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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Electrochemical, thermodynamic, and physical properties of tetradecyltrihexylphosphonium ([P 6,6, 6,14 ] + ) and methyl-propyl piperidinium containing ionic liquids and their propylene carbonate solutions

Here, the viscosity, conductivity, electrochemical window and related thermodynamic properties such as excess volume and dynamic viscosity deviation of two phosphonium ionic liquids were measured and calculated for “as-supplied” and dried neat liquids and also v/v mixtures of 99/1, 95/5, 90/10, 75/25, and 50/50 of the ionic liquids with propylene carbonate (PC). Tetradecyltrihexylphosphonium dicyanamide ([P 6,6,6,14 ] + dicyanamide), Cyphos 105, and tetradecyltrihexylphosphonium bis(trifluororomethanesulfonyl)imide (called bistriflimide) ([P 6,6,6,14 ] + bistriflimide), Cyphos 109, ionic liquids were studied. Generally speaking, there were slight differences in the measured properties of the wet and dried IL solutions which were reflected in differences if the calculated properties. The measured and calculated properties were compared with those collected and derived from a piperidinium-based ionic liquid, methyl-propyl piperidinium bistriflimide. Arrhenius plots for both the viscosity and conductivity were linear, with the linearity of the Litovitz plots being slightly higher. The viscosity and conductivity of the phosphonium solutions yielded Walden Plots that differed from Walden plots of piperidinium solutions and other ionic liquid solutions. For the phosphonium based ionic liquids, the ionicity was found to increase with increasing dilution in propylene carbonate. The electrochemical windows of the ionic liquids were determined as a function of the concentration of the ionic liquid present in the solution. The size of the window generally initially decreased and then increased with the addition of PC for the [P 6,6,6,14 ] + dicyanamide ionic liquid increasing from 3.4 V in the 95/5 v/v (volume Cyphos 105) to volume of PC solvent) to 3.7 in the 50/50 dried IL case. The electrochemical windows of the dried liquids were slightly larger 3.5 V for the 95/5 v/v and 4.2 V for the 50/50 v/v Cyphos 105/PC solutions. The electrochemical window was larger and the conductivity was higher for the piperidinium IL solutions, but since the ionicity increases with dilution, the phosphonium based IL solutions may prove favorable for processes such as electrochemical reduction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Influence of Charge Scaling on the Solvation Properties of Ionic Liquid Solutions

Scaled-charge force fields (FFs) are widely employed in the simulation of neat ionic liquids (ILs), where the charges on the ions are empirically scaled to approximately account for electronic polarization and/or charge transfer. Such charge scaling has been found to yield significant improvement in liquid-state thermodynamic and dynamic properties (when compared to experiment). However, the mean field approximation inherent in charge scaling becomes suspect when applied to IL mixtures or solutions. In this work, we simulate solutions of IL with various nonpolar and polar gas solutes and compare results of charge-scaled and polarizable FFs to experiment. Our results demonstrate that scaling of the Coulomb interaction inherent in scaled-charge FFs leads to an underestimation of the solute–solvent electrostatic interaction and thus also the enthalpy and free energy of solvation; this effect is particularly pronounced for polar solutes. In some cases, we find that this artificial reduction in the solute–solvent interaction can also alter the apparent phase behavior of the resulting solution. Altogether, the totality of our results suggests that explicit polarization (rather than charge scaling) is likely necessary to provide high transferability to both neat IL and IL mixtures and solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Pushing the limits of size selectivity in nanoscale solute separations

Transport of a spherical solute through a cylindrical pore has been modelled for decades using well-established hindered transport theory, predicting solutes with a size smaller than the pore to be rejected nonetheless because of convective and diffusive hindrance; this rejection mechanism prevents extremely sharp solute separations by a membrane. Whereas the model has been historically verified, solute transport through near-perfect isoporous membranes may finally overcome this limitation. Here, in this study, encouraging solute rejections are achieved using nanofabricated, defect-free silicon nitride isoporous membranes. The membrane is challenged by a recirculated feed to increase the opportunity for interactions between solutes and the pore array. Results show the membrane completely reject solutes with greater size than the pore size while effectively allowing smaller solutes to permeate through. With effectively increasing the number of interactions, we propose that a steeper size-selective rejection curve may be achieved. With this traditional hurdle overcome, there is new promise for unprecedented membrane separations through judicious process design and extremely tight pore-size distributions.

