce A. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Birdwell, Joseph F. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Bonnesen, Peter V. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Bruffey, Stephanie [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

2014-03-01

This report summarizes the FY 2010 and 2011 accomplishments at Oak Ridge National Laboratory (ORNL) in developing the Next Generation Caustic-Side Solvent Extraction (NG-CSSX) process, referred to commonly as the Next Generation Solvent (NGS), under funding from the U.S. Department of Energy, Office of Environmental Management (DOE-EM), Office of Technology Innovation and Development. The primary product of this effort is a process solvent and preliminary flowsheet capable of meeting a target decontamination factor (DF) of 40,000 for worst-case Savannah River Site (SRS) waste with a concentration factor of 15 or higher in the 18-stage equipment configuration of the SRS Modular Caustic-Side Solvent Extraction Unit (MCU). In addition, the NG-CSSX process may be readily adapted for use in the SRS Salt Waste Processing Facility (SWPF) or in supplemental tank-waste treatment at Hanford upon appropriate solvent or flowsheet modifications. Efforts in FY 2010 focused on developing a solvent composition and process flowsheet for MCU implementation. In FY 2011 accomplishments at ORNL involved a wide array of chemical-development activities and testing up through single-stage hydraulic and mass-transfer tests in 5-cm centrifugal contactors. Under subcontract from ORNL, Argonne National Laboratory (ANL) designed a preliminary flowsheet using ORNL cesium distribution data, and Tennessee Technological University confirmed a chemical model for cesium distribution ratios (DCs) as a function of feed composition. Inter laboratory efforts were coordinated with complementary engineering tests carried out (and reported separately) by personnel at Savannah River National Laboratory (SRNL) and Savannah River Remediation (SRR) with helpful advice by Parsons Engineering and General Atomics on aspects of possible SWPF implementation.

Selection and design of solvents

DEFF Research Database (Denmark)

Gani, Rafiqul

and design of solvents will be presented together with application examples. The selection problem is defined as finding known chemicals that match the desired functions of a solvent for a specified set of applications. The design problem is defined as finding the molecular structure (or mixture of molecules....... With increasing interest on issues such as waste, sustainability, environmental impact and green chemistry, the selection and design of solvents have become important problems that need to be addressed during chemical product-process design and development. Systematic methods and tools suitable for selection......) that match the desired functions of a solvent for a specified set of applications. Use of organic chemicals and ionic liquids as solvents will be covered....

Thermal reduction of graphene-oxide-coated cotton for oil and organic solvent removal

International Nuclear Information System (INIS)

Hoai, Nguyen To; Sang, Nguyen Nhat; Hoang, Tran Dinh

2017-01-01

Highlights: • A new method for preparation of reduced-graphene-oxide (RGO) coated cotton is proposed. • The RGO-Cotton composites were carefully characterized using many modern techniques. • RGO-Cotton exhibited superhydrophobicity and superolephilicity. • RGO-Cotton sponges can absorb many types of oils and organic solvents and can be recycled. - Abstract: The reduced-graphene-oxide (RGO)-coated cotton sponge (RGO-Cot) was prepared by simply heating a graphene-oxide (GO)-coated cotton sponge, which was fabricated by dipping a commercial cotton sponge into a GO dispersion, under vacuum at 200 °C for 2 h. The thus prepared RGO-Cot sponges exhibited superhydrophobicity and superoleophilicity, with a water contact angle of 151°. These RGO-Cot sponges could be used for removal of many types of oils and organic solvents as they exhibit absorption capacities in the range of 22–45 times their weight and good absorption recyclability.

Thermal reduction of graphene-oxide-coated cotton for oil and organic solvent removal

Energy Technology Data Exchange (ETDEWEB)

Hoai, Nguyen To, E-mail: hoaito@pvu.edu.vn; Sang, Nguyen Nhat; Hoang, Tran Dinh

2017-02-15

Highlights: • A new method for preparation of reduced-graphene-oxide (RGO) coated cotton is proposed. • The RGO-Cotton composites were carefully characterized using many modern techniques. • RGO-Cotton exhibited superhydrophobicity and superolephilicity. • RGO-Cotton sponges can absorb many types of oils and organic solvents and can be recycled. - Abstract: The reduced-graphene-oxide (RGO)-coated cotton sponge (RGO-Cot) was prepared by simply heating a graphene-oxide (GO)-coated cotton sponge, which was fabricated by dipping a commercial cotton sponge into a GO dispersion, under vacuum at 200 °C for 2 h. The thus prepared RGO-Cot sponges exhibited superhydrophobicity and superoleophilicity, with a water contact angle of 151°. These RGO-Cot sponges could be used for removal of many types of oils and organic solvents as they exhibit absorption capacities in the range of 22–45 times their weight and good absorption recyclability.

Hazardous solvent substitution

International Nuclear Information System (INIS)

Twitchell, K.E.

1995-01-01

This article is an overview of efforts at INEL to reduce the generation of hazardous wastes through the elimination of hazardous solvents. To aid in their efforts, a number of databases have been developed and will become a part of an Integrated Solvent Substitution Data System. This latter data system will be accessible through Internet

Comparison study of crosslink density determination in cured rubber

International Nuclear Information System (INIS)

El-sabbagh, S.H.; Yehia, A.A.

2005-01-01

The crosslink density is an important property affecting the major characteristics of cured rubber. The crosslink density can be determined by different methods such as: 1. Dynamic mechanical method using the data of stress-strain relationship. 2. Mooney-Rivlin equation 3. Swelling in organic solvents measurements using Flory-Rehner equation. The crosslink density calculated by the previous methods were discussed and compared with each other for cured NR, SBR and NBR. The obtained data showed that the dynamic-mechanical method can be considered as a simple and reliable method for determination of crosslink density for cured rubbers

Exact Analytic Result of Contact Value for the Density in a Modified Poisson-Boltzmann Theory of an Electrical Double Layer.

Science.gov (United States)

Lou, Ping; Lee, Jin Yong

2009-04-14

For a simple modified Poisson-Boltzmann (SMPB) theory, taking into account the finite ionic size, we have derived the exact analytic expression for the contact values of the difference profile of the counterion and co-ion, as well as of the sum (density) and product profiles, near a charged planar electrode that is immersed in a binary symmetric electrolyte. In the zero ionic size or dilute limit, these contact values reduce to the contact values of the Poisson-Boltzmann (PB) theory. The analytic results of the SMPB theory, for the difference, sum, and product profiles were compared with the results of the Monte-Carlo (MC) simulations [ Bhuiyan, L. B.; Outhwaite, C. W.; Henderson, D. J. Electroanal. Chem. 2007, 607, 54 ; Bhuiyan, L. B.; Henderson, D. J. Chem. Phys. 2008, 128, 117101 ], as well as of the PB theory. In general, the analytic expression of the SMPB theory gives better agreement with the MC data than the PB theory does. For the difference profile, as the electrode charge increases, the result of the PB theory departs from the MC data, but the SMPB theory still reproduces the MC data quite well, which indicates the importance of including steric effects in modeling diffuse layer properties. As for the product profile, (i) it drops to zero as the electrode charge approaches infinity; (ii) the speed of the drop increases with the ionic size, and these behaviors are in contrast with the predictions of the PB theory, where the product is identically 1.

Organic Solvent Tropical Report

International Nuclear Information System (INIS)

COWLEY, W.L.

2000-01-01

This report provides the basis for closing the organic solvent safety issue. Sufficient information is presented to conclude that risk posed by an unmitigated organic solvent fire is within risk evaluation guidelines

Measuring the relative hydrogen-bonding strengths of alcohols in aprotic organic solvents.

Science.gov (United States)

Tessensohn, Malcolm E; Lee, Melvyn; Hirao, Hajime; Webster, Richard D

2015-01-12

Voltammetric experiments with 9,10-anthraquinone and 1,4-benzoquinone performed under controlled moisture conditions indicate that the hydrogen-bond strengths of alcohols in aprotic organic solvents can be differentiated by the electrochemical parameter ΔEp (red) =|Ep (red(1)) -Ep (red(2)) |, which is the potential separation between the two one-electron reduction processes. This electrochemical parameter is inversely related to the strength of the interactions and can be used to differentiate between primary, secondary, tertiary alcohols, and even diols, as it is sensitive to both their steric and electronic properties. The results are highly reproducible across two solvents with substantially different hydrogen-bonding properties (CH3 CN and CH2 Cl2 ) and are supported by density functional theory calculations. This indicates that the numerous solvent-alcohol interactions are less significant than the quinone-alcohol hydrogen-bonding interactions. The utility of ΔEp (red) was illustrated by comparisons between 1) 3,3,3-trifluoro-n-propanol and 1,3-difluoroisopropanol and 2) ethylene glycol and 2,2,2-trifluoroethanol. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Normal Contacts of Lubricated Fractal Rough Surfaces at the Atomic Scale

NARCIS (Netherlands)

Solhjoo, Soheil; Vakis, Antonis I.

The friction of contacting interfaces is a function of surface roughness and applied normal load. Under boundary lubrication, this frictional behavior changes as a function of lubricant wettability, viscosity, and density, by practically decreasing the possibility of dry contact. Many studies on

Radiation processed polychloroprene-co-ethylene-propene diene terpolymer blends: Effect of radiation vulcanization on solvent transport kinetics

Energy Technology Data Exchange (ETDEWEB)

Dubey, K.A. [Radiation Technology Development Section, Bhabha Atomic Research Centre, Room No. S-1, HIRUP Building, Trombay, Mumbai 400 085 (India); Bhardwaj, Y.K. [Radiation Technology Development Section, Bhabha Atomic Research Centre, Room No. S-1, HIRUP Building, Trombay, Mumbai 400 085 (India)], E-mail: ykbhard@barc.gov.in; Chaudhari, C.V.; Kumar, Virendra; Goel, N.K.; Sabharwal, S. [Radiation Technology Development Section, Bhabha Atomic Research Centre, Room No. S-1, HIRUP Building, Trombay, Mumbai 400 085 (India)

2009-03-15

Blends of polychloroprene rubber (PCR) and ethylene propylene diene terpolymer rubber (EPDM) of different compositions were made and exposed to different gamma radiation doses. The radiation sensitivity and radiation vulcanization efficiency of blends was estimated by gel-content analysis, Charlesby-Pinner parameter determination and crosslinking density measurements. Gamma radiation induced crosslinking was most efficient for EPDM (p{sub 0}/q{sub 0} {approx} 0.08), whereas it was the lowest for blends containing 40% PCR (p{sub 0}/q{sub 0} {approx} 0.34). The vulcanized blends were characterized for solvent diffusion characteristics by following the swelling dynamics. Blends with higher PCR content showed anomalous swelling. The sorption and permeability of the solvent were not strictly in accordance with each other and the extent of variation in two parameters was found to be a function of blend composition. The {delta}G values for solvent diffusion were in the range -2.97 to -9.58 kJ/mol and indicated thermodynamically favorable sorption for all blends. These results were corroborated by dynamic swelling, experimental as well as simulated profiles and have been explained on the basis of correlation between crosslinking density, diffusion kinetics, thermodynamic parameters and polymer-polymer interaction parameter.

Densities and Excess Molar Volume for the Ternary Systems (1 ...

African Journals Online (AJOL)

NICO

2012-09-10

Sep 10, 2012 ... studied as 'green solvents' for organic reactions, combined with a catalyst to ... The physical properties of ILs such as density, viscosity, melting point, polarity and ... wide electrochemical window, high recyclability, good ionic.

Wet flue gas desulphurisation procedures and relevant solvents thermophysical properties determination

Directory of Open Access Journals (Sweden)

Živković Nikola V.

2014-01-01

Full Text Available In order to mitigate climate change, the priority task is to reduce emissions of greenhouse gases, including sulfur oxides, from stationary power plants. The legal framework of the European Union has limited the allowable emissions of gases with harmful effects and fulfillment of this obligation is also ahead of the Republic of Serbia in the following years. In this paper categorization of wet procedures for sulfur oxides removal is given. Wet procedure with the most widespread industrial application, lime/limestone process, has been described in detail. In addition, the procedures with chemical and physical absorption and solvent thermal regeneration, which recently gained more importance, have been presented. Experimentally determined thermophysical and transport properties of commercially used and alternative solvents, necessary for the equipment design and process optimization, are also given in the paper. The obtained values of densities and viscosities of pure chemicals - solvents, polyethylene glycol 200 (PEG 200, polyethylene glycol 400 (PEG 400, tetraethylene glycol dimethyl ether (TEGDMA, N-methyl-2-pyrolidon (NMP and dimethylaniline (DMA, measured at the atmospheric pressure, are presented as a function of temperature. [Projekat Ministarstva nauke Republike Srbije, br. 172063

Contact mechanics: contact area and interfacial separation from small contact to full contact

International Nuclear Information System (INIS)

Yang, C; Persson, B N J

2008-01-01

We present a molecular dynamics study of the contact between a rigid solid with a randomly rough surface and an elastic block with a flat surface. The numerical calculations mainly focus on the contact area and the interfacial separation from small contact (low load) to full contact (high load). For a small load the contact area varies linearly with the load and the interfacial separation depends logarithmically on the load. For a high load the contact area approaches the nominal contact area (i.e. complete contact), and the interfacial separation approaches zero. The numerical results have been compared with analytical theory and experimental results. They are in good agreement with each other. The present findings may be very important for soft solids, e.g. rubber, or for very smooth surfaces, where complete contact can be reached at moderately high loads without plastic deformation of the solids

Molecular Dynamics Simulations of a Flexible Polyethylene: A Protein-Like Behaviour in a Water Solvent

CERN Document Server

Kretov, D A

2005-01-01

We used molecular dynamics (MD) simulations to study the density and the temperature behaviour of a flexible polyethylene (PE) subjected to various heating conditions and to investigate the PE chain conformational changes in a water solvent. First, we have considered the influence of the heating process on the final state of the polymeric system and the sensitivity of its thermodynamic characteristics (density, energy, etc.) for different heating regimes. For this purpose three different simulations were performed: fast, moderate, and slow heating. Second, we have investigated the PE chain conformational dynamics in water solvent for various simulation conditions and various configurations of the environment. From the obtained results we have got the pictures of the PE dynamical motions in water. We have observed a protein-like behaviour of the PE chain, like that of the DNA and the proteins in water, and have also estimated the rates of the conformational changes. For the MD simulations we used the optimized...

Insecticide solvents: interference with insecticidal action.

Science.gov (United States)

Brattsten, L B; Wilkinson, C F

1977-06-10

Several commercial solvent mixtures commonly used as insecticide carriers in spray formulations increase by more than threefold the microsomal N-demethylation of p-chloro N-methylaniline in midgut preparations of southern army-worm (Spodoptera eridania) larvae exposed orally to the test solvents. Under laboratory conditions, the same solvent mixtures exhibit a protective action against the in vivo toxicity of the insecticide carbaryl to the larvae. The data are discussed with respect to possible solvent-insecticide interactions occurring under field conditions and, more broadly, to potential toxicological hazards of these solvents to humans.

Improving the Performances of Random Copolymer Based Organic Solar Cells by Adjusting the Film Features of Active Layers Using Mixed Solvents

Directory of Open Access Journals (Sweden)

Xiangwei Zhu

2015-12-01

Full Text Available A novel random copolymer based on donor–acceptor type polymers containing benzodithiophene and dithienosilole as donors and benzothiazole and diketopyrrolopyrrole as acceptors was designed and synthesized by Stille copolymerization, and their optical, electrochemical, charge transport, and photovoltaic properties were investigated. This copolymer with high molecular weight exhibited broad and strong absorption covering the spectra range from 500 to 800 nm with absorption maxima at around 750 nm, which would be very conducive to obtaining large short-circuits current densities. Unlike the general approach using single solvent to prepare the active layer film, mixed solvents were introduced to change the film feature and improve the morphology of the active layer, which lead to a significant improvement of the power conversion efficiency. These results indicate that constructing random copolymer with multiple donor and acceptor monomers and choosing proper mixed solvents to change the characteristics of the film is a very promising way for manufacturing organic solar cells with large current density and high power conversion efficiency.

Process for plutonium rextraction in aqueous solution from an organic solvent, especially for uranium plutonium partition

International Nuclear Information System (INIS)

Germain, M.; Gillet, B.; Pasquiou, J.Y.

1989-01-01

The organic solvent containing plutonium is contacted with an aqueous solution of a uranous salt, for instance uranous nitrate, and a hydroxylamine salt, for instance the nitrate. In these conditions uranous nitrate is a reducing agent of Pu III and hydroxylamine nitrate stabilizes Pu III and U IV in the aqueous phase. Performances are similar to these of the U IV-hydrazine nitrate without interference of hydrazine nitrate degradation products [fr

Physics and chemistry of an ionic liquid in some industrially important solvent media probed by physicochemical techniques

International Nuclear Information System (INIS)

Roy, Mahendra Nath; Banik, Ishani; Ekka, Deepak

2013-01-01

Highlights: ► Molecular interaction of Bu 4 PBF 4 in DMSO, DMA, and DMF has been studied. ► More ion–solvent interaction between Bu 4 PBF 4 and DMSO. ► Ion–solvent interaction dominate over ion–ion interaction in the studied solutions. - Abstract: Electrolytic conductivities (Λ), densities (ρ), viscosities (η), and ultrasonic speed (u) of an ionic liquid (IL) tetrabutylphosphonium tetrafluoroborate [Bu 4 PBF 4 ] have been studied in dimethylsulfoxide (DMSO), dimethylacetamide (DMA), and dimethylformamide (DMF) at T = 298.15 K. The limiting molar conductivity (Λ 0 ), the association constant (K A ), and the distance of closest approach of ions (R) have been evaluated using the Fuoss conductance equation (1978). The molar conductivities observed were explained by the formation of ion-pairs (M + + X − ↔ MX). The Walden product is obtained and discussed. Ion–solvent interactions have been interpreted in terms of apparent molar volumes (φ V ) and viscosity B-coefficients which are obtained from the results supplemented with densities and viscosities, respectively. The limiting apparent molar volumes (φ V 0 ), experimental slopes (S V ∗ ) derived from the Masson equation and viscosity A and B coefficients using the Jones–Dole equation have been interpreted in terms of ion–ion and ion–solvent interactions respectively. The adiabatic compressibility (β) has been evaluated using the ultrasonic speed (u) values. Finally values of the limiting partial molar adiabatic compressibility (φ K 0 ) are calculated and discussed.

A Germanium Back Contact Type Thermophotovoltaic Cell

International Nuclear Information System (INIS)

Nagashima, Tomonori; Okumura, Kenichi; Yamaguchi, Masafumi

2007-01-01

A Ge back contact type photovoltaic cell has been proposed to reduce resistance loss for high current densities in thermophotovoltaic systems. The back contact structure requires less surface recombination velocities than conventional structures with front grid contacts. A SiO2/SiNx double anti-reflection coating including a high refractive index SiNx layer was studied. The SiNx layer has an enough passivation effect to obtain high efficiency. The quantum efficiency of the Ge cell was around 0.8 in the 800-1600 nm wavelength range. The conversion efficiency for infrared lights was estimated at 18% for a blackbody surface and 25% for a selective emitter by using the quantum efficiency and a simulation analysis

Molecular simulation of CO chemisorption on Co(0001) in presence of supercritical fluid solvent: A potential of mean force study

Energy Technology Data Exchange (ETDEWEB)

Asiaee, Alireza; Benjamin, Kenneth M., E-mail: kenneth.benjamin@sdsmt.edu [Department of Chemical and Biological Engineering, South Dakota School of Mines and Technology, 501 E. Saint Joseph St., Rapid City, South Dakota 57701 (United States)

2016-08-28

For several decades, heterogeneous catalytic processes have been improved through utilizing supercritical fluids (SCFs) as solvents. While numerous experimental studies have been established across a range of chemistries, such as oxidation, pyrolysis, amination, and Fischer-Tropsch synthesis, still there is little fundamental, molecular-level information regarding the role of the SCF on elementary heterogeneous catalytic steps. In this study, the influence of hexane solvent on the adsorption of carbon monoxide on Co(0001), as the first step in the reaction mechanism of many processes involving syngas conversion, is probed. Simulations are performed at various bulk hexane densities, ranging from ideal gas conditions (no SCF hexane) to various near- and super-critical hexane densities. For this purpose, both density functional theory and molecular dynamics simulations are employed to determine the adsorption energy and free energy change during CO chemisorption. Potential of mean force calculations, utilizing umbrella sampling and the weighted histogram analysis method, provide the first commentary on SCF solvent effects on the energetic aspects of the chemisorption process. Simulation results indicate an enhanced stability of CO adsorption on the catalyst surface in the presence of supercritical hexane within the reduced pressure range of 1.0–1.5 at a constant temperature of 523 K. Furthermore, it is shown that the maximum stability of CO in the adsorbed state as a function of supercritical hexane density at 523 K nearly coincides with the maximum isothermal compressibility of bulk hexane at this temperature.

Tunable solvation effects on the size-selective fractionation of metal nanoparticles in CO2 gas-expanded solvents.

Science.gov (United States)

Anand, Madhu; McLeod, M Chandler; Bell, Philip W; Roberts, Christopher B

2005-12-08

This paper presents an environmentally friendly, inexpensive, rapid, and efficient process for size-selective fractionation of polydisperse metal nanoparticle dispersions into multiple narrow size populations. The dispersibility of ligand-stabilized silver and gold nanoparticles is controlled by altering the ligand tails-solvent interaction (solvation) by the addition of carbon dioxide (CO2) gas as an antisolvent, thereby tailoring the bulk solvent strength. This is accomplished by adjusting the CO2 pressure over the liquid, resulting in a simple means to tune the nanoparticle precipitation by size. This study also details the influence of various factors on the size-separation process, such as the types of metal, ligand, and solvent, as well as the use of recursive fractionation and the time allowed for settling during each fractionation step. The pressure range required for the precipitation process is the same for both the silver and gold particles capped with dodecanethiol ligands. A change in ligand or solvent length has an effect on the interaction between the solvent and the ligand tails and therefore the pressure range required for precipitation. Stronger interactions between solvent and ligand tails require greater CO2 pressure to precipitate the particles. Temperature is another variable that impacts the dispersibility of the nanoparticles through changes in the density and the mole fraction of CO2 in the gas-expanded liquids. Recursive fractionation for a given system within a particular pressure range (solvent strength) further reduces the polydispersity of the fraction obtained within that pressure range. Specifically, this work utilizes the highly tunable solvent properties of organic/CO2 solvent mixtures to selectively size-separate dispersions of polydisperse nanoparticles (2 to 12 nm) into more monodisperse fractions (+/-2 nm). In addition to providing efficient separation of the particles, this process also allows all of the solvent and

Encapsulation of low density plastic foam materials for the fast ignition realization experiment (FIREX). Control of microstructure and density

International Nuclear Information System (INIS)

Nagai, Keiji; Yang, H.; Iwamoto, A.

2008-10-01

Development of foam capsule fabrication for cryogenically cooled fuel targets is overviewed in the present paper. The fabrication development was initiated as a part of the Fast Ignition Realization Experiment (FIREX) Project at the ILE, Osaka University in the way of bilateral collaboration between Osaka University and National Institute for Fusion Science (NIFS). A foam cryogenic target was designed where low-density foam shells with a conical light guide will be cooled down to the cryogenic temperature and will be fueled through a narrow pipe. The required diameter and thickness of the capsule are 500 μm and 20 μm, respectively. The material should be low-density plastics foam. We have prepared such capsules using 1) mixtureing a new material of (phloroglucinolcarboxylic acid)/formalin (PF) linear polymer to control kinematic viscosity of the precursor, 2) phase-transfer-catalyzed gelation process to keep density matching of three phases of the emulsion. 3) non-volatile silicone oil as outer oil of emulsion in order to prevent hazard halogenated hydrocarbon and flammable mineral oil. The obtained foam capsule had fine structure of 180 nm (outer surface) to 220 nm (inner surface) and uniform thickness reaching to resolution limit of optical analysis (∼0.5 μm). A small hole was made before the solvent exchange and the drying process to prevent distortion due to volume changes. The density of dried foam was 0.29 g/cm 3 . After attaching the petawatt laser guiding cone and fueling glass tube, poly([2,2]paracyclophane) was coated on the foam surface and supplied for a fueling test of cryogenic hydrogen. Generally, lower density is from larger pore, then precise control of thickness and its encapsulation becomes more difficult. We have clarified the relation between pore size and preparation conditions using several precursor materials, and revealed how to control pore size of low density foams, where the solvent affinity for the polymer chain plays fundamental

Controlling of density uniformity of polyacrylate foams

International Nuclear Information System (INIS)

Shan Wenwen; Yuan Baohe; Wang Yanhong; Xu Jiayun; Zhang Lin

2010-01-01

The density non-uniformity existing in most low-density foams will affect performance of the foams. The trimethylolpropane trimethacrylate (TMPTA) foam targets were prepared and controlling methods of the foams, density uniformity were explored together with its forming mechanism. It has been found that the UV-light with high intensity can improve the distribution uniformity of the free radicals induced by UV photons in the solvents, thus improve the density uniformity of the foams. In addition, container wall would influence the concentration distribution of the solution, which affects the density uniformity of the foams. Thus, the UV-light with high intensity was chosen together with polytetrafluoroethylene molds instead of glass molds to prepare the foams with the density non-uniformity less than 10%. β-ray detection technology was used to measure the density uniformity of the TMPTA foams with the density in the range of 10 to 100 mg · cm -3 , and the results show that the lower the foam density is, the worse the density uniformity is. (authors)

Innovative eco-friendly bio- solvent for combating sea surface and sedimented oil pollution

Science.gov (United States)

Theodorou, Paraskevas

2017-04-01

The combating of oil spill at sea surface by chemical dispersants accelerates the evaporation and disperse the oil into the water column, where it is broken down by natural processes and/or is sedimented at the sea bottom, especially at near coastal shallow areas, ports and marinas. The usual methodology for cleaning the sedimented oil from the sea bottom is mainly carried out via excavation and dumping of the polluted sediment into deeper sea areas, where the contamination is transferred from one area to another. The eco-friendly bio-solvent MSL Aqua 250 is an innovative new solution based mainly on natural constituents. The action mechanism and the effectiveness of this eco-friendly solvent is based on the high surface tension process. Organic compounds, including hydrocarbons upon coming in contact with MSL Aqua 250 solvent generate a significant surface tension reaction, which is able to alter the organic compounds to liquid form and then to drastically evaporate it. The use of MSL Aqua 250 solvent, both at sea surface and at the bottom, has the following advantages compared to the dispersants: • Efficient solution without transferring the pollution from sea surface to the water column and to the bottom or disturbing the Aquatic Eco System. • Non-Toxic. • Environmentally friendly with a restoration of marine life in the Eco System. • Cost effective. The MSL Aqua 250 solvent has been tested in cooperation with the Cyprus Department of Fisheries and Marine Research and the Technological University of Cyprus and used during the years 2015 and 2016 in marinas and fishing shelters in Cyprus faced oil pollution, with high concentration in the sea water and at the sea bottom of chemical parameters (BOD5, COD, FOG, TKN, TP, TPH), with excellent results.

Wetting behavior of nonpolar nanotubes in simple dipolar liquids for varying nanotube diameter and solute-solvent interactions

Energy Technology Data Exchange (ETDEWEB)

Rana, Malay Kumar; Chandra, Amalendu, E-mail: amalen@iitk.ac.in [Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208016 (India)

2015-01-21

Atomistic simulations of model nonpolar nanotubes in a Stockmayer liquid are carried out for varying nanotube diameter and nanotube-solvent interactions to investigate solvophobic interactions in generic dipolar solvents. We have considered model armchair type single-walled nonpolar nanotubes with increasing radii from (5,5) to (12,12). The interactions between solute and solvent molecules are modeled by the well-known Lennard-Jones and repulsive Weeks-Chandler-Andersen potentials. We have investigated the density profiles and microscopic arrangement of Stockmayer molecules, orientational profiles of their dipole vectors, time dependence of their occupation, and also the translational and rotational motion of solvent molecules in confined environments of the cylindrical nanopores and also in their external peripheral regions. The present results of structural and dynamical properties of Stockmayer molecules inside and near atomistically rough nonpolar surfaces including their wetting and dewetting behavior for varying interactions provide a more generic picture of solvophobic effects experienced by simple dipolar liquids without any specific interactions such as hydrogen bonds.

Estimation of the Critical Temperatures of Some More Deep Eutectic Solvents from Their Surface Tensions

Directory of Open Access Journals (Sweden)

Yizhak Marcus

2018-01-01

Full Text Available The critical temperatures of two dozen deep eutectic solvents, for only some of which these have been estimated previously, were estimated from the temperature dependences of their surface tensions and densities available in the literature according to the Eötvös and the Guggenheim expressions.

A fully discrete energy stable scheme for a phase filed moving contact line model with variable densities and viscosities

KAUST Repository

Zhu, Guangpu

2018-01-26

In this paper, a fully discrete scheme which considers temporal and spatial discretizations is presented for the coupled Cahn-Hilliard equation in conserved form with the dynamic contact line condition and the Navier-Stokes equation with the generalized Navier boundary condition. Variable densities and viscosities are incorporated in this model. A rigorous proof of energy stability is provided for the fully discrete scheme based on a semi-implicit temporal discretization and a finite difference method on the staggered grids for the spatial discretization. A splitting method based on the pressure stabilization is implemented to solve the Navier-Stokes equation, while the stabilization approach is also used for the Cahn-Hilliard equation. Numerical results in both 2-D and 3-D demonstrate the accuracy, efficiency and decaying property of discrete energy of the proposed scheme.

Next Generation Solvent (NGS): Development for Caustic-Side Solvent Extraction of Cesium

Energy Technology Data Exchange (ETDEWEB)

Moyer, Bruce A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Birdwell, Jr, Joseph F. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Bonnesen, Peter V. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Bruffey, Stephanie H. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Delmau, Laetitia Helene [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Duncan, Nathan C. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Ensor, Dale [Tennessee Technological Univ., Cookeville, TN (United States); Hill, Talon G. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Lee, Denise L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Rajbanshi, Arbin [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Roach, Benjamin D. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Szczygiel, Patricia L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Sloop, Jr., Frederick V. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Stoner, Erica L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Williams, Neil J. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2014-03-01

This report summarizes the FY 2010 and 2011 accomplishments at Oak Ridge National Laboratory (ORNL) in developing the Next Generation Caustic-Side Solvent Extraction (NG-CSSX) process, referred to commonly as the Next Generation Solvent (NGS), under funding from the U.S. Department of Energy, Office of Environmental Management (DOE-EM), Office of Technology Innovation and Development. The primary product of this effort is a process solvent and preliminary flowsheet capable of meeting a target decontamination factor (DF) of 40,000 for worst-case Savannah River Site (SRS) waste with a concentration factor of 15 or higher in the 18-stage equipment configuration of the SRS Modular Caustic-Side Solvent Extraction Unit (MCU). In addition, the NG-CSSX process may be readily adapted for use in the SRS Salt Waste Processing Facility (SWPF) or in supplemental tank-waste treatment at Hanford upon appropriate solvent or flowsheet modifications. Efforts in FY 2010 focused on developing a solvent composition and process flowsheet for MCU implementation. In FY 2011 accomplishments at ORNL involved a wide array of chemical-development activities and testing up through single-stage hydraulic and mass-transfer tests in 5-cm centrifugal contactors. Under subcontract from ORNL, Argonne National Laboratory (ANL) designed a preliminary flowsheet using ORNL cesium distribution data, and Tennessee Technological University confirmed a chemical model for cesium distribution ratios (DCs) as a function of feed composition. Interlaboratory efforts were coordinated with complementary engineering tests carried out (and reported separately) by personnel at Savannah River National Laboratory (SRNL) and Savannah River Remediation (SRR) with helpful advice by Parsons Engineering and General Atomics on aspects of possible SWPF implementation.

Solvent exchange-induced in situ forming gel comprising ethyl cellulose-antimicrobial drugs.

Science.gov (United States)

Phaechamud, Thawatchai; Mahadlek, Jongjan

2015-10-15

Solvent-exchanged in situ forming gel is a drug delivery system which is in sol form before administration. When it contacts with the body fluid, then the water miscible organic solvent dissipates and water penetrates into the system, leading the polymer precipitation as in situ gel at the site of injection. The aim of this research was to study the parameters affecting the gel properties, drug release and antimicrobial activities of the in situ forming gels prepared from ethyl cellulose (EC) dissolved in N-methyl pyrrolidone (NMP) to deliver the antimicrobial agents (doxycycline hyclate, metronidazole and benzyl peroxide) for periodontitis treatment. The gel appearance, pH, viscosity, rheology, syringeability, gel formation, rate of water diffusion into the gels, in vitro degradation, drug release behavior and antimicrobial activities against Staphylococcus aureus, Escherichia coli, Candida albicans, Streptococcus mutans and Porphyrommonas gingivalis were determined. Increasing the amount of EC increased the viscosity of system while still exhibiting Newtonian flow and increased the work of syringeability whereas decreased the releasing of drug. The system transformed into the rigid gel formation after being injected into the simulated gingival crevicular fluid. The developed systems containing 5% w/w antimicrobial agent showed the antimicrobial activities against all test bacteria. Thus the developed solvent exchange-induced in situ forming gels comprising EC-antimicrobial drugs exhibited potential use for periodontitis treatment. Copyright © 2015 Elsevier B.V. All rights reserved.

Carbon nanotube embedded PVDF membranes: Effect of solvent composition on the structural morphology for membrane distillation

Science.gov (United States)

Mapunda, Edgar C.; Mamba, Bhekie B.; Msagati, Titus A. M.

2017-08-01

Rapid population increase, growth in industrial and agricultural sectors and global climate change have added significant pressure on conventional freshwater resources. Tapping freshwater from non-conventional water sources such as desalination and wastewater recycling is considered as sustainable alternative to the fundamental challenges of water scarcity. However, affordable and sustainable technologies need to be applied for the communities to benefit from the treatment of non-conventional water source. Membrane distillation is a potential desalination technology which can be used sustainably for this purpose. In this work multi-walled carbon nanotube embedded polyvinylidene fluoride membranes for application in membrane distillation desalination were prepared via non-solvent induced phase separation method. The casting solution was prepared using mixed solvents (N, N-dimethylacetamide and triethyl phosphate) at varying ratios to study the effect of solvent composition on membrane morphological structures. Membrane morphological features were studied using a number of techniques including scanning electron microscope, atomic force microscope, SAXSpace tensile strength analysis, membrane thickness, porosity and contact angle measurements. It was revealed that membrane hydrophobicity, thickness, tensile strength and surface roughness were increasing as the composition of N, N-dimethylacetamide in the solvent was increasing with maximum values obtained between 40 and 60% N, N-dimethylacetamide. Internal morphological structures were changing from cellular structures to short finger-like and sponge-like pores and finally to large macro void type of pores when the amount of N, N-dimethylacetamide in the solvent was changed from low to high respectively. Multi-walled carbon nanotube embedded polyvinylidene fluoride membranes of desired morphological structures and physical properties can be synthesized by regulating the composition of solvents used to prepare the

Computer Aided Solvent Selection and Design Framework

DEFF Research Database (Denmark)

Mitrofanov, Igor; Conte, Elisa; Abildskov, Jens

and computer-aided tools and methods for property prediction and computer-aided molecular design (CAMD) principles. This framework is applicable for solvent selection and design in product design as well as process design. The first module of the framework is dedicated to the solvent selection and design...... in terms of: physical and chemical properties (solvent-pure properties); Environment, Health and Safety (EHS) characteristic (solvent-EHS properties); operational properties (solvent–solute properties). 3. Performing the search. The search step consists of two stages. The first is a generation and property...... identification of solvent candidates using special software ProCAMD and ProPred, which are the implementations of computer-aided molecular techniques. The second consists of assigning the RS-indices following the reaction–solvent and then consulting the known solvent database and identifying the set of solvents...

Improvements in solvent extraction columns

International Nuclear Information System (INIS)

Aughwane, K.R.

1987-01-01

Solvent extraction columns are used in the reprocessing of irradiated nuclear fuel. For an effective reprocessing operation a solvent extraction column is required which is capable of distributing the feed over most of the column. The patent describes improvements in solvent extractions columns which allows the feed to be distributed over an increased length of column than was previously possible. (U.K.)

Gas separation by composite solvent-swollen membranes

Science.gov (United States)

Matson, Stephen L.; Lee, Eric K. L.; Friesen, Dwayne T.; Kelly, Donald J.

1989-01-01

There is disclosed a composite immobulized liquid membrane of a solvent-swollen polymer and a microporous organic or inorganic support, the solvent being at least one highly polar solvent containing at least one nitrogen, oxygen, phosphorous or sulfur atom, and having a boiling point of at least 100.degree. C. and a specified solubility parameter. The solvent or solvent mixture is homogeneously distributed through the solvent-swollen polymer from 20% to 95% by weight. The membrane is suitable for acid gas scrubbing and oxygen/nitrogen separation.

Gas separation by composite solvent-swollen membranes

Science.gov (United States)

Matson, S.L.; Lee, E.K.L.; Friesen, D.T.; Kelly, D.J.

1989-04-25

There is disclosed a composite immobilized liquid membrane of a solvent-swollen polymer and a microporous organic or inorganic support, the solvent being at least one highly polar solvent containing at least one nitrogen, oxygen, phosphorus or sulfur atom, and having a boiling point of at least 100 C and a specified solubility parameter. The solvent or solvent mixture is homogeneously distributed through the solvent-swollen polymer from 20% to 95% by weight. The membrane is suitable for acid gas scrubbing and oxygen/nitrogen separation. 3 figs.

Liquid holdup in turbulent contact absorber

International Nuclear Information System (INIS)

Haq, A.; Zaman, M.; Inayat, M.H.; Chughtai, I.R.

2009-01-01

Dynamic liquid holdup in a turbulent contact absorber was obtained through quick shut off valves technique. Experiments were carried out in a Perspex column. Effects of liquid velocity, gas velocity, packing diameter packing density and packing height on dynamic liquid holdup were studied. Hollow spherical high density polyethylene (HDPE) balls were used as inert fluidized packing. Experiments were performed at practical range of liquid and gas velocities. Holdup was calculated on the basis of static bed height. Liquid holdup increases with increasing both liquid and gas velocities both for type 1 and type 2 modes of fluidization. Liquid holdup increases with packing density. No effect of dia was observed on liquid holdup. (author)

Processing of polymers using reactive solvents

NARCIS (Netherlands)

Lemstra, P.J.; Kurja, J.; Meijer, H.E.H.; Meijer, H.E.H.

1997-01-01

A review with many refs. on processing of polymers using reactive solvents including classification of synthetic polymers, guidelines for the selection of reactive solvents, basic aspects of processing, examples of intractable and tractable polymer/reactive solvent system

Results Of The Extraction-Scrub-Strip Testing Using An Improved Solvent Formulation And Salt Waste Processing Facility Simulated Waste

International Nuclear Information System (INIS)

Peters, T.; Washington, A.; Fink, S.

2012-01-01

The Office of Waste Processing, within the Office of Technology Innovation and Development, is funding the development of an enhanced solvent - also known as the next generation solvent (NGS) - for deployment at the Savannah River Site to remove cesium from High Level Waste. The technical effort is a collaborative effort between Oak Ridge National Laboratory (ORNL) and Savannah River National Laboratory (SRNL). As part of the program, the Savannah River National Laboratory (SRNL) has performed a number of Extraction-Scrub-Strip (ESS) tests. These batch contact tests serve as first indicators of the cesium mass transfer solvent performance with actual or simulated waste. The test detailed in this report used simulated Tank 49H material, with the addition of extra potassium. The potassium was added at 1677 mg/L, the maximum projected (i.e., a worst case feed scenario) value for the Salt Waste Processing Facility (SWPF). The results of the test gave favorable results given that the potassium concentration was elevated (1677 mg/L compared to the current 513 mg/L). The cesium distribution value, DCs, for extraction was 57.1. As a comparison, a typical D Cs in an ESS test, using the baseline solvent formulation and the typical waste feed, is ∼15. The Modular Caustic Side Solvent Extraction Unit (MCU) uses the Caustic-Side Solvent Extraction (CSSX) process to remove cesium (Cs) from alkaline waste. This process involves the use of an organic extractant, BoBCalixC6, in an organic matrix to selectively remove cesium from the caustic waste. The organic solvent mixture flows counter-current to the caustic aqueous waste stream within centrifugal contactors. After extracting the cesium, the loaded solvent is stripped of cesium by contact with dilute nitric acid and the cesium concentrate is transferred to the Defense Waste Processing Facility (DWPF), while the organic solvent is cleaned and recycled for further use. The Salt Waste Processing Facility (SWPF), under

40 CFR Table 4 to Subpart Oooo of... - Default Organic HAP Mass Fraction for Solvents and Solvent Blends

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 12 2010-07-01 2010-07-01 true Default Organic HAP Mass Fraction for... 63—Default Organic HAP Mass Fraction for Solvents and Solvent Blends You may use the mass fraction... formulation data. Solvent/solvent blend CAS. No. Averageorganic HAP mass fraction Typical organic HAP, percent...

Biodegradation of Chlorinated Solvents: Reactions near DNAPL and Enzyme Function

Energy Technology Data Exchange (ETDEWEB)

McCarty, P. L.; Spormann, Alfred M.; Criddle, Craig, S.

2003-12-11

three to five times, leading to a more rapid clean-up of the DNAPL zone. The most favored electron donor to add is one which partitions well with the chlorinated solvent or can be concentrated near it. Unfortunately, an ideal electron donor, such as vegetable oil, is difficult to introduce and mix with DNAPL in the ground, doing this properly remains an engineering challenge. Numerical model studies have indicated that several factors may significantly influence the rate and extent of enhancement, including the inhibitory effects of PCE and cDCE, the level of ED concentration, DNAPL configuration, and competition for ED. Such factors need to be considered when contemplating engineered DNAPL bioremediation. Pseudomonas stuzeri KC is an organism that transforms CT to carbon dioxide and chloride without the formation of the hazardous intermediate, chloroform. This is accomplished by production and secretion of a molecule called PDTC. This study was direct ed towards determining how PDTC works. Cu (II) at a ratio of 1:1 Cu to PDTC was found to result in the most rapid CT transformation, confirming that the PDTC-Cu complex is both a reactant and a catalyst in CT transformation. CT degradation requires that the PDTC be in a reduced form, which is generated by contact with cell components. Fe(II) inhibits CT transformation by PDTC. Studies indicated that this inhibition is enhanced by some compound or factor in the supernatant with molecular weight greater than 10,000 Da. We have made progress in determining what this factor might be, but have not yet been able to identify it. In related studies, we found that CT transformation by another organism, Shewanella oneidensis MR1, also involves an excreted factor, but this factor is different from PDTC and results in chloroform transformation as an intermediate. Our studies have indicated that this factor is similar to vitamin K2, and we have also confirmed that vitamin K2 does transform C T into chloroform.

Biodegradation of Chlorinated Solvents: Reactions near DNAPL and Enzyme Function

International Nuclear Information System (INIS)

McCarty, P. L.; Spormann, Alfred M.; Criddle, Craig S.