Gao, Feng↗
DOE OSTI2018

Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution

The correct treatment of vibronic effects is vital for the modeling of absorption spectra of many solvated dyes. Vibronic spectra for small dyes in solution can be easily computed within the Franck-Condon approximation using an implicit solvent model. However, implicit solvent models neglect specific solute-solvent interactions on the electronic excited state. On the other hand, a straightforward way to account for solute-solvent interactions and temperature-dependent broadening is by computing vertical excitation energies obtained from an ensemble of solute-solvent conformations. Ensemble approaches usually do not account for vibronic transitions and thus often produce spectral shapes in poor agreement with experiment. Here we address these shortcomings by combining zero-temperature vibronic fine structure with vertical excitations computed for a room-temperature ensemble of solute-solvent configurations. In this combined approach, all temperature-dependent broadening is treated classically through the sampling of configurations and quantum mechanical vibronic contributions are included as a zero-temperature correction to each vertical transition. In our calculation of the vertical excitations, significant regions of the solvent environment are treated fully quantum mechanically to account for solute-solvent polarization and charge-transfer. For the Franck-Condon calculations, a small amount of frozen explicit solvent is considered in order to capture solvent effects on the vibronic shape function. We test the proposed method by comparing calculated and experimental absorption spectra of Nile red and the green fluorescent protein chromophore in polar and non-polar solvents. For systems with strong solute-solvent interactions, the combined approach yields significant improvements over the ensemble approach. For systems with weak to moderate solute-solvent interactions, both the high-energy vibronic tail and the width of the spectra are in excellent agreement with experiments

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Isolating solvent–solute hydrogen bonding interactions via 2D IR solvation shell spectroscopy

The solvation shell around a solute is a fundamental feature of liquid-phase solutions, determining the behavior and properties of both the solute and the overall solution. Direct experimental measurements of the solvation shell properties are challenging due to the strong signals generated from the bulk solvent, which overwhelm the small contribution of the solvation shell. Here, we use ultrafast two dimensional infrared (2D IR) spectroscopy and intermolecular cross-peaks to isolate the IR absorption spectrum of methanol molecules in the solvation shell surrounding the solute N-methylacetamide. We demonstrate that the intermolecular coupling between the solvent and solute vibrations is indirectly mediated by a low-frequency hydrogen-bonding mode, suggesting an important mechanism for anharmonic coupling induced by hydrogen bonds. From the relative frequency shifts and cross-peak anisotropy, we find that methanol molecules surrounding N-methylacetamide form stronger and distinctly oriented hydrogen bonds than those in the bulk solvent. Here, we also compare these results with the solvent spectra of the solute N,N-dimethylacetamide to investigate how solute structural changes alter the solvation shell and the contribution of N–H hydrogen bond donation. Our results are supported by molecular dynamics simulations, which provide detailed insights into the hydrogen-bonding distributions. Through these results, we demonstrate 2D solvation shell spectroscopy to be a valuable method for investigating solvation structures and dynamics without interference from the bulk solvent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Stability of trapped solutions of a nonlinear Schrödinger equation with a nonlocal nonlinear self-interaction potential

This work focuses on the study of the stability of trapped soliton-like solutions of a (1 + 1)-dimensional nonlinear Schrödinger equation (NLSE) in a nonlocal, nonlinear, self-interaction potential of the form [|Ψ(x,t)| 2 +|Ψ(-x,t)| 2 ] κ where κ is an arbitrary nonlinearity parameter. Although the system with κ = 1 (i.e. fully integrable case) was first reported by Yang (2018 Phys. Rev. E 98 042202), here in the present work, we extend this model to the one in which κ is arbitrary. This allows us to compare the stability properties of the now trapped solutions to previously found solutions of the more usual NLSE with κ ≠ 1 which are moving soliton solutions. We show that there is a simple, one-component, nonlocal Lagrangian and corresponding action governing the dynamics of the system. Using a collective coordinate method derived from the action as well as assuming the validity of Derrick's theorem, we find that these trapped solutions are stable for 0 < κ < 2 and unstable when κ > 2. At the critical value of κ, i.e. κ = 2, the solution can either collapse or blowup linearly in time when q 0 = 0, where q 0 is the center of the initial density ρ(x, t = 0) = ψ*ψ of the solution. For q 0 ≠ 0 the displaced solution collapses. When κ > 2 initial small displacements from the origin also lead to collapse of the wave function. This phenomenon is not seen in the usual NLSE.