2003-01-01

three to five times, leading to a more rapid clean-up of the DNAPL zone. The most favored electron donor to add is one which partitions well with the chlorinated solvent or can be concentrated near it. Unfortunately, an ideal electron donor, such as vegetable oil, is difficult to introduce and mix with DNAPL in the ground, doing this properly remains an engineering challenge. Numerical model studies have indicated that several factors may significantly influence the rate and extent of enhancement, including the inhibitory effects of PCE and cDCE, the level of ED concentration, DNAPL configuration, and competition for ED. Such factors need to be considered when contemplating engineered DNAPL bioremediation. Pseudomonas stuzeri KC is an organism that transforms CT to carbon dioxide and chloride without the formation of the hazardous intermediate, chloroform. This is accomplished by production and secretion of a molecule called PDTC. This study was direct ed towards determining how PDTC works. Cu (II) at a ratio of 1:1 Cu to PDTC was found to result in the most rapid CT transformation, confirming that the PDTC-Cu complex is both a reactant and a catalyst in CT transformation. CT degradation requires that the PDTC be in a reduced form, which is generated by contact with cell components. Fe(II) inhibits CT transformation by PDTC. Studies indicated that this inhibition is enhanced by some compound or factor in the supernatant with molecular weight greater than 10,000 Da. We have made progress in determining what this factor might be, but have not yet been able to identify it. In related studies, we found that CT transformation by another organism, Shewanella oneidensis MR1, also involves an excreted factor, but this factor is different from PDTC and results in chloroform transformation as an intermediate. Our studies have indicated that this factor is similar to vitamin K2, and we have also confirmed that vitamin K2 does transform C T into chloroform

Effects of solvent and structure on the reactivity of 6-substituted nicotinic acids with diazodiphenylmethane in aprotic solvents

Directory of Open Access Journals (Sweden)

BRATISLAV Ž. JOVANOVIĆ

2009-12-01

Full Text Available The rate constants for the reactions of diazodiphenylmethane (DDM with 6-substituted nicotinic acids in aprotic solvents at 30 °C were determined. The obtained second order rate constants in aprotic solvents, together with literature data for benzoic and nicotinic acids in protic solvents, were used for the calculation of solvent effects, employing the Kamlet-Taft solvatochromic equation (linear solvation energy relationship – LSER in the form: log k = log k0 + s* + a + b. The correlations of the kinetic data were performed by means of multiple linear regression analysis taking appropriate solvent parameters. The sign of the equation coefficients (s, a and b were in agreement with the postulated reaction mechanism, and the mode of the solvent influences on the reaction rate is discussed based on the correlation results. A similar contribution of the non-specific solvent effect and electrophilic solvation was observed for all acids, while the highest contribution of nucleophilic solvation was influenced by their high acidity. Correlation analysis of the rate data with substituent p parameters in an appropriate solvent using the Hammett equation was also performed. The substituent effect on the acid reactivity was higher in aprotic solvents of higher dipolarity/polarizability. The mode of the transmission of the substituent effect is discussed in light of the contribution of solute–solvent interaction on the acid reactivity.

Mercury extraction by the TRUEX process solvent. II. Selective partitioning of mercury from co-extracted actinides in a simulated acidic ICPP waste stream

International Nuclear Information System (INIS)

Brewer, K.N.; Herbst, R.S.; Tranter, T.J.; Todd, T.A.

1995-01-01

The TRUEX process is being evaluated at the Idaho Chemical Processing Plant (ICPP) as a means to partition the actinides from acidic sodium-bearing waste (SBW). The mercury content of this waste averages 1 g/l. Because the chemistry of mercury has not been extensively evaluated in the TRUEX process, mercury was singled out as an element of interest. Radioactive mercury, 203 Hg, was spiked into a simulated solution of SBW containing 1 g/l mercury. Successive extraction batch contacts with the mercury spiked waste and successive scrubbing and stripping batch contacts of the mercury loaded TRUEX solvent (0.2 M CMPO-1.4 M TBP in dodecane) show that mercury will extract into and strip from the solvent. The extraction distribution coefficient for mercury, as HgCl 2 , from SBW having a nitric acid concentration of 1.4 M and a chloride concentration of 0.035 M was found to be 3. The stripping distribution coefficient was found to be 0.5 with 5 M HNO 3 and 0.077 with 0.25 M Na 2 CO 3 . Because experiments described here show that mercury can be extracted from SBW and stripped from the solvent, a process has been developed to partition mercury from the actinides in SBW. 10 refs., 3 figs., 10 tabs

Lid opening and conformational stability of T1 Lipase is mediated by increasing chain length polar solvents

Directory of Open Access Journals (Sweden)

Jonathan Maiangwa

2017-05-01

Full Text Available The dynamics and conformational landscape of proteins in organic solvents are events of potential interest in nonaqueous process catalysis. Conformational changes, folding transitions, and stability often correspond to structural rearrangements that alter contacts between solvent molecules and amino acid residues. However, in nonaqueous enzymology, organic solvents limit stability and further application of proteins. In the present study, molecular dynamics (MD of a thermostable Geobacillus zalihae T1 lipase was performed in different chain length polar organic solvents (methanol, ethanol, propanol, butanol, and pentanol and water mixture systems to a concentration of 50%. On the basis of the MD results, the structural deviations of the backbone atoms elucidated the dynamic effects of water/organic solvent mixtures on the equilibrium state of the protein simulations in decreasing solvent polarity. The results show that the solvent mixture gives rise to deviations in enzyme structure from the native one simulated in water. The drop in the flexibility in H2O, MtOH, EtOH and PrOH simulation mixtures shows that greater motions of residues were influenced in BtOH and PtOH simulation mixtures. Comparing the root mean square fluctuations value with the accessible solvent area (SASA for every residue showed an almost correspondingly high SASA value of residues to high flexibility and low SASA value to low flexibility. The study further revealed that the organic solvents influenced the formation of more hydrogen bonds in MtOH, EtOH and PrOH and thus, it is assumed that increased intraprotein hydrogen bonding is ultimately correlated to the stability of the protein. However, the solvent accessibility analysis showed that in all solvent systems, hydrophobic residues were exposed and polar residues tended to be buried away from the solvent. Distance variation of the tetrahedral intermediate packing of the active pocket was not conserved in organic solvent

40 CFR Table 3 to Subpart IIIi of... - Default Organic HAP Mass Fraction for Solvents and Solvent Blends

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 12 2010-07-01 2010-07-01 true Default Organic HAP Mass Fraction for... Organic HAP Mass Fraction for Solvents and Solvent Blends You may use the mass fraction values in the... Solvent/solvent blend CAS. No. Averageorganic HAP mass fraction Typical organic HAP, percent by mass 1...

40 CFR Table 5 to Subpart Qqqq of... - Default Organic HAP Mass Fraction for Solvents and Solvent Blends

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 12 2010-07-01 2010-07-01 true Default Organic HAP Mass Fraction for... HAP Mass Fraction for Solvents and Solvent Blends You may use the mass fraction values in the.... Solvent/solvent blend CAS. No. Average organic HAP mass fraction Typical organic HAP, percent by mass 1...

Surface modification of PTMSP membranes by plasma treatment: Asymmetry of transport in organic solvent nanofiltration.

Science.gov (United States)

Volkov, A V; Tsarkov, S E; Gilman, A B; Khotimsky, V S; Roldughin, V I; Volkov, V V

2015-08-01

For the first time, the effect of asymmetry of the membrane transport was studied for organic solvents and solutes upon their nanofiltration through the plasma-modified membranes based on poly(1-trimethylsilyl-1-propyne) (PTMSP). Plasma treatment is shown to provide a marked hydrophilization of the hydrophobic PTMSP surface (the contact angle of water decreases from 88 down to 20°) and leads to the development of a negative charge of -5.2 nC/cm(2). The XPS measurements prove the formation of the oxygen-containing groups (Si-O and C-O) due to the surface modification. The AFM images show that the small-scale surface roughness of the plasma-treated PTMSP sample is reduced but the large-scale surface heterogeneities become more pronounced. The modified membranes retain their hydrophilic surface properties even after the nanofiltration tests and 30-day storage under ambient conditions. The results of the filtration tests show that when the membrane is oriented so that its modified layer contacts the feed solution, the membrane permeability for linear alcohols (methanol-propanol) and acetone decreases nearly two times. When the modified membrane surface faces the permeate, the membrane is seen to regain its transport characteristics: the flux becomes equal to that of the unmodified PTMSP. The well-pronounced effect of the transport asymmetry is observed for the solution of the neutral dye Solvent Blue 35 in methanol, ethanol, and acetone. For example, the initial membrane shows the negative retention for the Solvent Blue 35 dye (-16%) upon its filtration from the ethanol solution whereas, for the modified PTMSP membrane, the retention increases up to 17%. Various effects contributing to the asymmetry of the membrane transport characteristics are discussed. Copyright © 2014 Elsevier B.V. All rights reserved.

A systematic approach to solvent selection based on cohesive energy densities in a molecular bulk heterojunction system

Energy Technology Data Exchange (ETDEWEB)

Walker, Bright; Duong, Duc T.; Dang, Xuan-Dung; Kim, Chunki; Granstrom, Jimmy; Nguyen, Thuc-Quyen [Center for Polymers and Organic Solids, Department of Chemistry and Biochemistry, University of California at Santa Barbara, Santa Barbara, CA, 93106 (United States); Tamayo, Arnold [Department of Chemistry and Geochemistry, Colorado School of Mines, 1500 Illinois Street, Golden, CO, 80401 (United States)

2011-03-18

The solubilities of 3,6-bis(5-(benzofuran-2-yl)thiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-1,4-dione (DPP(TBFu){sub 2}) and [6,6]-phenyl-C{sub 71}-butyric acid methyl ester (PC{sub 71}BM) in a series of solvents are measured, and this data is used to calculate the Hansen solubility parameters of the two materials. The dispersion, polar, and H-bonding parameters of DPP(TBFu){sub 2} and PC{sub 71}BM were found to be (19.3, 4.8, 6.3) and (20.2, 5.4, 4.5) MPa{sup 1/2}, respectively, with an error of {+-} 0.8 MPa{sup 1/2}. Based on the solubility properties of the two materials, three new solvents (thiophene, trichloroethylene and carbon disulfide) were utilized for the DPP(TBFu){sub 2}:PC{sub 71}BM system which, after device optimization, led to power conversion efficiencies up to 4.3%. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Solubility of daidzin in different organic solvents and (ethyl alcohol + water) mixed solvents

International Nuclear Information System (INIS)

Fan, Jie-Ping; Yang, Dan; Xu, Xiao-Kang; Guo, Xiao-Jie; Zhang, Xue-Hong

2015-01-01

Highlights: • The solubilities of daidzin were measured in various solvents. • The solubility data were correlated by three models. • The thermodynamic properties of the dissolution process were also determined. - Abstract: The solubility of daidzin in different organic solvents and (ethyl alcohol + water) mixed solvents was measured by high performance liquid chromatography (HPLC) analysis method from T = (283.2 to 323.2) K at atmosphere pressure. The results show that at higher temperature more daidzin dissolves, and moreover, the solubility increases with the ethyl alcohol mole fraction increase in the (ethyl alcohol + water) mixed solvents. The experimental solubility values were correlated by a simplified thermodynamic equation, λh equation and modified Apelblat equation. Based on the solubility of daidzin, the enthalpy and entropy of solution were also evaluated by van’t Hoff equation. The results illustrated that the dissolution process of daidzin is endothermic and entropy driven

Feasibility on Ultrasonic Velocity using Contact and Non-Contact Nondestructive Techniques for Carbon/Carbon Composites

Science.gov (United States)

Im, K. H.; Chang, M.; Hsu, D. K.; Song, S. J.; Cho, H.; Park, J. W.; Kweon, Y. S.; Sim, J. K.; Yang, I. Y.

2007-03-01

Advanced materials are to be required to have specific functions associated with extremely environments. One of them is carbon/carbon(C/C) composite material, which has obvious advantages over conventional materials. The C/Cs have become to be utilized as parts of aerospace applications and its low density, high thermal conductivity and excellent mechanical properties at elevated temperatures make it an ideal material for aircraft brake disks. Because of permeation of coupling medium such as water, it is desirable to perform contact-less nondestructive evaluation to assess material properties and part homogeneity. In this work, a C/C composite material was characterized with non-contact and contact ultrasonic methods using a scanner with automatic-data acquisition function. Also through transmission mode was performed because of the main limitation for air-coupled transducers, which is the acoustic impedance mismatch between most materials and air. Especially ultrasonic images and velocities for C/C composite disk brake were compared and found to be consistent to some degree with the non-contact and contact ultrasonic measurement methods. Low frequency through-transmission scans based on both amplitude of the ultrasonic pulse was used for mapping out the material property inhomogeneity. Measured results were compared with those obtained by the dry-coupling ultrasonic UT system and through transmission method in immersion. Finally, feasibility has been found to measure and compare ultrasonic velocities of C/C composites with using the contact/noncontact peak-delay measurement method based on the pulse overlap method.

Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response

Science.gov (United States)

Caricato, Marco

2018-04-01

We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.

Adaptive Resolution Simulation of MARTINI Solvents

NARCIS (Netherlands)

Zavadlav, Julija; Melo, Manuel N.; Cunha, Ana V.; de Vries, Alex H.; Marrink, Siewert J.; Praprotnik, Matej

We present adaptive resolution dynamics simulations of aqueous and apolar solvents coarse-grained molecular models that are compatible with the MARTINI force field. As representatives of both classes solvents we have chosen liquid water and butane, respectively, at ambient temperature. The solvent

Green and Bio-Based Solvents.

Science.gov (United States)

Calvo-Flores, Francisco G; Monteagudo-Arrebola, María José; Dobado, José A; Isac-García, Joaquín

2018-04-24

Chemical reactions and many of the procedures of separation and purification employed in industry, research or chemistry teaching utilize solvents massively. In the last decades, with the birth of Green Chemistry, concerns about the employment of solvents and the effects on human health, as well as its environmental impacts and its dependence on non-renewable raw materials for manufacturing most of them, has drawn the attention of the scientific community. In this work, we review the concept of green solvent and the properties and characteristics to be considered green. Additionally, we discuss the different possible routes to prepare many solvents from biomass, as an alternative way to those methods currently applied in the petrochemical industry.

Method of altering the effective bulk density of solid material and the resulting product: hollow polymeric particles

International Nuclear Information System (INIS)

Kool, L.B.; Nolen, R.L.; Solomon, D.E.

1981-01-01

Hollow spherical particles are made by spraying a mixture of powdered solid material with a solution of a film-forming polymer in a solvent therefor into a heated chamber where the solvent evaporates. The powder is thereby captured in the wall of the hollow polymer particles formed. Such particles are used to form a suspension in a fluid material. The hollow particles are of such size and wall thickness, in relation to the bulk density of the powdered solid material, that the bulk density of each hollow spherical particle is commensurate with the density of the fluid material. The particles thereby remain in suspension over a substantial period of time with little or no agitation of the fluid. (author)

A fundamental study of the physicochemical properties of Rhodiasolv (R) Polarclean: A promising alternative to common and hazardous solvents

Czech Academy of Sciences Publication Activity Database

Randová, A.; Bartovská, L.; Morávek, P.; Matějka, P.; Novotná, M.; Matějková, Stanislava; Drioli, E.; Figoli, A.; Lanč, M.; Friess, K.

2016-01-01

Roč. 224, Dec (2016), s. 1163-1171 ISSN 0167-7322 Institutional support: RVO:61388963 Keywords : green solvent * density * viscosity * surface tension * spectra Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.648, year: 2016

Experimental Investigations on Microshock Waves and Contact Surfaces

Science.gov (United States)

Kai, Yun; Garen, Walter; Teubner, Ulrich

2018-02-01

The present work reports on progress in the research of a microshock wave. Because of the lack of a good understanding of the propagation mechanism of the microshock flow system (shock wave, contact surface, and boundary layer), the current work concentrates on measuring microshock flows with special attention paid to the contact surface. A novel setup involving a glass capillary (with a 200 or 300 μ m hydraulic diameter D ) and a high-speed magnetic valve is applied to generate a shock wave with a maximum initial Mach number of 1.3. The current work applies a laser differential interferometer to perform noncontact measurements of the microshock flow's trajectory, velocity, and density. The current work presents microscale measurements of the shock-contact distance L that solves the problem of calculating the scaling factor Sc =Re ×D /(4 L ) (introduced by Brouillette), which is a parameter characterizing the scaling effects of shock waves. The results show that in contrast to macroscopic shock waves, shock waves at the microscale have a different propagation or attenuation mechanism (key issue of this Letter) which cannot be described by the conventional "leaky piston" model. The main attenuation mechanism of microshock flow may be the ever slower moving contact surface, which drives the shock wave. Different from other measurements using pressure transducers, the current setup for density measurements resolves the whole microshock flow system.

Organic Solvent Tolerant Lipases and Applications

Directory of Open Access Journals (Sweden)

Shivika Sharma

2014-01-01

Full Text Available Lipases are a group of enzymes naturally endowed with the property of performing reactions in aqueous as well as organic solvents. The esterification reactions using lipase(s could be performed in water-restricted organic media as organic solvent(s not only improve(s the solubility of substrate and reactant in reaction mixture but also permit(s the reaction in the reverse direction, and often it is easy to recover the product in organic phase in two-phase equilibrium systems. The use of organic solvent tolerant lipase in organic media has exhibited many advantages: increased activity and stability, regiospecificity and stereoselectivity, higher solubility of substrate, ease of products recovery, and ability to shift the reaction equilibrium toward synthetic direction. Therefore the search for organic solvent tolerant enzymes has been an extensive area of research. A variety of fatty acid esters are now being produced commercially using immobilized lipase in nonaqueous solvents. This review describes the organic tolerance and industrial application of lipases. The main emphasis is to study the nature of organic solvent tolerant lipases. Also, the potential industrial applications that make lipases the biocatalysts of choice for the present and future have been presented.

Acetone-based cellulose solvent.

Science.gov (United States)

Kostag, Marc; Liebert, Tim; Heinze, Thomas

2014-08-01

Acetone containing tetraalkylammonium chloride is found to be an efficient solvent for cellulose. The addition of an amount of 10 mol% (based on acetone) of well-soluble salt triethyloctylammonium chloride (Et3 OctN Cl) adjusts the solvent's properties (increases the polarity) to promote cellulose dissolution. Cellulose solutions in acetone/Et3 OctN Cl have the lowest viscosity reported for comparable aprotic solutions making it a promising system for shaping processes and homogeneous chemical modification of the biopolymer. Recovery of the polymer and recycling of the solvent components can be easily achieved. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

In search of allosteric modulators of a7-nAChR by solvent density guided virtual screening.

Science.gov (United States)

Dey, Raja; Chen, Lin

2011-04-01

Nicotinic acetylcholine receptors (nAChR) are pentameric ligand gated ion channels whose activity can be modulated by endogenous neurotransmitters as well as by synthetic ligands that bind the same or distinct sites from the natural ligand. The subtype of α7 nAChR has been considered as a potenial therapeutic target for Alzheimer's disease, schizophrenia and other neurological and psychiatric disorders. Here we have developed a homology model of α7 nAChR based on two high resolution crystal structures with Brookhaven Protein Data Bank (PDB) codes 2QC1 and 2WN9 for threading on one monomer and then for building a pentamer, respectively. A number of small molecule binding sites are identified using Pocket Finder (J. An, M. Tortov, and R. Abagyan, Molecular & Cellular Proteomics, 4.6, 752-761 (2005)) of Internal Coordinate Mechanics (ICM). Remarkably, these computer-identified sites match perfectly with ordered solvent densities found in the high-resolution crystal structure of α1 nAChR, suggesting that the surface cavities in the α7 nAChR model are likely binding sites of small molecules. A high throughput virtual screening by flexible ligand docking of 5008 small molecule compounds was performed at three potential allosteric modulator (AM) binding sites of α7 nAChR using Molsoft ICM software (R. Abagyan, M. Tortov and D. Kuznetsov, J Comput Chem 15, 488-506, (1994)). Some experimentally verified allosteric modulators of α7 like CCMI comp-6, LY 7082101, 5-HI, TQS, PNU-120596, genistein, and NS-1738 ranked among top 100 compounds, while the rest of the compounds in the list could guide further search for new allosteric modulators.

Computer-aided tool for solvent selection in pharmaceutical processes: Solvent swap

DEFF Research Database (Denmark)

Papadakis, Emmanouil; K. Tula, Anjan; Gernaey, Krist V.

-liquid equilibria). The application of the developed model-based framework is highlighted through several cases studies published in the literature. In the current state, the framework is suitable for problems where the original solvent is exchanged by distillation. A solvent selection guide for fast of suitable......-aided framework with the objective to assist the pharmaceutical industry in gaining better process understanding. A software interface to improve the usability of the tool has been created also....

Theoretical Study on the Extraction of Alkaline Earth Salts by 18-Crown-6: Roles of Counterions, Solvent Types and Extraction Temperatures

Directory of Open Access Journals (Sweden)

Saprizal Hadisaputra

2014-07-01

Full Text Available The roles of counterions, solvent types and extraction temperatures on the selectivity of 18-crown-6 (L toward alkaline earth salts MX2 (M = Ca, Sr, Ba; X = Cl-, NO3- have been studied by density functional method at B3LYP level of theory in gas and solvent phase. In gas phase, the chloride anion Cl- is the preference counterion than nitrate anion NO3-. This result is confirmed by the interaction energies, the second order interaction energies, charge transfers, energy difference between HOMO-LUMO and electrostatic potential maps. The presence of solvent reversed the gas phase trend. It is found that NO3- is the preference counterion in solvent phase. The calculated free energies demonstrate that the solvent types strongly change the strength of the complex formation. The free energies are exothermic in polar solvent while for the non polar solvent the free energies are endothermic. As the temperature changes the free energies also vary where the higher the temperatures the lower the free energy values. The calculated free energies are correlated well with the experimental stability constants. This theoretical study would have a strong contribution in planning the experimental conditions in terms of the preference counterions, solvent types and optimum extraction temperatures.

Specific solvent effect on lumazine photophysics: A combined fluorescence and intrinsic reaction coordinate analysis

Energy Technology Data Exchange (ETDEWEB)

Moyon, N. Shaemningwar; Gashnga, Pynsakhiat Miki; Phukan, Smritakshi; Mitra, Sivaprasad, E-mail: smitra@nehu.ac.in

2013-06-27

Highlights: • Correlation of lumazine photophysics with multiparametric Kamlet–Taft equation. • Solvent basicity (β) contributes maximum towards the hydrogen bonding (HB) effect. • HB interaction occurs at N1 and N3 proton in S{sub 0} and S{sub 1} state, respectively. • IRC calculation for different tautomerization processes both in S{sub 0} and S{sub 1} states. • Process related to riboflavin biosynthesis is thermodynamically feasible. - Abstract: The photophysical properties and tautomerization behavior of neutral lumazine were studied by fluorescence spectroscopy and density functional theory calculation. A quantitative estimation of the contributions from different solvatochromic parameters, like solvent polarizibility (π{sup ∗}), hydrogen bond donation (α) and hydrogen bond accepting (β) ability of the solvent, was made using linear free energy relationships based on the Kamlet–Taft equation. The analysis reveals that the hydrogen bond acceptance ability of the solvent is the most important parameter characterizing the excited state behavior of lumazine. Theoretical calculations result predict an extensive charge redistribution of lumazine upon excitation corresponding to the N3 and N1 proton dissociation sites by solvents in the ground and excited states, respectively. Comparison of S{sub 0} and S{sub 1} state potential energy curves constructed for several water mediated tautomerization processes by intrinsic reaction coordinate analysis of lumazine-H{sub 2}O cluster shows that (3,2) and (1,8) hydrogen migrations are the most favorable processes upon excitation.

Predicting the Disorder–Order Transition of Solvent-Free Nanoparticle–Organic Hybrid Materials

KAUST Repository

Yu, Hsiu-Yu

2013-07-02

The transition from a disordered to a face-centered-cubic phase in solvent-free oligomer-tethered nanoparticles is predicted using a density-functional theory for model hard spheres with tethered bead-spring oligomers. The transition occurs without a difference of volume fraction for the two phases, and the phase boundary is influenced by the loss of oligomer configurational entropy relative to an ideal random system in one phase compared with the other. When the particles are localized in the ordered phase, the cooperation of the oligomers in filling the space is hindered. Therefore, shorter oligomers feel a stronger entropic penalty in the ordered solid and favor the disordered phase. Strikingly, we found that the solvent-free system has a later transition than hard spheres for all investigated ratios of oligomer radius of gyration to particle radius. © 2013 American Chemical Society.

Effect of methanol ratio in mixed solvents on optical properties and wettability of ZnO films by cathodic electrodeposition

International Nuclear Information System (INIS)

Zhang, Miao; Xu, Kai; Jiang, Xishun; Yang, Lei; He, Gang; Song, Xueping; Sun, Zhaoqi; Lv, Jianguo

2014-01-01

Highlights: • Different surface morphologies of ZnO films were prepared by cathodic electrodeposition. • The surface morphologies are controlled through add different ratio methanol to electrolyte. • The morphology changes from nanorods with hexagonal structure to net-like nanostructure. • The wettability of films shows obvious change with increasing methanol ratio. • The maximum light-induced CA change has been observed with the methanol ratio of 0.8. - Abstract: ZnO thin films were prepared in the electrolyte with different methanol ratio by cathodic electrodeposition method. Microstructure, surface morphology, optical properties and wettability of the thin films were investigated by X-ray diffractometer, field-emission scanning electron microscope, ultraviolet–visible spectroscope, fluorescence spectrometer and water contact angle apparatus. Increase of methanol ratio in the solvents may restrain the (0 0 2) plane preferential orientation in some extent. Change of current density curves with the ratio of methanol in the solution play a vital role on electrochemical reaction kinetics, microstructure and/or surface morphology of ZnO thin films. With the methanol ratio increase from 0 to 0.8, the surface morphology changes from nanorods to net-like nanostructure. The adsorbed NO 3 − ions on the polar planes hinder the crystal growth along the c-axis and redirect the growth direction along the nonpolar planes. The maximum and minimum band gaps have been obtained in the ZnO thin films with the methanol ratio of 0.4 and 0.6, respectively. Change of contact angle before UV irradiation may be related to surface morphology and oxygen vacancies. The maximum light-induced water contact angle change has been observed in the sample with the methanol ratio of 0.8. The results may be attributed to the higher surface roughness and net-like morphology

Effect of methanol ratio in mixed solvents on optical properties and wettability of ZnO films by cathodic electrodeposition

Energy Technology Data Exchange (ETDEWEB)

Zhang, Miao; Xu, Kai; Jiang, Xishun; Yang, Lei; He, Gang; Song, Xueping [School of Physics and Material Science, Anhui University, Hefei 230601 (China); Sun, Zhaoqi, E-mail: szq@ahu.edu.cn [School of Physics and Material Science, Anhui University, Hefei 230601 (China); Lv, Jianguo, E-mail: lvjg1@163.com [School of Electronic and Information Engineering, Hefei Normal University, Hefei 230601 (China)

2014-12-05

Highlights: • Different surface morphologies of ZnO films were prepared by cathodic electrodeposition. • The surface morphologies are controlled through add different ratio methanol to electrolyte. • The morphology changes from nanorods with hexagonal structure to net-like nanostructure. • The wettability of films shows obvious change with increasing methanol ratio. • The maximum light-induced CA change has been observed with the methanol ratio of 0.8. - Abstract: ZnO thin films were prepared in the electrolyte with different methanol ratio by cathodic electrodeposition method. Microstructure, surface morphology, optical properties and wettability of the thin films were investigated by X-ray diffractometer, field-emission scanning electron microscope, ultraviolet–visible spectroscope, fluorescence spectrometer and water contact angle apparatus. Increase of methanol ratio in the solvents may restrain the (0 0 2) plane preferential orientation in some extent. Change of current density curves with the ratio of methanol in the solution play a vital role on electrochemical reaction kinetics, microstructure and/or surface morphology of ZnO thin films. With the methanol ratio increase from 0 to 0.8, the surface morphology changes from nanorods to net-like nanostructure. The adsorbed NO{sub 3}{sup −} ions on the polar planes hinder the crystal growth along the c-axis and redirect the growth direction along the nonpolar planes. The maximum and minimum band gaps have been obtained in the ZnO thin films with the methanol ratio of 0.4 and 0.6, respectively. Change of contact angle before UV irradiation may be related to surface morphology and oxygen vacancies. The maximum light-induced water contact angle change has been observed in the sample with the methanol ratio of 0.8. The results may be attributed to the higher surface roughness and net-like morphology.

Theory of the Andreev reflection and the density of states in proximity contact normal-superconducting infinite double-layer

International Nuclear Information System (INIS)

Nagato, Yasushi; Nagai, Katsuhiko

1993-01-01

Proximity contact N-S double-layer with infinite layer widths is studied in the clean limit. The finite reflection at the interface is taken into account. Starting from a recent theory of finite width double-layer by Ashida et al., the authors obtain explicit expressions for the quasi-classical Green's function which already satisfy the boundary condition and include no exploding terms at infinities. The self-consistent pair potentials are obtained numerically with sufficient accuracy. The Andreev reflection at the N-S interface is discussed on the basis of the self-consistent pair potential. It is shown that there exists a resonance state in a potential valley formed between the depressed pair potential and the partially reflecting interface, which leads to a peak of the Andreev reflection coefficient with the height unity slightly below the bulk superconductor energy gap. They also find general relationship between the Andreev reflection coefficient and the local density of states of the superconductor just at the interface

On linear correlation between interfacial tension of water-solvent interface solubility of water in organic solvents and parameters of diluent effect scale

International Nuclear Information System (INIS)

Mezhov, Eh.A.; Khananashvili, N.L.; Shmidt, V.S.

1988-01-01

Presence of linear correlation between water solubility in nonmiscible with it organic solvents, interfacial tension of water-solvent interface, on the one hand, and solvent effect scale parameters and these solvents π* - on the other hand, is established. It allows, using certain tabular parameters of solvent effect or each solvent π*, to predict values of interfacial tension and water solubility for corresponding systems. It is shown, that solvent effect scale allows to predict values more accurately, than other known solvent scales, as it in contrast to other scales characterizes solvents, which are in equilibrium with water

Photophysics of Curcumin excited state in toluene-polar solvent mixtures: Role of H-bonding properties of the polar solvent

Energy Technology Data Exchange (ETDEWEB)

Saini, R.K.; Das, K., E-mail: kaustuv@rrcat.gov.in

2014-01-15

Excited state dynamics of Curcumin in binary solvent mixtures of toluene and polar H-bonding solvents were compared by using an instrument endowed with 40 ps time resolution. The solvation time constant of Curcumin increases significantly (and can therefore be measured) in polar solvents which have, either, both H-bond donating and accepting ability, or, only H-bond donating ability. These results suggest that the rate limiting step in the excited state dynamics of the pigment might be the formation and reorganization of the intermolecular H-bonding between the keto group of the pigment and the H-bond donating moieties of the polar solvent. -- Highlights: • Excited state dynamics of Curcumin in a binary solvent mixture of toluene and three polar H-bonding solvents were compared. • The solvation time constant increases significantly with polar solvents having, H-bond donating and accepting, or, H-bond donating ability. • Observed results suggest that H-bonding property of polar solvent plays an important role in the excited state dynamics. • Intermolecular H-bonding between the keto group of the pigment and polar solvent may be the rate limiting step.

Photophysics of Curcumin excited state in toluene-polar solvent mixtures: Role of H-bonding properties of the polar solvent

International Nuclear Information System (INIS)

Saini, R.K.; Das, K.

2014-01-01

Excited state dynamics of Curcumin in binary solvent mixtures of toluene and polar H-bonding solvents were compared by using an instrument endowed with 40 ps time resolution. The solvation time constant of Curcumin increases significantly (and can therefore be measured) in polar solvents which have, either, both H-bond donating and accepting ability, or, only H-bond donating ability. These results suggest that the rate limiting step in the excited state dynamics of the pigment might be the formation and reorganization of the intermolecular H-bonding between the keto group of the pigment and the H-bond donating moieties of the polar solvent. -- Highlights: • Excited state dynamics of Curcumin in a binary solvent mixture of toluene and three polar H-bonding solvents were compared. • The solvation time constant increases significantly with polar solvents having, H-bond donating and accepting, or, H-bond donating ability. • Observed results suggest that H-bonding property of polar solvent plays an important role in the excited state dynamics. • Intermolecular H-bonding between the keto group of the pigment and polar solvent may be the rate limiting step

Prediction of Corrosion of Alloys in Mixed-Solvent Environments

Energy Technology Data Exchange (ETDEWEB)

Anderko, Andrzej [OLI Systems Inc. Morris Plains (United States); Wang, Peiming [OLI Systems Inc. Morris Plains (United States); Young, Robert D. [OLI Systems Inc. Morris Plains (United States); Riemer, Douglas P. [OLI Systems Inc. Morris Plains (United States); McKenzie, Patrice [OLI Systems Inc. Morris Plains (United States); Lencka, Malgorzata M. [OLI Systems Inc. Morris Plains (United States); Babu, Sudarsanam Suresh [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Angelini, Peter [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2003-06-05

Corrosion is much less predictable in organic or mixed-solvent environments than in aqueous process environments. As a result, US chemical companies face greater uncertainty when selecting process equipment materials to manufacture chemical products using organic or mixed solvents than when the process environments are only aqueous. Chemical companies handle this uncertainty by overdesigning the equipment (wasting money and energy), rather than by accepting increased risks of corrosion failure (personnel hazards and environmental releases). Therefore, it is important to develop simulation tools that would help the chemical process industries to understand and predict corrosion and to develop mitigation measures. To create such tools, we have developed models that predict (1) the chemical composition, speciation, phase equilibria, component activities and transport properties of the bulk (aqueous, nonaqueous or mixed) phase that is in contact with the metal; (2) the phase equilibria and component activities of the alloy phase(s) that may be subject to corrosion and (3) the interfacial phenomena that are responsible for corrosion at the metal/solution or passive film/solution interface. During the course of this project, we have completed the following: (1) Development of thermodynamic modules for calculating the activities of alloy components; (2) Development of software that generates stability diagrams for alloys in aqueous systems; these diagrams make it possible to predict the tendency of metals to corrode; (3) Development and extensive verification of a model for calculating speciation, phase equilibria and thermodynamic properties of mixed-solvent electrolyte systems; (4) Integration of the software for generating stability diagrams with the mixed-solvent electrolyte model, which makes it possible to generate stability diagrams for nonaqueous or mixed-solvent systems; (5) Development of a model for predicting diffusion coefficients in mixed-solvent electrolyte

OCCUPATIONAL CONTACT DERMATITIS AMONGST DENTISTS AND DENTAL TECHNICIANS.

Science.gov (United States)

Lugović-Mihić, Liborija; Ferček, Iva; Duvančić, Tomislav; Bulat, Vedrana; Ježovita, Josip; Novak-Bilić, Gaby; Šitum, Mirna

2016-06-01

Since the working medical personnel including dentists and dental technicians mainly use their hands, it is understandable that the most common occupational disease amongst medical personnel is contact dermatitis (CD) (80%-90% of cases). Development of occupational CD is caused by contact of the skin with various substances in occupational environment. Occupational etiologic factors for dental personnel are foremost reactions to gloves containing latex, followed by various dental materials (e.g., metals, acrylates), detergents, lubricants, solvents, chemicals, etc. Since occupational CD is relatively common in dental personnel, its timely recognition, treatment and taking preventive measures is needed. Achieving skin protection at exposed workplaces is of special importance, as well as implementing necessary measures consequently and sufficiently, which is sometimes difficult to achieve. Various studies have shown the benefit of applying preventive measures, such as numerous protocols for reducing and managing latex sensitivity and other forms of CD in dentistry. Active involvement of physicians within the health care system, primarily dermatologists, occupational medicine specialists and general medicine doctors is needed for establishing an accurate medical diagnosis and confirmation of occupational skin disease.

Capturing non-local interactions by long short-term memory bidirectional recurrent neural networks for improving prediction of protein secondary structure, backbone angles, contact numbers and solvent accessibility.

Science.gov (United States)

Heffernan, Rhys; Yang, Yuedong; Paliwal, Kuldip; Zhou, Yaoqi

2017-09-15

The accuracy of predicting protein local and global structural properties such as secondary structure and solvent accessible surface area has been stagnant for many years because of the challenge of accounting for non-local interactions between amino acid residues that are close in three-dimensional structural space but far from each other in their sequence positions. All existing machine-learning techniques relied on a sliding window of 10-20 amino acid residues to capture some 'short to intermediate' non-local interactions. Here, we employed Long Short-Term Memory (LSTM) Bidirectional Recurrent Neural Networks (BRNNs) which are capable of capturing long range interactions without using a window. We showed that the application of LSTM-BRNN to the prediction of protein structural properties makes the most significant improvement for residues with the most long-range contacts (|i-j| >19) over a previous window-based, deep-learning method SPIDER2. Capturing long-range interactions allows the accuracy of three-state secondary structure prediction to reach 84% and the correlation coefficient between predicted and actual solvent accessible surface areas to reach 0.80, plus a reduction of 5%, 10%, 5% and 10% in the mean absolute error for backbone ϕ , ψ , θ and τ angles, respectively, from SPIDER2. More significantly, 27% of 182724 40-residue models directly constructed from predicted C α atom-based θ and τ have similar structures to their corresponding native structures (6Å RMSD or less), which is 3% better than models built by ϕ and ψ angles. We expect the method to be useful for assisting protein structure and function prediction. The method is available as a SPIDER3 server and standalone package at http://sparks-lab.org . yaoqi.zhou@griffith.edu.au or yuedong.yang@griffith.edu.au. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email

Linear correlation of interfacial tension at water-solvent interface, solubility of water in organic solvents, and SE* scale parameters

International Nuclear Information System (INIS)

Mezhov, E.A.; Khananashvili, N.L.; Shmidt, V.S.

1988-01-01

A linear correlation has been established between the solubility of water in water-immiscible organic solvents and the interfacial tension at the water-solvent interface on the one hand and the parameters of the SE* and π* scales for these solvents on the other hand. This allows us, using the known tabulated SE* or π* parameters for each solvent, to predict the values of the interfacial tension and the solubility of water for the corresponding systems. We have shown that the SE* scale allows us to predict these values more accurately than other known solvent scales, since in contrast to other scales it characterizes solvents found in equilibrium with water

Synergic solventing-out crystallization with subsequent time-delay thermal annealing of PbI2 precursor in mesostructured perovskite solar cells

Science.gov (United States)

Jia, Fujin; Guo, Yanqun; Che, Lijia; Liu, Zhiyong; Zeng, Zhigang; Cai, Chuanbing

2018-06-01

Although the two-step sequential deposition method provides an efficient route to fabricate high performance perovskite solar cells (PSSCs) with increasing reproducibility, the inefficient and incomplete conversion of PbI2 to perovskite is still quite a challenge. Following pioneering works, we found that the conversion process from PbI2 to perovskite mainly involves diffusion, infiltration, contact and reaction. In order to facilitate the conversion from PbI2 to perovskite, we demonstrate an effective method to regulate supersaturation level (the driving force to crystallization) of PbI2 by solventing-out crystallization combining with subsequent time-delay thermal annealing of PbI2 wet film. Enough voids and spaces in resulting porous PbI2 layer will be in favor of efficient diffusion, infiltration of CH3NH3I solution, and further enhance the contact and reaction between PbI2 and CH3NH3I in the whole film, leading to rapid, efficient and complete perovskite conversion with a conversion level of about 99.9%. Enhancement of light harvesting ranging from visible to near-IR region was achieved for the resultant high-quality perovskite. Upon this combined method, the fabricated mesostructured solar cells show tremendous power conversion efficiency (PCE) improvement from 3.2% to about 12.3% with less hysteresis owing to the simultaneous enhancement of short-circuit photocurrent density (J sc), open-circuit voltage (V oc) and fill factor (FF).

Molecular Dynamics Simulation of High Density DNA Arrays

Directory of Open Access Journals (Sweden)

Rudolf Podgornik

2018-01-01

Full Text Available Densely packed DNA arrays exhibit hexagonal and orthorhombic local packings, as well as a weakly first order transition between them. While we have some understanding of the interactions between DNA molecules in aqueous ionic solutions, the structural details of its ordered phases and the mechanism governing the respective phase transitions between them remains less well understood. Since at high DNA densities, i.e., small interaxial spacings, one can neither neglect the atomic details of the interacting macromolecular surfaces nor the atomic details of the intervening ionic solution, the atomistic resolution is a sine qua non to properly describe and analyze the interactions between DNA molecules. In fact, in order to properly understand the details of the observed osmotic equation of state, one needs to implement multiple levels of organization, spanning the range from the molecular order of DNA itself, the possible ordering of counterions, and then all the way to the induced molecular ordering of the aqueous solvent, all coupled together by electrostatic, steric, thermal and direct hydrogen-bonding interactions. Multiscale simulations therefore appear as singularly suited to connect the microscopic details of this system with its macroscopic thermodynamic behavior. We review the details of the simulation of dense atomistically resolved DNA arrays with different packing symmetries and the ensuing osmotic equation of state obtained by enclosing a DNA array in a monovalent salt and multivalent (spermidine counterions within a solvent permeable membrane, mimicking the behavior of DNA arrays subjected to external osmotic stress. By varying the DNA density, the local packing symmetry, and the counterion type, we are able to analyze the osmotic equation of state together with the full structural characterization of the DNA subphase, the counterion distribution and the solvent structural order in terms of its different order parameters and

Solute-solvent cavity and bridge functions. I. Varying size of the solute

International Nuclear Information System (INIS)

Vyalov, I.; Chuev, G.; Georgi, N.

2014-01-01

In this work we present the results of the extensive molecular simulations of solute-solvent cavity and bridge functions. The mixtures of Lennard-Jones solvent with Lennard-Jones solute at infinite dilution are considered for different solute-solvent size ratios—up to 4:1. The Percus-Yevick and hypernetted chain closures deviate substantially from simulation results in the investigated temperature and density ranges. We also find that the behavior of the indirect and cavity correlation functions is non-monotonous within the hard-core region, but the latter can be successfully approximated by mean-field theory if the solute-solvent interaction energy is divided into repulsive and attractive contribution, according to Weeks-Chandler-Andersen theory. Furthermore, in spite of the non-monotonous behavior of logarithm of the cavity function and the indirect correlation function, their difference, i.e., the bridge function remains constant within the hard-core region. Such behavior of the bridge and indirect correlation functions at small distances and for small values of indirect correlation function is well known from the Duh-Haymet plots, where the non-unique relationship results in loops of the bridge function vs. indirect correlation function graphs. We show that the same pathological behavior appears also when distance is small and indirect correlation function is large. We further show that the unique functional behavior of the bridge function can be established when bridge is represented as a function of the renormalized, repulsive indirect correlation function

29 CFR 1915.32 - Toxic cleaning solvents.

Science.gov (United States)

2010-07-01

... 29 Labor 7 2010-07-01 2010-07-01 false Toxic cleaning solvents. 1915.32 Section 1915.32 Labor... Preservation § 1915.32 Toxic cleaning solvents. (a) When toxic solvents are used, the employer shall employ one or more of the following measures to safeguard the health of employees exposed to these solvents. (1...

Analysis of recovered solvents from coal liquefaction in a flowing-solvent reactor by SEC and UV-fluorescence

Energy Technology Data Exchange (ETDEWEB)

Li, W.Y.; Feng, J.; Xie, K.C.; Kandiyoti, R. [Taiyuan University of Technology, Taiyuan (China)

2005-08-01

Point of Ayr coal has been extracted using three solvents: tetralin, quinoline and 1-methyl-2-pyrrolidinone (NMP); at two temperatures: 350 {sup o}C and 450{sup o}C, corresponding approximately to before and after the onset of massive covalent bond scission by pyrolysis. These solvents differ in solvent power and the ability to donate hydrogen atoms to stabilize free radicals produced by pyrolysis of the coal. Analysis of the fresh solvents and recovered solvents from coal liquefaction was achieved by size exclusion chromatography and UV-fluorescence spectroscopy. In the blank run, it was testified that the filling material sand and the steel powder did not react with solvent with increasing reaction temperature. The role of hydrogen donation in the tetralin extracts was to increase the proportion of large molecules with increasing extraction temperature. Quinoline and NMP both have the powerful extracting capability to get more materials out of coal with increasing extraction temperature.

Analysis of recovered solvents from coal liquefaction in a flowing-solvent reactor by SEC and UV-fluorescence

Energy Technology Data Exchange (ETDEWEB)

Wen-Ying Li; Jie Feng; Ke-Chang Xie; R. Kandiyoti [Taiyuan University of Technology, Taiyuan (China). Key Laboratory of Coal Science and Technology for Ministry of Education and Shanxi Province

2005-08-01

Point of Ayr coal has been extracted using three solvents: tetralin, quinoline and 1-methyl-2-pyrrolidinone (NMP); at two temperatures: 350{sup o}C and 450{sup o}C, corresponding approximately to before and after the onset of massive covalent bond scission by pyrolysis. These solvents differ in solvent power and the ability to donate hydrogen atoms to stabilize free radicals produced by pyrolysis of the coal. Analysis of the fresh solvents and recovered solvents from coal liquefaction was achieved by size exclusion chromatography and UV-fluorescence spectroscopy. In the blank run, it was testified that the filling material sand and the steel powder did not react with solvent with increasing reaction temperature. The role of hydrogen donation in the tetralin extracts was to increase the proportion of large molecules with increasing extraction temperature. Quinoline and NMP both have the powerful extracting capability to get more materials out of coal with increasing extraction temperature.