collective coordinates↗
DOE OSTI2019

Effect of solute concentration on the spectral induced polarization response of calcite precipitation

SUMMARY Induced calcite precipitation is used in geotechnics to modify the mechanical and hydrological properties of the underground. Laboratory experiments have shown that spectral induced polarization (SIP) measurements can detect calcite precipitation. However, the results of previous studies investigating the SIP response of calcite precipitation were not fully consistent. This study aims to investigate how the SIP response of calcite depends on solute concentration to explain the differences in SIP response observed in previous studies. A four-phase experiment with SIP measurements on a column filled with sand was performed. In phase I, calcite precipitation was generated for a period of 12 d by co-injecting Na2CO3 and CaCl2 solutions through two different ports. This resulted in a well-defined calcite precipitation front, which was associated with an increase in the imaginary part of the conductivity ($\sigma ^{\prime\prime}$). In phase II, diluted solutions were injected into the column. This resulted in a clear decrease in $\sigma ^{\prime\prime}$. In phase III, the injection of the two solutions was stopped while calcite precipitation continued and solute concentrations in the mixing zone decreased. Again, this decreased $\sigma ^{\prime\prime}$. Finally, the injection rate of the Na2CO3 solution was reduced relative to that of the CaCl2 solution in phase IV. This resulted in a shift of the mixing zone away from the calcite precipitation front established in phase I and an associated decrease of $\sigma ^{\prime\prime}$. These results imply that the SIP response of calcite is highly sensitive to the solute concentration near the precipitates, which may explain previously reported conflicting results.

Izumoto, Satoshi↗
DOE OSTI2025

Hierarchical Network Partitioning for Solution of Potential-Driven, Steady-State Nonlinear Network Flow Equations

The solution of potential-driven steady-state flow in large networks is a task which manifests in various engineering applications, such as transport of natural gas or water through pipeline networks. The resultant system of nonlinear equations depends on the network topology, and in general, there is no numerical algorithm that offers guaranteed convergence to the solution (assuming a solution exists). Some methods offer guarantees in cases where the network topology satisfies certain assumptions, but these methods fail for larger networks. On the other hand, the Newton-Raphson algorithm offers a convergence guarantee if the starting point lies close to the (unknown) solution. It would be advantageous to compute the solution of the large nonlinear system through the solution of smaller nonlinear sub-systems wherein the solution algorithms (Newton-Raphson or otherwise) are more likely to succeed. Here, this letter proposes and describes such a procedure, a hierarchical network partitioning algorithm that enables the solution of large nonlinear systems corresponding to potential-driven steady-state network flow equations.

42 ENGINEERING↗
DOE OSTI2019

Benchmark analytical solutions for steady state high frequency broadband sound fields in three rectangular enclosures

Analytical solutions are presented for broadband sound fields in three rectangular enclosures with absorption applied on the floor and ceiling, rigid sidewalls, and a vertically oriented dipole source. The solutions are intended to serve as benchmarks that can be used to assess the performance of broadband techniques, particularly energy-based methods, in a relatively straightforward configuration with precisely specified boundary conditions. A broadband Helmholtz solution is developed using a frequency-by-frequency modal approach to determine the exact band averaged mean-square pressures along spatial trajectories within each enclosure. Due to the specific choice of enclosure configuration and absorption distribution, an approximate specular solution can be obtained through a summation of uncorrelated image sources. Comparisons between the band averaged Helmholtz solution and the uncorrelated image solution reveal excellent agreement for a wide range of absorption levels and improve the understanding of correlation effects in broadband sound fields. In conclusion, a boundary element solution with diffuse boundaries is also presented, which produces consistently higher mean-square pressures in comparison with the specular solution, emphasizing the careful attention that must be placed on correctly modeling reflecting boundary conditions and demonstrating the errors that can result from assuming a Lambertian surface.

42 ENGINEERING↗
DOE OSTI2017

Development of Multi-physics (Multiphase CFD + MCNP) simulation for generic solution vessel power calculation

The current study aims to predict the steady state power of a generic solution vessel and to develop a corresponding heat transfer coefficient correlation for a Moly99 production facility by conducting a fully coupled multi-physics simulation. A prediction of steady state power for the current application is inherently interconnected between thermal hydraulic characteristics (i.e. Multiphase computational fluid dynamics solved by ANSYS-Fluent 17.2) and the corresponding neutronic behavior (i.e. particle transport solved by MCNP6.2) in the solution vessel. Thus, the development of a coupling methodology is vital to understand the system behavior at a variety of system design and postulated operating scenarios. In this study, we report on the k-effective (keff) calculation for the baseline solution vessel configuration with a selected solution concentration using MCNP K-code modeling. The associated correlation of thermal properties (e.g. density, viscosity, thermal conductivity, specific heat) at the selected solution concentration are developed based on existing experimental measurements in the open literature. The numerical coupling methodology between multiphase CFD and MCNP is successfully demonstrated, and the detailed coupling procedure is documented. In addition, improved coupling methods capturing realistic physics in the solution vessel thermal-neutronic dynamics are proposed and tested further (i.e. dynamic height adjustment, mull-cell approach). As a key outcome of the current study, a multi-physics coupling methodology between MCFD and MCNP is demonstrated and tested for four different operating conditions. Those different operating conditions are determined based on the neutron source strength at a fixed geometry condition. The steady state powers for the generic solution vessel at various operating conditions are reported, and a generalized correlation of the heat transfer coefficient for the current application is discussed. The assessment of multi-physics methodology and preliminary results from various coupled calculations (power prediction and heat transfer coefficient) can be further utilized for the system code validation and generic solution vessel design improvement.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Hybrid Analytics Solution to Improve Coal Power Plant Operations

This project focused on developing advanced methods for thermal performance monitoring of a coal-fueled power plant. The specific goal was to develop and demonstrate a new thermal performance monitoring approach using a hybrid model that integrates a physics-based heat balance model with a machine learning-based pattern recognition model. The hybrid model enables increased accuracy and scope of the thermal analysis and an improved ability to monitor and detect changes in plant operation. This new approach takes full advantage of the individual model capabilities and creates an important new set of capabilities not previously possible using the two types of models separately. Using the heat balance model, a rich set of derived parameters (virtual sensors) are calculated from the measured plant operating data at each time point. The combined measured and derived data values are used by machine learning algorithms to create pattern recognition models over the range of normal unit operation. To create the monitoring models, historical data from normal operation of the plant is first processed by the heat balance model to compute the derived parameter data. The result is a greatly expanded set of normal operating data that can be used as input to create the pattern recognition model. Once the models are calibrated for normal operation, the hybrid model is suitable for use in continuous online monitoring. During online monitoring, new plant operating data is processed first by the heat balance model and then by the pattern recognition model. Results from the pattern recognition model quantify the deviation of each measured or derived parameter from its expected value in normal operation. The hybrid models can detect abnormal changes in plant operating data with very high accuracy and sensitivity. When abnormal behavior is detected, alerts are generated automatically for evaluation by the plant monitoring staff. The new hybrid solution product was developed and verified in the performance of the project. The hybrid solution was tested first in a simulation environment that mimicked the plant data systems and infrastructure used by U.S. power generating plants and utilities. The hybrid solution was then deployed for real-time, online monitoring of an operating coal-fueled power plant at a field test site. Field testing demonstrated that all hybrid solution development objectives were accomplished. The project work was based on combining the capabilities of two existing software products to create the new hybrid solution product. One of these was the existing MapEx® heat balance product and the other was the existing SureSense® advanced pattern recognition product. Each of these separate products was assessed to be at a Technology Readiness Level (TRL) of 9 at the start of the effort. The hybrid solution product was assessed to be at a TRL of 2 at the start of the project based on early feasibility work by the project team. At completion of the field testing performed in the project, the hybrid solution product was assessed to be at a TRL of 7. The project team expects that the hybrid solution product will be deployed commercially and will achieve a TRL of 9 within one year after completion of the project.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS1981