Organic solvent topical report

International Nuclear Information System (INIS)

COWLEY, W.L.

1999-01-01

This report provides the basis for closing the organic solvent safety issue. Sufficient information is presented to conclude that risk posed by an organic solvent fire is within risk evaluation guidelines. This report updates information contained in Analysis of Consequences of Postulated Solvent Fires in Hanford Site Waste Tanks. WHC-SD-WM-CN-032. Rev. 0A (Cowley et al. 1996). However, this document will not replace Cowley et al (1996) as the primary reference for the Basis for Interim Operation (BIO) until the recently submitted BIO amendment (Hanson 1999) is approved by the US Department of Energy. This conclusion depends on the use of controls for preventing vehicle fuel fires and for limiting the use of flame cutting in areas where hot metal can fall on the waste surface.The required controls are given in the Tank Waste Remediation System Technical Safety Requirements (Noorani 1997b). This is a significant change from the conclusions presented in Revision 0 of this report. Revision 0 of this calcnote concluded that some organic solvent fire scenarios exceeded risk evaluation guidelines, even with controls imposed

Organic solvent topical report

Energy Technology Data Exchange (ETDEWEB)

COWLEY, W.L.

1999-05-13

This report provides the basis for closing the organic solvent safety issue. Sufficient information is presented to conclude that risk posed by an organic solvent fire is within risk evaluation guidelines. This report updates information contained in Analysis of Consequences of Postulated Solvent Fires in Hanford Site Waste Tanks. WHC-SD-WM-CN-032. Rev. 0A (Cowley et al. 1996). However, this document will not replace Cowley et al (1996) as the primary reference for the Basis for Interim Operation (BIO) until the recently submitted BIO amendment (Hanson 1999) is approved by the US Department of Energy. This conclusion depends on the use of controls for preventing vehicle fuel fires and for limiting the use of flame cutting in areas where hot metal can fall on the waste surface.The required controls are given in the Tank Waste Remediation System Technical Safety Requirements (Noorani 1997b). This is a significant change from the conclusions presented in Revision 0 of this report. Revision 0 of this calcnote concluded that some organic solvent fire scenarios exceeded risk evaluation guidelines, even with controls imposed.

Effect of dynamic surface polarization on the oxidative stability of solvents in nonaqueous Li-O 2 batteries

Science.gov (United States)

Khetan, Abhishek; Pitsch, Heinz; Viswanathan, Venkatasubramanian

2017-09-01

Polarization-induced renormalization of the frontier energy levels of interacting molecules and surfaces can cause significant shifts in the excitation and transport behavior of electrons. This phenomenon is crucial in determining the oxidative stability of nonaqueous electrolytes in high-energy density electrochemical systems such as the Li-O2 battery. On the basis of partially self-consistent first-principles Sc G W0 calculations, we systematically study how the electronic energy levels of four commonly used solvent molecules, namely, dimethylsulfoxide (DMSO), dimethoxyethane (DME), tetrahydrofuran (THF), and acetonitrile (ACN), renormalize when physisorbed on the different stable surfaces of Li2O2 , the main discharge product. Using band level alignment arguments, we propose that the difference between the solvent's highest occupied molecular orbital (HOMO) level and the surface's valence-band maximum (VBM) is a refined metric of oxidative stability. This metric and a previously used descriptor, solvent's gas phase HOMO level, agree quite well for physisorbed cases on pristine surfaces where ACN is oxidatively most stable followed by DME, THF, and DMSO. However, this effect is intrinsically linked to the surface chemistry of the solvent's interaction with the surface states and defects, and depends strongly on their nature. We conclusively show that the propensity of solvent molecules to oxidize will be significantly higher on Li2O2 surfaces with defects as compared to pristine surfaces. This suggests that the oxidative stability of a solvent is dynamic and is a strong function of surface electronic properties. Thus, while gas phase HOMO levels could be used for preliminary solvent candidate screening, a more refined picture of solvent stability requires mapping out the solvent stability as a function of the state of the surface under operating conditions.

Introducing a standard method for experimental determination of the solvent response in laser pump, x-ray probe time-resolved wide-angle x-ray scattering experiments on systems in solution

DEFF Research Database (Denmark)

Kjær, Kasper Skov; Brandt van Driel, Tim; Kehres, Jan

2013-01-01

In time-resolved laser pump, X-ray probe wide-angle X-ray scattering experiments on systems in solution the structural response of the system is accompanied by a solvent response. The solvent response is caused by reorganization of the bulk solvent following the laser pump event, and in order...... response-the solvent term-experimentally when applying laser pump, X-ray probe time-resolved wide-angle X-ray scattering. The solvent term describes difference scattering arising from the structural response of the solvent to changes in the hydrodynamic parameters: pressure, temperature and density. We...... is demonstrated to exhibit first order behaviour with respect to the amount of energy deposited in the solution. We introduce a standardized method for recording solvent responses in laser pump, X-ray probe time-resolved X-ray wide-angle scattering experiments by using dye mediated solvent heating. Furthermore...

Implicit solvent simulations of DNA and DNA-protein complexes: Agreement with explicit solvent vs experiment

Czech Academy of Sciences Publication Activity Database

Chocholoušová, Jana; Feig, M.

2006-01-01

Roč. 110, č. 34 (2006), s. 17240-17251 ISSN 1520-6106 Keywords : implicit solvent * explicit solvent * protein DNA complex Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.115, year: 2006

Biomolecular-solvent stereodynamic coupling probed by deuteration

International Nuclear Information System (INIS)

Fornili, S.L.; Leone, M.; Madonia, F.; Migliore, M.; Palma-Vittorelli, M.B.; Palma, M.U.; San Biagio, P.L.

1983-01-01

Thermodynamic interpretation of experiments with isotopically perturbed solvent supports the view that solvent stereodynamics is directly relevant to thermodynamic stability of biomolecules. According with the current understanding of the structure of the aqueous solvent, in any stereodynamic configuration of the latter, connectivity pathways are identifiable for their topologic and order properties. Perturbing the solvent by isotopic substitution or, e.g., by addition of co-solvents, can therefore be viewed as reinforcing or otherwise perturbing these topologic structures. This microscopic model readily visualizes thermodynamic interpretation. In conclusion, the topologic stereodynamic structures of connectivity pathways in the solvent, as modified by interaction with solutes, acquire a specific thermodynamic and biological significance, and the problem of thermodynamic and functional stability of biomolecules is seen in its full pertinent phase space

Highly stable ni-m f6-nh2o/onpyrazine2(solvent)x metal organic frameworks and methods of use

KAUST Repository

Eddaoudi, Mohamed

2016-10-13

Provided herein are metal organic frameworks comprising metal nodes and N-donor organic ligands. Methods for capturing chemical species from fluid compositions comprise contacting a metal organic framework characterized by the formula [MaMbF6-n(O/H2O)w(Ligand)x(solvent)y]z with a fluid composition and capturing one or more chemical species from the fluid composition.

Refining intra-protein contact prediction by graph analysis

Directory of Open Access Journals (Sweden)

Eyal Eran

2007-05-01

Full Text Available Abstract Background Accurate prediction of intra-protein residue contacts from sequence information will allow the prediction of protein structures. Basic predictions of such specific contacts can be further refined by jointly analyzing predicted contacts, and by adding information on the relative positions of contacts in the protein primary sequence. Results We introduce a method for graph analysis refinement of intra-protein contacts, termed GARP. Our previously presented intra-contact prediction method by means of pair-to-pair substitution matrix (P2PConPred was used to test the GARP method. In our approach, the top contact predictions obtained by a basic prediction method were used as edges to create a weighted graph. The edges were scored by a mutual clustering coefficient that identifies highly connected graph regions, and by the density of edges between the sequence regions of the edge nodes. A test set of 57 proteins with known structures was used to determine contacts. GARP improves the accuracy of the P2PConPred basic prediction method in whole proteins from 12% to 18%. Conclusion Using a simple approach we increased the contact prediction accuracy of a basic method by 1.5 times. Our graph approach is simple to implement, can be used with various basic prediction methods, and can provide input for further downstream analyses.

Ultra-low contact resistance in graphene devices at the Dirac point

Science.gov (United States)

Anzi, Luca; Mansouri, Aida; Pedrinazzi, Paolo; Guerriero, Erica; Fiocco, Marco; Pesquera, Amaia; Centeno, Alba; Zurutuza, Amaia; Behnam, Ashkan; Carrion, Enrique A.; Pop, Eric; Sordan, Roman

2018-04-01

Contact resistance is one of the main factors limiting performance of short-channel graphene field-effect transistors (GFETs), preventing their use in low-voltage applications. Here we investigated the contact resistance between graphene grown by chemical vapor deposition (CVD) and different metals, and found that etching holes in graphene below the contacts consistently reduced the contact resistance, down to 23 Ω \\cdot μ m with Au contacts. This low contact resistance was obtained at the Dirac point of graphene, in contrast to previous studies where the lowest contact resistance was obtained at the highest carrier density in graphene (here 200 Ω \\cdot μ m was obtained under such conditions). The ‘holey’ Au contacts were implemented in GFETs which exhibited an average transconductance of 940 S m-1 at a drain bias of only 0.8 V and gate length of 500 nm, which out-perform GFETs with conventional Au contacts.

Structural transition of a homopolymer in solvents mixture

International Nuclear Information System (INIS)

Guettari, Moez; Aschi, Adel; Gomati, Riadh; Gharbi, Abdelhafidh

2008-01-01

The present work is aimed at studying the thermodynamic behaviour of a polymer in solvents mixture. Dynamic light scattering is used to measure the hydrodynamic radius of polyvinylpyrrolidone (M w = 360,000 g/mol), in water/methanol solvents mixture, versus the mixed solvents composition at 25 deg. C. Then, we show that the polymer conformation adopts the Coil-Globule-Coil structure when the methanol molar fraction X A is varied. This transition is attributed to solvent quality change which result from water and methanol complex formation. The polymer contraction rate calculated for each composition takes its maximum value at X A = 0.17. Hildebrand theory assuming the solvents mixture as an equivalent solvent was used to analyze the change in mixed solvents quality. These changes can be attributed to dispersive forces in solvents mixture

DEMON/ANGEL - A SUITE OF PROGRAMS TO CARRY OUT DENSITY MODIFICATION

NARCIS (Netherlands)

VELLIEUX, FMDAP; HUNT, JF; ROY, S; READ, RJ

1995-01-01

The DEMON/ANGEL suite of computer programs has been developed to carry out density modification by non-crystallographic symmetry-averaging, solvent-flattening and histogram-mapping techniques. This suite consists of programs that allow molecular envelopes to be defined and modified,

Effect of dopant density on contact potential difference across n-type GaAs homojunctions using Kelvin Probe Force Microscopy

Science.gov (United States)

Boumenou, C. Kameni; Urgessa, Z. N.; Djiokap, S. R. Tankio; Botha, J. R.; Nel, J.

2018-04-01

In this study, cross-sectional surface potential imaging of n+/semi-insulating GaAs junctions is investigated by using amplitude mode kelvin probe force microscopy. The measurements have shown two different potential profiles, related to the difference in surface potential between the semi-insulating (SI) substrate and the epilayers. It is shown that the contact potential difference (CPD) between the tip and the sample is higher on the semi-insulating substrate side than on the n-type epilayer side. This change in CPD across the interface has been explained by means of energy band diagrams indicating the relative Fermi level positions. In addition, it has also been found that the CPD values across the interface are much smaller than the calculated values (on average about 25% of the theoretical values) and increase with the electron density. Therefore, the results presented in study are only in qualitative agreement with the theory.

Studies on the effect of solvents on self-assembly of thioctic acid and Mercaptohexanol on gold

Energy Technology Data Exchange (ETDEWEB)

Li Zhiguo; Niu Tianxing [School of Chemistry and Chemical Engineering, State Key Laboratory of Coordination Chemistry of China and Key Laboratory of MOE for Life Science, Nanjing University, Nanjing 210093 (China); Zhang Zhenjiang [School of Chemistry and Chemical Engineering, State Key Laboratory of Coordination Chemistry of China and Key Laboratory of MOE for Life Science, Nanjing University, Nanjing 210093 (China); College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215006 (China); Feng Guiying [School of Chemistry and Chemical Engineering, State Key Laboratory of Coordination Chemistry of China and Key Laboratory of MOE for Life Science, Nanjing University, Nanjing 210093 (China); Bi Shuping, E-mail: bisp@nju.edu.c [School of Chemistry and Chemical Engineering, State Key Laboratory of Coordination Chemistry of China and Key Laboratory of MOE for Life Science, Nanjing University, Nanjing 210093 (China)

2011-04-29

In this article we investigated the effect of solvents (CCl{sub 4}, CH{sub 3}CN, DMF, ethanol, ethanol-H{sub 2}O and H{sub 2}O) on self-assembly of Thioctic acid (TA) and Mercaptohexanol (MCH) on gold by cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS). Electrochemical characteristics of TA and MCH self-assembled monolayers (SAMs) formed in different solvents were evaluated by inspecting the ions permeability (interfacial capacitance C and phase angle {phi}{sub 1Hz}) and electron transfer capability (current density difference {Delta}i and charge transfer resistance R{sub ct}). Experimental results indicated that the ability of solvents availing the ordering of SAMs was: for TA, CCl{sub 4} > ethanol > CH{sub 3}CN > ethanol-H{sub 2}O > DMF; for MCH, H{sub 2}O > ethanol-H{sub 2}O {approx} CCl{sub 4} > ethanol {approx} CH{sub 3}CN > DMF. Through relating the C, {phi}{sub 1Hz}, {Delta}i and R{sub ct} of SAMs (TA and MCH) with parameters of solvent (polarity E{sub T}{sup N}, solubility parameter {delta} and octanol/water partition coefficients logP{sub ow}), it was found that solvents with bigger logP{sub ow} (smaller E{sub T}{sup N} and {delta}) availed the ordering of TA-SAMs but the effect of solvents on MCH self-assembly was complex and MCH-SAMs formed in H{sub 2}O (the biggest E{sub T}{sup N}, {delta} and the smallest logP{sub ow}) and CCl{sub 4} (the smallest E{sub T}{sup N}, {delta} and the biggest logP{sub ow}) were more ordered than in other solvents.

Aminosilicone solvent recovery methods and systems

Science.gov (United States)

Spiry, Irina Pavlovna; Perry, Robert James; Wood, Benjamin Rue; Singh, Surinder Prabhjot; Farnum, Rachel Lizabeth; Genovese, Sarah Elizabeth

2018-02-13

The present invention is directed to aminosilicone solvent recovery methods and systems. The methods and systems disclosed herein may be used to recover aminosilicone solvent from a carbon dioxide containing vapor stream, for example, a vapor stream that leaves an aminosilicone solvent desorber apparatus. The methods and systems of the invention utilize a first condensation process at a temperature from about 80.degree. C. to about 150.degree. C. and a second condensation process at a temperature from about 5.degree. C. to about 75.degree. C. The first condensation process yields recovered aminosilicone solvent. The second condensation process yields water.

Work ability score of solvent-exposed workers.

Science.gov (United States)

Furu, Heidi; Sainio, Markku; Hyvärinen, Hanna-Kaisa; Kaukiainen, Ari

2018-03-28

Occupational chronic solvent encephalopathy (CSE), characterized by neurocognitive dysfunction, often leads to early retirement. However, only the more severe cases are diagnosed with CSE, and little is known about the work ability of solvent-exposed workers in general. The aim was to study memory and concentration symptoms, work ability and the effect of both solvent-related and non-occupational factors on work ability, in an actively working solvent-exposed population. A questionnaire on exposure and health was sent to 3640 workers in four solvent-exposed fields, i.e. painters and floor-layers, boat builders, printers, and metal workers. The total number of responses was 1730. We determined the work ability score (WAS), a single question item of the Work Ability Index, and studied solvent exposure, demographic factors, Euroquest memory and concentration symptoms, chronic diseases, and employment status using univariate and multivariate analyses. The findings were compared to those of a corresponding national blue-collar reference population (n = 221), and a small cohort of workers with CSE (n = 18). The proportion of workers with memory and concentration symptoms was significantly associated with solvent exposure. The WAS of solvent-exposed workers was lower than that of the national blue-collar reference group, and the difference was significant in the oldest age group (those aged over 60). Solvent-exposed worker's WAS were higher than those of workers diagnosed with CSE. The WAS were lowest among painters and floor-layers, followed by metal workers and printers, and highest among boat builders. The strongest explanatory factors for poor work ability were the number of chronic diseases, age and employment status. Solvent exposure was a weak independent risk factor for reduced WAS, comparable to a level of high alcohol consumption. Even if memory and concentration symptoms were associated with higher solvent exposure, the effect of solvents on self

Recent Advances in Anhydrous Solvents for CO2 Capture: Ionic Liquids, Switchable Solvents, and Nanoparticle Organic Hybrid Materials

International Nuclear Information System (INIS)

Park, Youngjune; Lin, Kun-Yi Andrew; Park, Ah-Hyung Alissa; Petit, Camille

2015-01-01

CO 2 capture by amine scrubbing, which has a high CO 2 capture capacity and a rapid reaction rate, is the most employed and investigated approach to date. There are a number of recent large-scale demonstrations including the Boundary Dam Carbon Capture Project by SaskPower in Canada that have reported successful implementations of aqueous amine solvent in CO 2 capture from flue gases. The findings from these demonstrations will significantly advance the field of CO 2 capture in the coming years. While the latest efforts in aqueous amine solvents are exciting and promising, there are still several drawbacks to amine-based CO 2 capture solvents including high volatility and corrosiveness of the amine solutions as well as the high parasitic energy penalty during the solvent regeneration step. Thus, in a parallel effort, alternative CO 2 capture solvents, which are often anhydrous, have been developed as the third-generation CO 2 capture solvents. These novel classes of liquid materials include ionic liquids, CO 2 -triggered switchable solvents (i.e., CO 2 -binding organic liquids, reversible ionic liquids), and nanoparticle organic hybrid materials. This paper provides a review of these various anhydrous solvents and their potential for CO 2 capture. Particular attention is given to the mechanisms of CO 2 absorption in these solvents, their regeneration and their processability – especially taking into account their viscosity. While not intended to provide a complete coverage of the existing literature, this review aims at pointing the major findings reported for these new classes of CO 2 capture media.

Calculation of nuclear spin-spin coupling constants using frozen density embedding

Energy Technology Data Exchange (ETDEWEB)

Götz, Andreas W., E-mail: agoetz@sdsc.edu [San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Dr MC 0505, La Jolla, California 92093-0505 (United States); Autschbach, Jochen [Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000 (United States); Visscher, Lucas, E-mail: visscher@chem.vu.nl [Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, Theoretical Chemistry, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)

2014-03-14

We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects in the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.

Structural transition of a homopolymer in solvents mixture

Energy Technology Data Exchange (ETDEWEB)

Guettari, Moez [Laboratoire de Physique de la Matiere Molle, Faculte des Sciences de Tunis, Campus Universitaire, 2092 Tunisia (Tunisia)], E-mail: gtarimoez@yahoo.fr; Aschi, Adel; Gomati, Riadh; Gharbi, Abdelhafidh [Laboratoire de Physique de la Matiere Molle, Faculte des Sciences de Tunis, Campus Universitaire, 2092 Tunisia (Tunisia)

2008-07-01

The present work is aimed at studying the thermodynamic behaviour of a polymer in solvents mixture. Dynamic light scattering is used to measure the hydrodynamic radius of polyvinylpyrrolidone (M{sub w} = 360,000 g/mol), in water/methanol solvents mixture, versus the mixed solvents composition at 25 deg. C. Then, we show that the polymer conformation adopts the Coil-Globule-Coil structure when the methanol molar fraction X{sub A} is varied. This transition is attributed to solvent quality change which result from water and methanol complex formation. The polymer contraction rate calculated for each composition takes its maximum value at X{sub A} = 0.17. Hildebrand theory assuming the solvents mixture as an equivalent solvent was used to analyze the change in mixed solvents quality. These changes can be attributed to dispersive forces in solvents mixture.

In situ/non-contact superfluid density measurement apparatus

Science.gov (United States)

Nam, Hyoungdo; Su, Ping-Hsang; Shih, Chih-Kang

2018-04-01

We present a double-coil apparatus designed to operate with in situ capability, which is strongly desired for superconductivity studies on recently discovered two-dimensional superconductors. Coupled with a scanning tunneling microscope, the study of both local and global superconductivity [for superconducting gap and superfluid density (SFD), respectively] is possible on an identical sample without sample degradations due to damage, contamination, or oxidation in an atmosphere. The performance of the double-coil apparatus was tested on atomically clean surfaces of non-superconducting Si(111)-7 × 7 and on superconducting films of 100 nm-thick Pb and 1.4 nm-ultrathin Pb. The results clearly show the normal-to-superconductor phase transition for Pb films with a strong SFD.

Solvent-Induced Crystallization in Poly(Ethylene Terephthalate) during Mass Transport

Science.gov (United States)

Ouyang, Hao

2001-03-01

The solvent transport in poly(ethylene terephthalate) (PET) and related phase transformation were investigated. The data of mass sorption were analyzed according to Harmon¡¦s model for Case I (Fickian), Case II (swelling) and anomalous transport. This transport process in PET is accompanied by the induced crystallization of the original amorphous state. The transformation was studied by wide angle x-ray scattering (WAXS), small angle x-ray scattering (SAXS), Differential Scanning Calorimeter (DSC), density gradient column, and Fourier Transform Infra-Red (FTIR). During this process, the matrix is under a compressive strain that causes different kinetic path of crystallization as compared to that by thermal annealing. This state of strain will assist the development of the solvent-induced crystallization. It also can be explained in terms of the principle of Le Chatelier if the local equilibrium is assumed. The model regarding the crystallization was proposed in terms of the study of long period L, the crystal thickness lc and the thickness of amorphous layer la, obtained from the linear correlation function and interface distribution function.

Solvent-Dependent Dual Fluorescence of the Push-Pull System 2-Diethylamino-7-Nitrofluorene

KAUST Repository

Larsen, Martin A. B.

2018-01-31

The solvent-dependent excited state behavior of the molecular push-pull system 2-diethylamino-7-nitrofluorene has been explored using femtosecond transient absorption spectroscopy in combination with density functional theory calculations. Several excited state minima have been identified computationally, all possessing significant intramolecular charge transfer character. The experimentally observed dual fluorescence is suggested to arise from a planar excited state minimum and another minimum reached by twisting of the aryl-nitrogen bond of the amino group. The majority of the excited state population, however, undergo non-radiative transitions and potential excited deactivation pathways are assessed in the computational investigation. A third excited state conformer, characterized by twisting around the aryl-nitrogen bond of the nitro group, is reasoned to be responsible for the majority of the non-radiative decays and a crossing between the excited state and ground state is localized. Additionally, ultrafast intersystem crossing is observed in the apolar solvent cyclohexane and rationalized to occur via an El-Sayed assisted transition from one of the identified excited state minima. The solvent thus determines more than just the fluorescence lifetime and shapes the potential energy landscape, thereby dictating the available excited state pathways.

Solvent-Dependent Dual Fluorescence of the Push-Pull System 2-Diethylamino-7-Nitrofluorene

KAUST Repository

Larsen, Martin A. B.; Stephansen, Anne B.; Alarousu, Erkki; Pittelkow, Michael; Mohammed, Omar F.; Sø lling, Theis I

2018-01-01

The solvent-dependent excited state behavior of the molecular push-pull system 2-diethylamino-7-nitrofluorene has been explored using femtosecond transient absorption spectroscopy in combination with density functional theory calculations. Several excited state minima have been identified computationally, all possessing significant intramolecular charge transfer character. The experimentally observed dual fluorescence is suggested to arise from a planar excited state minimum and another minimum reached by twisting of the aryl-nitrogen bond of the amino group. The majority of the excited state population, however, undergo non-radiative transitions and potential excited deactivation pathways are assessed in the computational investigation. A third excited state conformer, characterized by twisting around the aryl-nitrogen bond of the nitro group, is reasoned to be responsible for the majority of the non-radiative decays and a crossing between the excited state and ground state is localized. Additionally, ultrafast intersystem crossing is observed in the apolar solvent cyclohexane and rationalized to occur via an El-Sayed assisted transition from one of the identified excited state minima. The solvent thus determines more than just the fluorescence lifetime and shapes the potential energy landscape, thereby dictating the available excited state pathways.

Quantitation of buried contamination by use of solvents. [degradation of silicone polymers by amine solvents

Science.gov (United States)

Pappas, S. P.; Hsiao, Y. C.; Hill, L. W.

1973-01-01

Spore recovery form cured silicone potting compounds using amine solvents to degrade the cured polymers was investigated. A complete list of solvents and a description of the effect of each on two different silicone polymers is provided.

Solvent-vapor-assisted imprint lithography

NARCIS (Netherlands)

Voicu, Nicoleta E.; Ludwigs, Sabine; Crossland, Edward J. W.; Andrew, Piers; Steiner, Ullrich

2007-01-01

Sub-micrometer features are replicated into high-molecular-weight polymer resists by using solvent-assisted nanoimprint lithography (see figure). By swelling the polymer in a controlled solvent-vapor atmosphere, millibar pressures and ambient temperatures are sufficient to achieve high-fidelity

Solvent Hold Tank Sample Results For MCU-11-1452, MCU-11-1453, MCU-11-1454, MCU-11-1455, MCU-11-1456 And MCU-11-1457

International Nuclear Information System (INIS)

Peters, T.; Fondeur, F.; Fink, S.

2012-01-01

Solvent Hold Tank (SHT) samples are sent to Savannah River National Laboratory (SRNL) to examine solvent composition changes over time. On December 5, 2011, Operations personnel delivered six samples from the SHT (MCU-11-1452 through -1457) for analysis. These samples are intended to verify that the solvent is within the specified composition range. The results from the analyses are presented in this document. Samples were received in p-nut vials containing ∼10 mL each. Once taken into the Shielded Cells, the samples were combined. Samples were removed for analysis by density, semi-volatile organic analysis (SVOA), high performance liquid chromatography (HPLC), and Fourier-Transform Infra-Red spectroscopy (FTIR). Details for the work are contained in a controlled laboratory notebook. Each of the six p-nut vials contained a single phase, with no apparent solids contamination or cloudiness. Table 1 contains the results of the analyses for the combined samples. A duplicate density measurement of the organic phase gave a result of 0.844 g/mL (1.2% residual standard deviation - RSD). Using the density as a starting point, we know that the Isopar(reg s ign) L should be slightly higher than nominal and the other components should be slightly lower than nominal. The results as a whole are internally consistent. All measurements indicate Isopar(reg s ign) L higher than nominal, and Modifier lower than nominal. The extractant result is higher than expected - given the other results, the extractant concentration should be under nominal values. Using the measured density as well as the Isopar(reg s ign) L and Modifier concentrations from the FTIR results, we calculate an extractant concentration of 6888 mg/L. This value is outside the analytical uncertainty of the reported HPLC value. Given the other results, this most likely indicates that the HPLC extractant result was biased high. When compared to the MCU density target of 0.845 g/mL, there is no need to add an Isopar

A Catalog of 1022 Bright Contact Binary Stars

Science.gov (United States)

Gettel, S. J.; Geske, M. T.; McKay, T. A.

2006-01-01

In this work we describe a large new sample of contact binary stars extracted in a uniform manner from sky patrol data taken by the ROTSE-I telescope. Extensive ROTSE-I light-curve data are combined with J-, H-, and K-band near-infrared data taken from the Two Micron All Sky Survey to add color information. Contact binary candidates are selected using the observed period-color relation. Candidates are confirmed by visual examination of the light curves. To enhance the utility of this catalog, we derive a new J-H period-color-luminosity relation and use this to estimate distances for the entire catalog. From these distance estimates we derive an estimated contact binary space density of (1.7+/-0.6)×10-5 pc-3.

Effect of solubility parameter of solvents on electron beam induced graft-polymerization onto polyethylene films

International Nuclear Information System (INIS)

Mori, Koji; Koshiishi, Kenji; Masuhara, Ken-ichi

1992-01-01

Electron beam induced graft-polymerization by the mutual irradiation technique of methyl methacrylate (MMA) and methacrylic acid (MAAc) blended with solvents, which have different solubility parameters δ, onto high density polyethylene films (PE) were investigated at high dose rates (25 Mrad per second). Graft-polymerization mechanisms were discussed on the basis of grafting rates, surface tensions, atomic rations on the surface by XPS, and SEM images of the grafted films. Grafting rates decreased with increasing δ of solvents, and grafting rates for MMA were larger than those for MAAc. Graft chain contents on the surface, which were evaluated in terms of surface tensions and atomic ratios on the surface, increased with increasing δ of solvents, and graft chain contents on the surface of MAAc grafted PE were higher than those of MMA grafted PE. It is assumed that mutual solubility of PE and solvents (monomer solutions), i.e., infiltration of monomer solutions into PE during graft-polymerization, influenced grafting rates and graft sites in films. In case of high mutual solubility, grafting rates were large and graft sites spread from the surface into bulk. On the other hand, in case of low mutual solubility, grafting rates were small and graft sites localized on the surface of films. (author)

Diluent effects in solvent extraction. The Effects of Diluents in Solvent Extraction - a literature study

International Nuclear Information System (INIS)

Loefstroem-Engdahl, Elin; Aneheim, Emma; Ekberg, Christian; Foreman, Mark; Skarnemark, Gunnar

2010-01-01

The fact that the choice of organic diluent is important for a solvent extraction process goes without saying. Several factors, such as e.g. price, flash point, viscosity, polarity etc. each have their place in the planning of a solvent extraction system. This high number of variables makes the lack of compilations concerning diluent effects to an interesting topic. Often the interest for the research concerning a specific extraction system focuses on the extractant used and the complexes built up during an extraction. The diluents used are often classical ones, even if it has been shown that choice of diluent can affect extraction as well as separation in an extraction system. An attempt to point out important steps in the understanding of diluent effects in solvent extraction is here presented. This large field is, of course, not summarized in this article, but an attempt is made to present important steps in the understanding of diluents effects in solvent extraction. Trying to make the information concerning diluent effects and applications more easily accessible this review offers a selected summarizing of literature concerning diluents effects in solvent extraction. (authors)

Solvent extraction studies of RERTR silicide fuels

International Nuclear Information System (INIS)

Gouge, Anthony P.

1983-01-01

Uranium silicide fuels, which are candidate RERTR fuel compositions, may require special considerations in solvent extraction reprocessing. Since Savannah River Plant may be reprocessing RERTR fuels as early as 1985, studies have been conducted at Savannah River Laboratory to demonstrate the solvent extraction behavior of this fuel. Results of solvent extraction studies with both unirradiated and irradiated fuel are presented along with the preliminary RERTR solvent extraction reprocessing flow sheet for Savannah River Plant. (author)

Canyon solvent cleaning with activated alumina

International Nuclear Information System (INIS)

Reif, D.J.

1987-01-01

This paper presents recent work at SRL concerning the cleaning of solvent extraction solvent used at SRP. The paper explains why we undertook the work, and some laboratory studies on two approaches to solvent cleaning, namely extended carbonate washing and use of solid adsorbents. The paper then discusses scale-up of the preferred method and the results of the full-scale cleaning. 19 figs

Physico-chemical properties of binary mixtures of aliphatic and aromatic solvents at 313 K on acoustical data

Science.gov (United States)

Dahire, S. L.; Morey, Y. C.; Agrawal, P. S.

2015-12-01

Density (ρ), viscosity (η), and ultrasonic velocity ( U) of binary mixtures of aliphatic solvents like dimethylformamide (DMF) and dimethylsulfoxide (DMSO) with aromatic solvents viz. chlorobenzene (CB), bromobenzene (BB), and nitrobenzene (NB) have been determined at 313 K. These parameters were used to calculate the adiabatic compressibility (β), intermolecular free length ( L f), molar volume ( V m), and acoustic impedance ( Z). From the experimental data excess molar volume ( V m E ), excess intermolecular free length ( L f E )), excess adiabatic compressibility (βE), and excess acoustic impedance ( Z E) have been computed. The excess values were correlated using Redlich-Kister polynomial equation to obtain their coefficients and standard deviations (σ).

Extraction, scrub, and strip test results for the salt waste processing facility caustic side solvent extraction solvent example

Energy Technology Data Exchange (ETDEWEB)

Peters, T. B. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

2017-08-01

An Extraction, Scrub, and Strip (ESS) test was performed on a sample of Salt Waste Processing Facility (SWPF) Caustic-Side Solvent Extraction (CSSX) solvent and salt simulant to determine cesium distribution ratios (D(Cs)), and cesium concentration in the strip effluent (SE) and decontaminated salt solution (DSS) streams; this data will be used by Parsons to help determine if the solvent is qualified for use at the SWPF. The ESS test showed acceptable performance of the solvent for extraction, scrub, and strip operations. The extraction D(Cs) measured 12.9, exceeding the required value of 8. This value is consistent with results from previous ESS tests using similar solvent formulations. Similarly, scrub and strip cesium distribution ratios fell within acceptable ranges.

Recent Advances in Anhydrous Solvents for CO2 Capture: Ionic Liquids, Switchable Solvents, and Nanoparticle Organic Hybrid Materials

Directory of Open Access Journals (Sweden)

YOUNGJUNE ePARK

2015-10-01

Full Text Available CO2 capture by amine scrubbing, which has a high CO2 capture capacity and a rapid reaction rate, is the most employed and investigated approach to date. There are a number of recent large-scale demonstrations including the Boundary Dam Carbon Capture Project by SaskPower in Canada that have reported successful implementations of aqueous amine solvent in CO2 capture from flue gases. The findings from these demonstrations will significantly advance the field of CO2 capture in the coming years. While the latest efforts in aqueous amine solvents are exciting and promising, there are still several drawbacks to amine-based CO2 capture solvents including high volatility and corrosiveness of the amine solutions, as well as the high parasitic energy penalty during the solvent regeneration step. Thus, in a parallel effort, alternative CO2 capture solvents, which are often anhydrous, have been developed as the third-generation CO2 capture solvents. These novel classes of liquid materials include: Ionic Liquids (ILs, CO2-triggered switchable solvents (i.e., CO2 Binding Organic Liquids (CO2BOLs, Reversible Ionic Liquids (RevILs, and Nanoparticle Organic Hybrid Materials (NOHMs. This paper provides a review of these various anhydrous solvents and their potential for CO2 capture. Particular attention is given to the mechanisms of CO2 absorption in these solvents, their regeneration and their processability – especially taking into account their viscosity. While not intended to provide a complete coverage of the existing literature, this review aims at pointing the major findings reported for these new classes of CO2 capture media.

Co-solvents transesterification of cotton seed oil into biodiesel: Effects of reaction conditions on quality of fatty acids methyl esters

International Nuclear Information System (INIS)

Alhassan, Y.; Kumar, N.; Bugaje, I.M.; Pali, H.S.; Kathkar, P.

2014-01-01

Highlights: • Using co-solvent systems reduce reaction time by 60%. • Only small volume of co-solvent is required to improve the process. • Greater than 90% yields were obtained within the first 10 min. • Physico-chemical and fuel properties of FAMEs were within standard limits. • Acetone was found to be the best co-solvent for the transesterification. - Abstract: Solvent Technology, is gaining the interest of researchers in improving transesterification process recently. Transesterification of cotton seed oil into biodiesel using different mixtures of methanol with Diethyl Ether (DEE), Dichlorobenzene (CBN) or Acetone (ACT) co-solvent systems was conducted. Potassium hydroxide (KOH) was used as the catalyst all through. The reaction conditions optimized include; the molar ratio of co-solvent in methanol, reaction temperature and time. The catalyst concentration was also optimized. The optimization was based on the percentage yields of Fatty Acids Methyl Esters (FAMEs) produced. In addition, the effects of co-solvent systems on physico-chemical properties (Acid value and fatty acids composition) and fuel properties (viscosity, density and calorific value) were investigated as well. The result obtained, indicated 10% (v/v) addition of co-solvents CBN and ACT in methanol was the optimal volume. The optimal reaction temperature was 55 ° 0 C for 10 min when the catalyst concentration of 0.75% (w/w) weight of oil was used. Fuel properties were within the acceptable limit of ASTM and not significantly affected by the co-solvent systems except for the calorific value. It was concluded that the addition of co-solvent reduced the reaction time and improved some fuel properties of the biodiesel produced

Hazardous solvent substitution

International Nuclear Information System (INIS)

Twitchell, K.E.

1995-01-01

Eliminating hazardous solvents is good for the environment, worker safety, and the bottom line. However, even though we are motivated to find replacements, the big question is 'What can we use as replacements for hazardous solvents?'You, too, can find replacements for your hazardous solvents. All you have to do is search for them. Search through the vendor literature of hundreds of companies with thousands of products. Ponder the associated material safety data sheets, assuming of course that you can obtain them and, having obtained them, that you can read them. You will want to search the trade magazines and other sources for product reviews. You will want to talk to users about how well the product actually works. You may also want to check US Environmental Protection Agency (EPA) and other government reports for toxicity and other safety information. And, of course, you will want to compare the product's constituent chemicals with the many hazardous constituency lists to ensure the safe and legal use of the product in your workplace

Net expansion of dried demineralized dentin matrix produced by monomer/alcohol saturation and solvent evaporation.

Science.gov (United States)

Agee, Kelli A; Becker, Thomas D; Joyce, Anthony P; Rueggeberg, Frederick A; Borke, James L; Waller, Jennifer L; Tay, Franklin R; Pashley, David H

2006-11-01

The purpose of this work was to determine if nonaqueous methacrylate monomer/alcohol mixtures could expand dried collapsed demineralized dentin matrix. Thin disks (ca. 200 microm) of human dentin were demineralized and placed in wells beneath contact probes of linear variable differential transformers. The probes were placed on water-saturated expanded matrices to record the shrinkage associated with drying. Monomer mixtures containing hydroxyethyl methacrylate, 2,2-bis[4-(2-hydroxy-3 methacryloyloxy)propoxyphenyl] propane, or triethyleneglycol dimethacrylate were mixed with methanol or ethanol at alcohol/monomer mass fraction % of 90/10, 70/30, 50/50, or 30/70. They were randomly applied to the dried matrices to determine the rate and magnitude of expansion; then shrinkage was recorded during evaporation of the alcohols. The results indicated that matrix expansion was positively correlated with the Hoy's solubility parameters for hydrogen bonding forces (delta(h)) of the monomer/solvent mixtures (p methanol-containing than with ethanol-containing monomer mixtures. For the test solutions, triethyleneglycol dimethacrylate-containing mixtures produced the slowest rate of matrix expansion and hydroxyethyl methacrylate-containing mixtures the most rapid expansion. When the solvents were evaporated, the matrix shrank in proportion to the solvent content and the delta(h) of the monomer-solvent mixtures. The results indicate that expansion of dried, collapsed dentin matrices requires that the delta(h) of the mixtures be larger than 17 (J/cm(3))(1/2). The greater the delta(h) of the monomer solutions, the greater the rate and extent of expansion.

Recent solvent extraction experience at Savannah River

International Nuclear Information System (INIS)

Gray, L.W.; Burney, G.A.; Gray, J.H.; Hodges, M.E.; Holt, D.L.; Macafee, I.M.; Reif, D.J.; Shook, H.E.

1986-01-01

Tributyl phosphate-based solvent extraction processes have been used at Savannah River for more than 30 years to separate and purify thorium, uranium, neptunium, plutonium, americium, and curium isotopes. This report summarizes the advancement of solvent extraction technology at Savannah River during the 1980's. Topics that are discussed include equipment improvements, solvent treatment, waste reduction, and an improved understanding of the various chemistries in the process streams entering, within, and leaving the solvent extraction processes

Effects of temperature and solvent concentration on the solvent crystallization of palm-based dihydroxystearic acid with isopropyl alcohol

Institute of Scientific and Technical Information of China (English)

Gregory F.L.Koay; Teong-Guan Chuah; Sumaiya Zainal-Abidin; Salmiah Ahmad; Thomas S.Y.Choong

2012-01-01

Palm-based dihydroxystearic acid of 69.55％ purity was produced in a 500-kg-per-batch operation pilot plant and purified through solvent crystallization in a custom fabricated simultaneous batch crystallizer unit.The effects of temperature and solvent concentration on yield,particle size distribution and purity were studied.The purity was higher,while the yield and particle size were lower and smaller,respectively,at higher temperature and solvent concentration.The solvent crystallization process efficiency was rated at 66-69％ when carried out with 70-80％ isopropyl alcohol at 20 ℃.

Excited-state inter- and intramolecular proton transfer in methyl 3-hydroxy-2-quinoxalinate: effects of solvent and acid or base concentrations

International Nuclear Information System (INIS)

Dogra, S.K.

2005-01-01

Absorption, fluorescence excitation and fluorescence spectroscopy, combined with time-dependent spectroscopy and semi-empirical (AM1) and density functional theory using Gaussian 98 program calculations have been used to study the effects of solvent and acid or base concentration on the spectral characteristics of methyl 3-hydroxy-2-quinoxalinate (M3HQ). M3HQ is present as enol in less polar solvents and as keto in polar media. In non-polar solvents, large Stokes shifted fluorescence band is assigned to the phototautomer, formed by the excited-state intramolecular proton transfer, whereas fluorescence is only observed from keto in the polar solvents. In aqueous and polar solvents the monocation (MC5/MC6) is formed by protonating the carbonyl oxygen atom in the ground (S 0 ) and the first excited singlet states (S 1 ). Dication is formed by protonating one of ?N- atom of MC5/MC6. Monoanion is formed by deprotonating the phenolic proton of enol in the basic solution. pK a values for different prototropic equilibriums were determined in S 0 and S 1 states and discussed

Solvents interactions with thermochromic print

Directory of Open Access Journals (Sweden)

Mirela Rožić

2017-12-01

Full Text Available In this study, the interactions between different solvents (benzene, acetone, cyclohexanone, various alcohols and water and thermochromic printing ink were investigated. Thermochromic printing ink was printed on metal surface. Components of thermochromic printing inks are polymeric microcapsules and classic yellow offset printing ink. Below its activation temperature, dye and developer within the microcapsules form a blue coloured complex. Therefore, thermochromic print is green. By heating above the activation temperature, blue colour of the complex turns into the leuco dye colourless state and the green colour of the prints turns into the yellow colour of the classic offset pigment. The results of the interaction with various solvents show that the thermochromic print is stable in all tested solvents except in ethanol, acetone and cyclohexanone. In ethanol, the green colour of the print becomes yellow. SEM analysis shows that microcapsules are dissolved. In acetone and cyclohexanone, the green colour of the print turns into blue, and the microcapsules become significantly more visible. Thus, the yellow pigment interacts with examined ketones. Based on the obtained interactions it can be concluded that the microcapsules have more polar nature than the classical pigment particles. Solvent-thermocromic print interactions were analysed using Hansen solubility parameters that rank the solvents based on their estimated interaction capabilities.

PARIS II: Computer Aided Solvent Design for Pollution Prevention

Science.gov (United States)

This product is a summary of U.S. EPA researchers' work developing the solvent substitution software tool PARIS II (Program for Assisting the Replacement of Industrial Solvents, version 2.0). PARIS II finds less toxic solvents or solvent mixtures to replace more toxic solvents co...

On the equilibrium contact angle of sessile liquid drops from molecular dynamics simulations.

Science.gov (United States)

Ravipati, Srikanth; Aymard, Benjamin; Kalliadasis, Serafim; Galindo, Amparo

2018-04-28

We present a new methodology to estimate the contact angles of sessile drops from molecular simulations by using the Gaussian convolution method of Willard and Chandler [J. Phys. Chem. B 114, 1954-1958 (2010)] to calculate the coarse-grained density from atomic coordinates. The iso-density contour with average coarse-grained density value equal to half of the bulk liquid density is identified as the average liquid-vapor (LV) interface. Angles between the unit normal vectors to the average LV interface and unit normal vector to the solid surface, as a function of the distance normal to the solid surface, are calculated. The cosines of these angles are extrapolated to the three-phase contact line to estimate the sessile drop contact angle. The proposed methodology, which is relatively easy to implement, is systematically applied to three systems: (i) a Lennard-Jones (LJ) drop on a featureless LJ 9-3 surface; (ii) an SPC/E water drop on a featureless LJ 9-3 surface; and (iii) an SPC/E water drop on a graphite surface. The sessile drop contact angles estimated with our methodology for the first two systems are shown to be in good agreement with the angles predicted from Young's equation. The interfacial tensions required for this equation are computed by employing the test-area perturbation method for the corresponding planar interfaces. Our findings suggest that the widely adopted spherical-cap approximation should be used with caution, as it could take a long time for a sessile drop to relax to a spherical shape, of the order of 100 ns, especially for water molecules initiated in a lattice configuration on a solid surface. But even though a water drop can take a long time to reach the spherical shape, we find that the contact angle is well established much faster and the drop evolves toward the spherical shape following a constant-contact-angle relaxation dynamics. Making use of this observation, our methodology allows a good estimation of the sessile drop contact

Organic solvents in electromembrane extraction: recent insights

DEFF Research Database (Denmark)

Huang, Chuixiu; Gjelstad, Astrid; Pedersen-Bjergaard, Stig

2016-01-01

the introduction. Under the influence of an electrical field, EME is based on electrokinetic migration of the analytes through a supported liquid membrane (SLM), which is an organic solvent immobilized in the pores of the polymeric membrane, and into the acceptor solution. Up to date, close to 150 research...... articles with focus on EME have been published. The current review summarizes the performance of EME with different organic solvents and discusses several criteria for efficient solvents in EME. In addition, the authors highlight their personal perspective about the most promising organic solvents for EME...... and have indicated that more fundamental work is required to investigate and discover new organic solvents for EME....

The relationship between local liquid density and force applied on a tip of atomic force microscope: a theoretical analysis for simple liquids.

Science.gov (United States)

Amano, Ken-ichi; Suzuki, Kazuhiro; Fukuma, Takeshi; Takahashi, Ohgi; Onishi, Hiroshi

2013-12-14

The density of a liquid is not uniform when placed on a solid. The structured liquid pushes or pulls a probe employed in atomic force microscopy, as demonstrated in a number of experimental studies. In the present study, the relation between the force on a probe and the local density of a liquid is derived based on the statistical mechanics of simple liquids. When the probe is identical to a solvent molecule, the strength of the force is shown to be proportional to the vertical gradient of ln(ρDS) with the local liquid's density on a solid surface being ρDS. The intrinsic liquid's density on a solid is numerically calculated and compared with the density reconstructed from the force on a probe that is identical or not identical to the solvent molecule.

The relationship between local liquid density and force applied on a tip of atomic force microscope: A theoretical analysis for simple liquids

International Nuclear Information System (INIS)

Amano, Ken-ichi; Takahashi, Ohgi; Suzuki, Kazuhiro; Fukuma, Takeshi; Onishi, Hiroshi

2013-01-01

The density of a liquid is not uniform when placed on a solid. The structured liquid pushes or pulls a probe employed in atomic force microscopy, as demonstrated in a number of experimental studies. In the present study, the relation between the force on a probe and the local density of a liquid is derived based on the statistical mechanics of simple liquids. When the probe is identical to a solvent molecule, the strength of the force is shown to be proportional to the vertical gradient of ln(ρ DS ) with the local liquid's density on a solid surface being ρ DS . The intrinsic liquid's density on a solid is numerically calculated and compared with the density reconstructed from the force on a probe that is identical or not identical to the solvent molecule

EXTRACTION OF STRONTIUM(II BY CROWN ETHER: INSIGHTS FROM DENSITY FUNCTIONAL CALCULATION

Directory of Open Access Journals (Sweden)

Saprizal Hadisaputra

2012-12-01

Full Text Available The structures, energetic and thermodynamic parameters of crown ethers with different cavity size, electron donating/withdrawing substituent groups and donor atoms have been determined with density functional method at B3LYP level of theory in gas and solvent phase. Small core quasi-relativistic effective core potentials was used together with the accompanying SDD basis set for Sr2+ and DZP basis set was used for crown ether atoms. Natural bond orbital (NBO analysis was evaluated to characterize the distribution of electrons on the complexes. The interaction energy is well correlated with the values of Strontium charge after complexation, the second order interaction energies (E2 and HOMO-LUMO energy gab (∆Egab. The interaction energy and thermodynamics parameters in gas phase are reduced in solvent phase as the solvent molecules weaken the metal-crown ether interaction. The thermodynamic parameters indicated that less feasibility to extract Sr2+ ion directly from pure water without presence of organic solvent. The theoretical values of extraction energy for Sr(NO32 salt from aqueous solution in different organic solvent is validated by the experimental trend. This study would have strong contribution in planning the experiments to the design of specific host ligand and screening of solvent for extraction of metal ion.

Insect density-plant density relationships: a modified view of insect responses to resource concentrations.

Science.gov (United States)

Andersson, Petter; Löfstedt, Christer; Hambäck, Peter A

2013-12-01

Habitat area is an important predictor of spatial variation in animal densities. However, the area often correlates with the quantity of resources within habitats, complicating our understanding of the factors shaping animal distributions. We addressed this problem by investigating densities of insect herbivores in habitat patches with a constant area but varying numbers of plants. Using a mathematical model, predictions of scale-dependent immigration and emigration rates for insects into patches with different densities of host plants were derived. Moreover, a field experiment was conducted where the scaling properties of odour-mediated attraction in relation to the number of odour sources were estimated, in order to derive a prediction of immigration rates of olfactory searchers. The theoretical model predicted that we should expect immigration rates of contact and visual searchers to be determined by patch area, with a steep scaling coefficient, μ = -1. The field experiment suggested that olfactory searchers should show a less steep scaling coefficient, with μ ≈ -0.5. A parameter estimation and analysis of published data revealed a correspondence between observations and predictions, and density-variation among groups could largely be explained by search behaviour. Aphids showed scaling coefficients corresponding to the prediction for contact/visual searchers, whereas moths, flies and beetles corresponded to the prediction for olfactory searchers. As density responses varied considerably among groups, and variation could be explained by a certain trait, we conclude that a general theory of insect responses to habitat heterogeneity should be based on shared traits, rather than a general prediction for all species.

40 CFR Table 3 to Subpart Pppp of... - Default Organic HAP Mass Fraction for Solvents and Solvent Blends

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 12 2010-07-01 2010-07-01 true Default Organic HAP Mass Fraction for... Organic HAP Mass Fraction for Solvents and Solvent Blends You may use the mass fraction values in the... solvent blend matches both the name and CAS number for an entry, that entry's organic HAP mass fraction...

40 CFR 52.254 - Organic solvent usage.

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 3 2010-07-01 2010-07-01 false Organic solvent usage. 52.254 Section...) APPROVAL AND PROMULGATION OF IMPLEMENTATION PLANS California § 52.254 Organic solvent usage. (a) This... (d) of this section and the architectural coatings and solvent disposal emission limitations...

27 CFR 21.125 - Rubber hydrocarbon solvent.

Science.gov (United States)

2010-04-01

... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Rubber hydrocarbon solvent. 21.125 Section 21.125 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU....125 Rubber hydrocarbon solvent. (a) Rubber hydrocarbon solvent is a petroleum derivative. (b...

The spectral properties of (--epigallocatechin 3-O-gallate (EGCG fluorescence in different solvents: dependence on solvent polarity.

Directory of Open Access Journals (Sweden)

Vladislav Snitsarev

Full Text Available (--Epigallocatechin 3-O-gallate (EGCG a molecule found in green tea and known for a plethora of bioactive properties is an inhibitor of heat shock protein 90 (HSP90, a protein of interest as a target for cancer and neuroprotection. Determination of the spectral properties of EGCG fluorescence in environments similar to those of binding sites found in proteins provides an important tool to directly study protein-EGCG interactions. The goal of this study is to examine the spectral properties of EGCG fluorescence in an aqueous buffer (AB at pH=7.0, acetonitrile (AN (a polar aprotic solvent, dimethylsulfoxide (DMSO (a polar aprotic solvent, and ethanol (EtOH (a polar protic solvent. We demonstrate that EGCG is a highly fluorescent molecule when excited at approximately 275 nm with emission maxima between 350 and 400 nm depending on solvent. Another smaller excitation peak was found when EGCG is excited at approximately 235 nm with maximum emission between 340 and 400 nm. We found that the fluorescence intensity (FI of EGCG in AB at pH=7.0 is significantly quenched, and that it is about 85 times higher in an aprotic solvent DMSO. The Stokes shifts of EGCG fluorescence were determined by solvent polarity. In addition, while the emission maxima of EGCG fluorescence in AB, DMSO, and EtOH follow the Lippert-Mataga equation, its fluorescence in AN points to non-specific solvent effects on EGCG fluorescence. We conclude that significant solvent-dependent changes in both fluorescence intensity and fluorescence emission shifts can be effectively used to distinguish EGCG in aqueous solutions from EGCG in environments of different polarity, and, thus, can be used to study specific EGCG binding to protein binding sites where the environment is often different from aqueous in terms of polarity.

40 CFR Table 3 to Subpart Mmmm of... - Default Organic HAP Mass Fraction for Solvents and Solvent Blends

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 12 2010-07-01 2010-07-01 true Default Organic HAP Mass Fraction for... Part 63—Default Organic HAP Mass Fraction for Solvents and Solvent Blends You may use the mass fraction.... If a solvent blend matches both the name and CAS number for an entry, that entry's organic HAP mass...

Molecular dynamics simulations of a flexible polyethylene: a protein-like behaviour in a water solvent

International Nuclear Information System (INIS)

Kretov, D.A.; Kholmurodov, Kh.T.

2005-01-01

We used molecular dynamics (MD) simulations to study the density and the temperature behaviour of a flexible polyethylene (PE) subjected to various heating conditions and to investigate the PE chain conformational changes in a water solvent. First, we have considered the influence of the heating process on the final state of the polymeric system and the sensitivity of its thermodynamic characteristics (density, energy, etc.) for different heating regimes. For this purpose three different simulations were performed: fast, moderate, and slow heating. Second, we have investigated the PE chain conformational dynamics in water solvent for various simulation conditions and various configurations of the environment. From the obtained results we have got the pictures of the PE dynamical motions in water. We have observed a protein-like behaviour of the PE chain, like that of the DNA and the proteins in water, and have also estimated the rates of the conformational changes. For the MD simulations we used the optimized general-purpose DL P OLY code and the generic DREIDING force field. The MD simulations were performed on the parallel computers and special-purpose MDGRAPE-2 machine

Towards electron transport measurements in chemically modified graphene: effect of a solvent

Energy Technology Data Exchange (ETDEWEB)

Jacobsen, Arnhild; Ensslin, Klaus [Solid State Physics Laboratory, ETH Zurich (Switzerland); Koehler, Fabian M; Stark, Wendelin J, E-mail: arnhildj@phys.ethz.ch, E-mail: fabian.koehler@chem.ethz.ch [Institute for Chemical and Bioengineering, ETH Zurich (Switzerland)

2010-12-15

The chemical functionalization of graphene modifies the local electron density of carbon atoms and hence electron transport. Measuring these changes allows for a closer understanding of the chemical interaction and the influence of functionalization on the graphene lattice. However, not only chemistry, in this case diazonium chemistry, has an effect on electron transport. The latter is also influenced by defects and dopants resulting from different processing steps. Here, we show that the solvents used in the chemical reaction process change the transport properties. In more detail, the investigated combination of isopropanol and heating treatment reduces the doping concentration and significantly increases the mobility of graphene. Furthermore, isopropanol treatment alone increases the concentration of dopants and introduces an asymmetry between electron and hole transport, which might be difficult to distinguish from the effect of functionalization. The results shown in this work demand a closer look at the influence of solvents used for chemical modification in order to understand their influence.

Towards electron transport measurements in chemically modified graphene: effect of a solvent

International Nuclear Information System (INIS)

Jacobsen, Arnhild; Ensslin, Klaus; Koehler, Fabian M; Stark, Wendelin J

2010-01-01

The chemical functionalization of graphene modifies the local electron density of carbon atoms and hence electron transport. Measuring these changes allows for a closer understanding of the chemical interaction and the influence of functionalization on the graphene lattice. However, not only chemistry, in this case diazonium chemistry, has an effect on electron transport. The latter is also influenced by defects and dopants resulting from different processing steps. Here, we show that the solvents used in the chemical reaction process change the transport properties. In more detail, the investigated combination of isopropanol and heating treatment reduces the doping concentration and significantly increases the mobility of graphene. Furthermore, isopropanol treatment alone increases the concentration of dopants and introduces an asymmetry between electron and hole transport, which might be difficult to distinguish from the effect of functionalization. The results shown in this work demand a closer look at the influence of solvents used for chemical modification in order to understand their influence.

Solvation in atomic liquids: connection between Gaussian field theory and density functional theory

Directory of Open Access Journals (Sweden)

V. Sergiievskyi

2017-12-01

Full Text Available For the problem of molecular solvation, formulated as a liquid submitted to the external potential field created by a molecular solute of arbitrary shape dissolved in that solvent, we draw a connection between the Gaussian field theory derived by David Chandler [Phys. Rev. E, 1993, 48, 2898] and classical density functional theory. We show that Chandler's results concerning the solvation of a hard core of arbitrary shape can be recovered by either minimising a linearised HNC functional using an auxiliary Lagrange multiplier field to impose a vanishing density inside the core, or by minimising this functional directly outside the core — indeed a simpler procedure. Those equivalent approaches are compared to two other variants of DFT, either in the HNC, or partially linearised HNC approximation, for the solvation of a Lennard-Jones solute of increasing size in a Lennard-Jones solvent. Compared to Monte-Carlo simulations, all those theories give acceptable results for the inhomogeneous solvent structure, but are completely out-of-range for the solvation free-energies. This can be fixed in DFT by adding a hard-sphere bridge correction to the HNC functional.

Molecular Thermodynamic Modeling of Mixed Solvent Solubility

DEFF Research Database (Denmark)

Ellegaard, Martin Dela; Abildskov, Jens; O’Connell, John P.

2010-01-01

A method based on statistical mechanical fluctuation solution theory for composition derivatives of activity coefficients is employed for estimating dilute solubilities of 11 solid pharmaceutical solutes in nearly 70 mixed aqueous and nonaqueous solvent systems. The solvent mixtures range from...... nearly ideal to strongly nonideal. The database covers a temperature range from 293 to 323 K. Comparisons with available data and other existing solubility methods show that the method successfully describes a variety of observed mixed solvent solubility behaviors using solute−solvent parameters from...

Solvent distillations studies for a reprocessing plant

International Nuclear Information System (INIS)

Ginisty, C.; Guillaume, B.

1989-01-01

The substantial amounts of solvent used in large reprocessing plants are such that considerable care must be paid to solvent management to limit the production of organic wastes. The installation of intensive treatment by chemical regeneration serves to increase the service life of the solvent. General solvent management, combined with a distillation unit under reduced pressure also helps to recycle the two components of the solvent at a low activity level. Distillation also serves to remove the heavy degradation products that are generally responsible for poor hydraulic behavior and for the holdup of radioactive products such as plutonium, zirconium and ruthenium. From the safety standpoint, the flashpoint of the distilled diluent tends to rise. It can therefore be recycled without risk

Molecular surface mesh generation by filtering electron density map.

Science.gov (United States)

Giard, Joachim; Macq, Benoît

2010-01-01

Bioinformatics applied to macromolecules are now widely spread and in continuous expansion. In this context, representing external molecular surface such as the Van der Waals Surface or the Solvent Excluded Surface can be useful for several applications. We propose a fast and parameterizable algorithm giving good visual quality meshes representing molecular surfaces. It is obtained by isosurfacing a filtered electron density map. The density map is the result of the maximum of Gaussian functions placed around atom centers. This map is filtered by an ideal low-pass filter applied on the Fourier Transform of the density map. Applying the marching cubes algorithm on the inverse transform provides a mesh representation of the molecular surface.

Molecular Surface Mesh Generation by Filtering Electron Density Map

Directory of Open Access Journals (Sweden)

Joachim Giard

2010-01-01

Full Text Available Bioinformatics applied to macromolecules are now widely spread and in continuous expansion. In this context, representing external molecular surface such as the Van der Waals Surface or the Solvent Excluded Surface can be useful for several applications. We propose a fast and parameterizable algorithm giving good visual quality meshes representing molecular surfaces. It is obtained by isosurfacing a filtered electron density map. The density map is the result of the maximum of Gaussian functions placed around atom centers. This map is filtered by an ideal low-pass filter applied on the Fourier Transform of the density map. Applying the marching cubes algorithm on the inverse transform provides a mesh representation of the molecular surface.

Radiofrequency contact currents: sensory responses and dosimetry

International Nuclear Information System (INIS)

Kavet, Robert; Tell, R.A.; Olsen, R.G.

2014-01-01

The process of setting science-based exposure standards (or guidelines) for radiofrequency (RF) contact current exposure has been disadvantaged by a lack of relevant data. The authors first review the essential features and results of the available studies and illustrate the apparent discrepancies among them. Then, they examine the manner in which current was administered in these studies and suggest as to how the physical relationship of a contacting finger to the current electrode may play a role in affecting sensory thresholds specific to those configurations. A major factor in this analysis relates to whether current density is uniformly distributed across the contact area or whether an electrode's 'edge effects' enhance currents with a net effect of decreasing apparent thresholds, when expressed as the bulk current entering a subject. For an exposure with a clear hazard potential, thresholds of human sensory response to RF currents require further investigation. (authors)

Handbook of organic solvent properties

CERN Document Server

Smallwood, Ian

2012-01-01

The properties of 72 of the most commonly used solvents are given, tabulated in the most convenient way, making this book a joy for industrial chemists to use as a desk reference. The properties covered are those which answer the basic questions of: Will it do the job? Will it harm the user? Will it pollute the air? Is it easy to handle? Will it pollute the water? Can it be recovered or incinerated? These are all factors that need to be considered at the early stages of choosing a solvent for a new product or process.A collection of the physical properties of most commonly used solvents, their

Multiple sclerosis and organic solvents

DEFF Research Database (Denmark)

Mortensen, J T; Brønnum-Hansen, Henrik; Rasmussen, K

1998-01-01

We investigated a possible causal relation between exposure to organic solvents in Danish workers (housepainters, typographers/printers, carpenters/cabinetmakers) and onset of multiple sclerosis. Data on men included in the Danish Multiple Sclerosis Register (3,241 men) were linked with data from......, and butchers. Over a follow-up period of 20 years, we observed no increase in the incidence of multiple sclerosis among men presumed to be exposed to organic solvents. It was not possible to obtain data on potential confounders, and the study design has some potential for selection bias. Nevertheless......, the study does not support existing hypotheses regarding an association between occupational exposure to organic solvents and multiple sclerosis....

Performance of thermal solvent process in Athabasca reservoir

Energy Technology Data Exchange (ETDEWEB)

Das, Swapan [Marathon Oil (Canada)

2011-07-01

In the petroleum industry, due to depletion of conventional resources and high demand operators are looking into heavy oil and bitumen production. Different recovery methods exist, some of them based on heating the reservoir and others on the use of solvent. Thermal solvent process is a combination of both: a small amount of heat is used to maintain a solvent vapor phase in the reservoir. This process has advantages, solvent is mostly recycled which increases bitumen recovery efficiency and reduces the need for fresh solvent, but it also poses challenges, such as maintaining a vapor chamber and the fact that solvent solubility might be affected by heating. The aim of this paper is to discuss these issues. Simulations and field tests were conducted on bitumen in the the Athabasca region. This paper presented a thermal solvent process and its application's results in Athabasca reservoir.

Two novel solvent system compositions for protected synthetic peptide purification by centrifugal partition chromatography.

Science.gov (United States)

Amarouche, Nassima; Giraud, Matthieu; Forni, Luciano; Butte, Alessandro; Edwards, F; Borie, Nicolas; Renault, Jean-Hugues

2014-04-11

Protected synthetic peptide intermediates are often hydrophobic and not soluble in most common solvents. They are thus difficult to purify by preparative reversed-phase high-performance liquid chromatography (RP-HPLC), usually used for industrial production. It is then challenging to develop alternative chromatographic purification processes. Support-free liquid-liquid chromatographic techniques, including both hydrostatic (centrifugal partition chromatography or CPC) and hydrodynamic (counter-current chromatography or CCC) devices, are mainly involved in phytochemical studies but have also been applied to synthetic peptide purification. In this framework, two new biphasic solvent system compositions covering a wide range of polarity were developed to overcome solubility problems mentioned above. The new systems composed of heptane/tetrahydrofuran/acetonitrile/dimethylsulfoxide/water and heptane/methyl-tetrahydrofuran/N-methylpyrrolidone/water were efficiently used for the CPC purification of a 39-mer protected exenatide (Byetta®) and a 8-mer protected peptide intermediate of bivalirudin (Angiox®) synthesis. Phase compositions of the different biphasic solvent systems were determined by (1)H nuclear magnetic resonance. Physico-chemical properties including viscosity, density and interfacial tension of these biphasic systems are also described. Copyright © 2014 Elsevier B.V. All rights reserved.

Accumulation of solvent-soluble and solvent-insoluble antioxidant phenolics in edible bean sprouts: implication of germination

Directory of Open Access Journals (Sweden)

Ren-You Gan

2016-08-01

Full Text Available Background: Edible bean sprouts are popular fresh vegetables widely recognized for their nutritional quality. However, while their antioxidant capacity and phenolic composition in both solvent-soluble and solvent-insoluble extracts has not been systematically evaluated. Methods: The antioxidant capacity and phenolic composition in both solvent-soluble and solvent-insoluble fractions of 12 cultivars of edible bean sprouts were evaluated, and relationships of antioxidant capacity and total phenolic content were also analyzed. Results: Sprouts demonstrated a wide range of antioxidant capacity and total phenolic content, with lower but substantial antioxidant capacity and total phenolic content in the solvent-insoluble fractions. Highest levels were found in the green mung bean sprout. Phenolic compounds, such as catechin, ellagic acid, ferulic acid, gallic acid and p-coumaric acid were widely detected in these sprouts. Additionally, a positive correlation was discovered between antioxidant capacity and total phenolic content in these edible bean sprouts. Conclusions: Germination generally resulted in the accumulation of antioxidant phenolics in the most edible bean sprouts. Edible bean sprouts with high antioxidant phenolics can be valuable natural sources of dietary antioxidants for the prevention of oxidative stress-related chronic diseases.

Influence of the type of solvent on the development of superhydrophobicity from silane-based solution containing nanoparticles

Science.gov (United States)

Pantoja, M.; Abenojar, J.; Martinez, M. A.

2017-03-01

Superhydrophobic surfaces are very appealing for numerous industrial applications due to their self-cleaning capacity. Although there are different methods to manufacture superhydrophobic surfaces, some of them do not keep the aesthetic appearance of the neat surface. Sol-gel processes are a valid alternative when transparent coatings are desired. The main goal of this research is to study the viability of this method by making superhydrophobic coatings from silane-based solution containing SiO2 nanoparticles. The effect of using different solvents is investigated, as well as the role played by the different components of the solution (silane, nanoparticles and solvent). Solutions of methyltrimethoxisilane (MTS) and tetraethoxysilane (TEOS) and 1% of SiO2 (%wt) were prepared with different solvents (ethanol, ethanol/water and white spirit). The hydrophobicity of the developed coatings is studied using contact angle measurements, while the aesthetic appearance is evaluated with gloss and color measurements. Also, infrared spectroscopy, dynamic light scattering (DSL), and surface tension measurements are used to study the silane solutions. The results show that the capacity of solvents to promote the dispersion of the nanoparticles is crucial to ensuring superhydrophobicity, since these agglomerates provide the micro- and nano- surface roughness required to get a hierarchical structure. However, the combined use of silanes and nanoparticles is key to make a superhydrophobic surface because physical (the surface roughness provided by nanoparticles) and chemical characteristics (hydrophobicity provided by silanes) are coupled.

Morphology and Doping Level of Electropolymerized Biselenophene-Flanked 3,4- Ethylenedioxythiophene Polymer: Effect of Solvents and Electrolytes

International Nuclear Information System (INIS)

Agrawal, Vikash; Shahjad; Bhardwaj, Dinesh; Bhargav, Ranoo; Sharma, Gauri Datt; Bhardwaj, Ramil Kumar; Patra, Asit; Chand, Suresh

2016-01-01

Highlights: • Biselenophene-flanked 3,4-ethylenedioxythiophene polymer films were obtained by electrochemical polymerization. • Supporting electrolyte has significant effect on the doping level, whereas electropolymerized solvent has a major effect on morphology of the polymer films. • Optoelectronic properties and morphology of the electropolymerized films were studied. • Density functional theory (DFT) calculation has been made for optoelectronic properties. - Abstract: Biselenophene-flanked 3,4-ethylenedioxythiophene (EDOT) based polymer films were obtained by electrochemical polymerization. The effects of polymerization conditions such as supporting electrolytes and solvents on doping level, optical property and morphology of the polymer films were systematically studied. Interestingly, we found that polymer prepared by using different supporting electrolytes (TBAPF 6 , TBABF 4 and TBAClO 4 ) has significant effects on the doping level of the polymer films, whereas electropolymerized solvents (acetonitrile and dichloromethane) has no such effects on doping level. The polymer films show reversible dedoping and doping behavior upon treatment with hydrazine hydrate and iodine respectively. Biselenophene-flanked EDOT polymer shows a band gap of about 1.6 eV which is comparable to poly(3,4- ethylenedioxythiophene) (PEDOT) and parent polyselenophene, whereas fine-tuning of HOMO and LUMO energy levels has been found. In contrast, we observed that electropolymerized solvent has a major effect on morphology of the polymer films, while supporting electrolyte has very minor effects on the morphology. The surface morphologies of the polymer films were characterized by scanning electron microscope (SEM) and atomic force microscope (AFM) techniques. We also present an efficient synthesis of bisthiophene-flanked bridged EDOT (ETTE), and biselenophene-flanked bridged EDOT (ESeSeE), and their electrochemical polymerization, characterizations and throughout comparison

Green solvents and technologies for oil extraction from oilseeds.

Science.gov (United States)

Kumar, S P Jeevan; Prasad, S Rajendra; Banerjee, Rintu; Agarwal, Dinesh K; Kulkarni, Kalyani S; Ramesh, K V

2017-01-01

Oilseeds are crucial for the nutritional security of the global population. The conventional technology used for oil extraction from oilseeds is by solvent extraction. In solvent extraction, n -hexane is used as a solvent for its attributes such as simple recovery, non-polar nature, low latent heat of vaporization (330 kJ/kg) and high selectivity to solvents. However, usage of hexane as a solvent has lead to several repercussions such as air pollution, toxicity and harmfulness that prompted to look for alternative options. To circumvent the problem, green solvents could be a promising approach to replace solvent extraction. In this review, green solvents and technology like aqueous assisted enzyme extraction are better solution for oil extraction from oilseeds. Enzyme mediated extraction is eco-friendly, can obtain higher yields, cost-effective and aids in obtaining co-products without any damage. Enzyme technology has great potential for oil extraction in oilseed industry. Similarly, green solvents such as terpenes and ionic liquids have tremendous solvent properties that enable to extract the oil in eco-friendly manner. These green solvents and technologies are considered green owing to the attributes of energy reduction, eco-friendliness, non-toxicity and non-harmfulness. Hence, the review is mainly focussed on the prospects and challenges of green solvents and technology as the best option to replace the conventional methods without compromising the quality of the extracted products.

Compound forming extractants, solvating solvents and inert solvents IUPAC chemical data series

CERN Document Server

Marcus, Y; Kertes, A S

2013-01-01

Equilibrium Constants of Liquid-Liquid Distribution Reactions, Part III: Compound Forming Extractants, Solvating Solvents, and Inert Solvents focuses on the compilation of equilibrium constants of various compounds, such as acids, ions, salts, and aqueous solutions. The manuscript presents tables that show the distribution reactions of carboxylic and sulfonic acid extractants and their dimerization and other reactions in the organic phase and extraction reactions of metal ions from aqueous solutions. The book also states that the inorganic anions in these solutions are irrelevant, since they d

Recent Advances in Anhydrous Solvents for CO{sub 2} Capture: Ionic Liquids, Switchable Solvents, and Nanoparticle Organic Hybrid Materials

Energy Technology Data Exchange (ETDEWEB)

Park, Youngjune [School of Environmental Science and Engineering, Gwangju Institute of Science and Technology (GIST), Gwangju (Korea, Republic of); Lin, Kun-Yi Andrew [Department of Environmental Engineering, National Chung Hsing University, Taichung City (China); Park, Ah-Hyung Alissa, E-mail: ap2622@columbia.edu [Department of Earth and Environmental Engineering, Lenfest Center for Sustainable Energy, Columbia University, New York, NY (United States); Department of Chemical Engineering, Lenfest Center for Sustainable Energy, Columbia University, New York, NY (United States); Petit, Camille, E-mail: ap2622@columbia.edu [Department of Chemical Engineering, Imperial College London, London (United Kingdom)

2015-10-01

CO{sub 2} capture by amine scrubbing, which has a high CO{sub 2} capture capacity and a rapid reaction rate, is the most employed and investigated approach to date. There are a number of recent large-scale demonstrations including the Boundary Dam Carbon Capture Project by SaskPower in Canada that have reported successful implementations of aqueous amine solvent in CO{sub 2} capture from flue gases. The findings from these demonstrations will significantly advance the field of CO{sub 2} capture in the coming years. While the latest efforts in aqueous amine solvents are exciting and promising, there are still several drawbacks to amine-based CO{sub 2} capture solvents including high volatility and corrosiveness of the amine solutions as well as the high parasitic energy penalty during the solvent regeneration step. Thus, in a parallel effort, alternative CO{sub 2} capture solvents, which are often anhydrous, have been developed as the third-generation CO{sub 2} capture solvents. These novel classes of liquid materials include ionic liquids, CO{sub 2}-triggered switchable solvents (i.e., CO{sub 2}-binding organic liquids, reversible ionic liquids), and nanoparticle organic hybrid materials. This paper provides a review of these various anhydrous solvents and their potential for CO{sub 2} capture. Particular attention is given to the mechanisms of CO{sub 2} absorption in these solvents, their regeneration and their processability – especially taking into account their viscosity. While not intended to provide a complete coverage of the existing literature, this review aims at pointing the major findings reported for these new classes of CO{sub 2} capture media.

Study of the Contact Resistance of Interlaced Stainless Steel Yarns Embedded in Hybrid Woven Fabrics

Directory of Open Access Journals (Sweden)

Vasile Simona

2017-06-01

Full Text Available The contact resistance of two interlacing electro-conductive yarns embedded in a hybrid woven fabric will constitute a problem for electro-conductive textiles under certain circumstances. A high contact resistance can induce hotspots, while a variable contact resistance may cause malfunctioning of the components that are interconnected by the electro-conductive yarns. Moreover, the contact robustness should be preserved over time and various treatments such as washing or abrading should not alter the functioning of the electro-conductive textiles. The electrical resistance developed in the contact point of two interlacing electro-conductive yarns is the result of various factors. The influence of diameter of the electro-conductive stainless steel yarns, the weave pattern, the weft density, and the abrasion on the contact resistance was investigated. Hybrid polyester fabrics were produced according to the design of experiments (DoE and statistical models were found that describe the variation of the contact resistance with the selected input parameters. It was concluded that the diameter of the stainless steel warp and weft yarns has a statistically significant influence on the contact resistance regardless of the weave. Weft density had a significant influence on the contact resistance but only in case of the twill fabrics. Abrasion led to an increase in contact resistance regardless of the weave pattern and the type of stainless steel yarn that was used. Finally, a combination of parameters that leads to plain and twill fabrics with low contact resistance and robust contacts is recommended.

A novel method for the determination of migration of contaminants from food contact materials

International Nuclear Information System (INIS)

Thompson, D.; Parry, S.J.; Benzing, R.

1996-01-01

A neutron activation method has been developed for the analysis of high density polyethylene, low density polyethylene, polypropylene, polyethylene terephthalate and polystyrene food contact plastics. The method provides determination of over 50 elements at concentrations below 1 mg kg -1 . This technique has now been extended to study migration from food contact materials into standard food simulants (olive oil, acetic acid, ethanol and water). Samples of plastic are irradiated in a thermal neutron flux to procedure radionuclides of the elements present in the plastic. (author). 5 refs., 7 tabs

Density and Specific Gravity Metrics in Biomass Research

Science.gov (United States)

Micheal C. Wiemann; G. Bruce Williamson

2012-01-01

Following the 2010 publication of Measuring Wood Specific Gravity… Correctly in the American Journal of Botany, readers contacted us to inquire about application of wood density and specific gravity to biomass research. Here we recommend methods for sample collection, volume measurement, and determination of wood density and specific gravity for...

Controlling Actinide Hydration in Mixed Solvent Systems: Towards Tunable Solvent Systems to Close the Fuel Cycle

International Nuclear Information System (INIS)

Clark, Sue B.

2016-01-01

The goal of this project has been to define the extent of hydration the f-elements and other cations in mixed solvent electrolyte systems. Methanol-water and other mixed solvent systems have been studied, where the solvent dielectric constant was varied systematically. Thermodynamic and spectroscopic studies provide details concerning the energetics of complexation and other reactions of these cations. This information has also been used to advance new understanding of the behavior of these cations in a variety of systems, ranging from environmental studies, chromatographic approaches, and ionization processes for mass spectrometry.

Controlling Actinide Hydration in Mixed Solvent Systems: Towards Tunable Solvent Systems to Close the Fuel Cycle

Energy Technology Data Exchange (ETDEWEB)

Clark, Sue B. [Washington State Univ., Pullman, WA (United States). Dept. of Chemistry

2016-10-31

The goal of this project has been to define the extent of hydration the f-elements and other cations in mixed solvent electrolyte systems. Methanol-water and other mixed solvent systems have been studied, where the solvent dielectric constant was varied systematically. Thermodynamic and spectroscopic studies provide details concerning the energetics of complexation and other reactions of these cations. This information has also been used to advance new understanding of the behavior of these cations in a variety of systems, ranging from environmental studies, chromatographic approaches, and ionization processes for mass spectrometry.

Method of decomposing radioactive organic solvent wastes

International Nuclear Information System (INIS)

Uki, Kazuo; Ichihashi, Toshio; Hasegawa, Akira; Sato, Tatsuaki

1986-01-01

Purpose: To decompose radioactive organic solvent wastes or radioactive hydrocarbon solvents separated therefrom into organic materials under moderate conditions, as well as greatly decrease the amount of secondary wastes generated. Method: Radioactive organic solvent wastes comprising an organic phosphoric acid ester ingredient and a hydrocarbon ingredient as a diluent therefor, or radioactive hydrocarbon solvents separated therefrom are oxidatively decomposed by hydrogen peroxide in an aqueous phosphoric acid solution of phosphoric acid metal salts finally into organic materials to perform decomposing treatment for the radioactive organic solvent wastes. The decomposing reaction is carried out under relatively moderate conditions and cause less burden to facilities or the likes. Further, since the decomposed liquid after the treatment can be reused for the decomposing reaction as a catalyst solution secondary wastes can significantly be decreased. (Yoshihara, H.)

Thermodynamic mechanism of density anomaly of liquid water

Directory of Open Access Journals (Sweden)

Makoto eYasutomi

2015-03-01

Full Text Available Although density anomaly of liquid water has long been studied by many different authors up to now, it is not still cleared what thermodynamic mechanism induces the anomaly. The thermodynamic properties of substances are determined by interparticle interactions. We analyze what characteristics of pair potential cause the density anomaly on the basis of statistical mechanics and thermodynamics using a thermodynamically self-consistent Ornstein-Zernike approximation (SCOZA. We consider a fluid of spherical particles with a pair potential given by a hard-core repulsion plus a soft-repulsion and an attraction. We show that the density anomaly occurs when the value of the soft-repulsive potential at hard-core contact is in some proper range, and the range depends on the attraction. Further, we show that the behavior of the excess internal energy plays an essential role in the density anomaly and the behavior is mainly determined by the values of the soft-repulsive potential, especially near the hard core contact. Our results show that most of ideas put forward up to now are not the direct causes of the density anomaly of liquid water.

Permeability of commercial solvents through living human skin

DEFF Research Database (Denmark)

Ursin, C; Hansen, C M; Van Dyk, J W

1995-01-01

A procedure has been developed for measuring the steady state rate of permeation of commercial solvents through living human skin. To get the most consistent results, it was necessary with some solvents to normalize the solvent permeation rate of a given skin sample with its [3H]water permeation...... rate. For other solvents this was not necessary, so the un-normalized data were used. High [3H]water permeation rate also was used as a criterion for "defective" skin samples that gave erroneous permeability rates, especially for solvents having slow permeability. The linearity of the steady state data...... of DMSO and octyl acetate were measured. No octyl acetate was detected and the permeability of DMSO was proportional to its mole fraction in the mixture. The effect of two hours of solvent exposure on the viability of skin (based on DNA synthesis) was measured and found to be very dependent on the solvent....

Usefullness of three-dimensional templating software to quantify the contact state between implant and femur in total hip arthroplasty.

Science.gov (United States)

Inoue, Daisuke; Kabata, Tamon; Maeda, Toru; Kajino, Yoshitomo; Fujita, Kenji; Hasegawa, Kazuhiro; Yamamoto, Takashi; Takagi, Tomoharu; Ohmori, Takaaki; Tsuchiya, Hiroyuki

2015-12-01

It would be ideal if surgeons could precisely confirm whether the planned femoral component achieves the best fit and fill of implant and femur. However, the cortico-cancellous interfaces can be difficult to standardize using plain radiography, and therefore, determining the contact state is a subjective decision by the examiner. Few reports have described the use of CT-based three-dimensional templating software to quantify the contact state of stem and femur in detail. The purpose of this study was to use three-dimensional templating software to quantify the implant-femur contact state and develop a technique to analyze the initial fixation pattern of a cementless femoral stem. We conducted a retrospective review of 55 hips in 53 patients using a short proximal fit-and-fill anatomical stem (APS Natural-Hip™ System). All femurs were examined by density mapping which can visualize and digitize the contact state. We evaluated the contact state of implant and femur by using density mapping. The varus group (cases that had changed varus 2° by 3 months after surgery) consisted of 11 hips. The varus group showed no significant difference with regard to cortical contact in the proximal medial portion (Gruen 7), but the contact area in the distal portion (Gruen 3 and Gruen 5) was significantly lower than that of non-varus group. Density mapping showed that the stem only has to be press-fit to the medial calcar, but also must fill the distal portion of the implant in order to achieve the ideal contact state. Our results indicated that quantifying the contact state of implant and femur by using density mapping is a useful technique to accurately analyze the fixation pattern of a cementless femoral stem.

Probing wavenumbers of current-induced excitations in point-contact experiments

Directory of Open Access Journals (Sweden)

Z Wei

2010-06-01

Full Text Available Z Wei, M TsoiDepartment of Physics, Center for Nano and Molecular Science and Technology, and Texas Materials Institute, The University of Texas at Austin, Austin, TX, USAAbstract: We demonstrate how a mechanical point-contact technique can provide information on the wavenumber of spin waves excited by high-density electrical current in magnetic multilayers. By varying the size of point-contacts, we have been able to control the size of the excitation volume and therefore the wavelength of current-induced spin waves. This leads to a technique with in situ sensitivity to wavenumbers of current-induced excitations. Our detailed size-dependent measurements support the prediction that the excited wavelength is determined by the contact size.Keywords: spin transfer torque, giant magnetoresistance, spin waves, point contact

The relationship between local liquid density and force applied on a tip of atomic force microscope: A theoretical analysis for simple liquids

Energy Technology Data Exchange (ETDEWEB)

Amano, Ken-ichi, E-mail: aman@tohoku-pharm.ac.jp; Takahashi, Ohgi [Faculty of Pharmaceutical Sciences, Tohoku Pharmaceutical University, 4-4-1 Komatsushima, Aoba-ku, Sendai 981-8558 (Japan); Suzuki, Kazuhiro [Department of Electronic Science and Engineering, Kyoto University, Katsura, Nishikyo, Kyoto 615-8510 (Japan); Fukuma, Takeshi [Bio-AFM Frontier Research Center, Kanazawa University, Kakuma-machi, Kanazawa 920-1192 (Japan); Onishi, Hiroshi [Department of Chemistry, Faculty of Science, Kobe University, Nada-ku, Kobe 657-8501 (Japan)

2013-12-14

The density of a liquid is not uniform when placed on a solid. The structured liquid pushes or pulls a probe employed in atomic force microscopy, as demonstrated in a number of experimental studies. In the present study, the relation between the force on a probe and the local density of a liquid is derived based on the statistical mechanics of simple liquids. When the probe is identical to a solvent molecule, the strength of the force is shown to be proportional to the vertical gradient of ln(ρ{sub DS}) with the local liquid's density on a solid surface being ρ{sub DS}. The intrinsic liquid's density on a solid is numerically calculated and compared with the density reconstructed from the force on a probe that is identical or not identical to the solvent molecule.

Electro-responsivity of ionic liquid boundary layers in a polar solvent revealed by neutron reflectance

Science.gov (United States)

Pilkington, Georgia A.; Harris, Kathryn; Bergendal, Erik; Reddy, Akepati Bhaskar; Palsson, Gunnar K.; Vorobiev, Alexei; Antzutkin, Oleg. N.; Glavatskih, Sergei; Rutland, Mark W.

2018-05-01

Using neutron reflectivity, the electro-responsive structuring of the non-halogenated ionic liquid (IL) trihexyl(tetradecyl)phosphonium-bis(mandelato)borate, [P6,6,6,14][BMB], has been studied at a gold electrode surface in a polar solvent. For a 20% w/w IL mixture, contrast matched to the gold surface, distinct Kiessig fringes were observed for all potentials studied, indicative of a boundary layer of different composition to that of the bulk IL-solvent mixture. With applied potential, the amplitudes of the fringes from the gold-boundary layer interface varied systematically. These changes are attributable to the differing ratios of cations and anions in the boundary layer, leading to a greater or diminished contrast with the gold electrode, depending on the individual ion scattering length densities. Such electro-responsive changes were also evident in the reflectivities measured for the pure IL and a less concentrated (5% w/w) IL-solvent mixture at the same applied potentials, but gave rise to less pronounced changes. These measurements, therefore, demonstrate the enhanced sensitivity achieved by contrast matching the bulk solution and that the structure of the IL boundary layers formed in mixtures is strongly influenced by the bulk concentration. Together these results represent an important step in characterising IL boundary layers in IL-solvent mixtures and provide clear evidence of electro-responsive structuring of IL ions in their solutions with applied potential.

Theory of solvent effects on the hyperfine splitting constants in ESR spectra of free radicals

International Nuclear Information System (INIS)

Abe, T.; Tero-Kubota, S.; Ikegami, Y.

1982-01-01

An expression for the effects of solvation and hydrogen bonding on the hyperfine splitting constants of a free radical has been derived by obtaining π-electron spin densities of the radical in solution by perturbation theory. When no hydrogen bonding occurs between the radical and a solvent molecule, the splitting constant is approximately proportional to the Block and Walker parameter of theta(epsilon/sub r/) identical with 3 epsilon/sub r/ (ln epsilon/sub r/)/(epsilon/sub r/ ln epsilon/sub r/ - epsilon/sub r/ + 1) - 6/(ln epsilon/sub r/) - 2, where epsilon/sub r/ is the relative permittivity of the solvent. The expression is successfully applied to the di-tert-butyl nitroxide radical, the 1-methyl-4-(methoxycarbonyl)pyridinyl radical, and other free radicals. The effects of hydrogen bonding are discussed

Densities of Pure Ionic Liquids and Mixtures: Modeling and Data Analysis

DEFF Research Database (Denmark)