Comments on the Leimanis solution of self-excited rigid body

An attempt is made to apply the solutions contained in a book by Leimanis (1965), which includes the Bodewadt solution, to the performance assessment of the Galileo spacecraft during spin up and spin down maneuvers. Because the Galileo is not precisely symmetric, however, the Bodewadt solution fails to achieve the desired accuracy for useful analysis. It is noted that in the case of the Leimanis solution, the analytic results are incorrect for theoretical reasons. In order to remedy this situation, analytic solutions are developed which satisfy the criterion of high accuracy and provide a useful analytic tool for the performance assessment and maneuver analysis of the Galileo spacecraft and many similar near symmetric spinning spacecraft. Simulation results suggest the relative accuracies of the Bodewadt solution and the author's solution, while the restricted regions of validity of the Leimanis solution are clearly indicated.

Longuski, J. M.↗
NASA NTRS1983

Multiple transonic solutions with a new class of shock transitions in steady isothermal solar and stellar winds

It is shown that a new class of shock transitions arises in the transonic solutions of the steady isothermal solar wind equations when momentum deposition and/or nonradial flow tube divergence give rise to multiple critical points in the flow. These shock transitions between critical solutions occur for a certain range of the parameters which characterize the momentum deposition function. The isothermal wind equations allow multiple transonic solutions in the presence of such shock transitions, yielding a continuous solution passing through an inner critical point and solutions involving a shock transition between critical solutions. It is determined that these multiple transonic solutions have the same flow speed at the base but different supersonic flow speeds at infinity. It is found that the nonradial flow tube divergence and momentum addition are equivalent, which gives rise to multiple critical points and hence to multiple transonic solutions with shock transitions. In addition, the physical relevance of these properties are examined for astrophysical systems such as the inner solar wind, flows in extragalactic jets, and accretion discs.

Habbal, S. R.↗
NASA NTRS1983

Method and apparatus for minimizing convection during crystal growth from solution

A method and apparatus are disclosed for growing in a gravitational field a microscopic crystal from a solution. The solution is held in a vertical chamber which is relatively thin, the thin being generally perpendicular to the vertical. There is a substrate crystal disposed at either the upper or lower end of the chamber and the crystal grows from this substrate crystal in one direction. The temperature conditions of the solution are controlled so that, as the crystal forms, the effects of buoyant convection within the solution are minimized. This is accomplished in two different ways depending upon whether the crystal is grown from the upper or lower end of the chamber. When grown from the upper end of the chamber, the temperature of the solution is controlled so that it remains essentially isothermal so that there is essentially no heat loss from the solution. When the crystal is grown from the lower end of the chamber, the temperature of the solution is controlled so that there is a differential in temperature throughout the solution which provides a positive thermal gradient within the chamber.

Shlichta, P. J.↗
NASA NTRS1986

Effect of solution concentration and aging conditions on PMR-15 resin

High performance liquid chromatography is utilized to evaluate the effect of temperature, solution concentration, and aging time on PMR-15 resin solutions. Fifty- and 70-wt percent PMR-15 resin solutions were prepared from the mixture of 5-norbornene-2,3-dicarboxylic ester (NE) acid, 4.4'-methylenedianiline (MDA), methanol, and 3,3',4.4.-benzophenonetetracarboxylic dimethyl ester (BTDE) acid solution. It is observed that in PMR-15 resin solution aged for 35 days at room temperature NE and MDA react to form amide and imide intermediates. The precipitation data reveal that in the 70-wt percent solution precipitation occurs after 12 days and in the 50-wt percent solution after 20 days; however, at lower temperatures (-11 C, and 2 C) no precipitation is detected. It is concluded that storage of resin solutions and powders at reduced temperatures extends shelf life by reducing the rate of imide formation.

Roberts, G. D.↗
NASA NTRS1992

Nature of fluid flows in differentially heated cylindrical container filled with a stratified solution

Semiconductor crystals such as Hg(1-x)Cd(x)Te grown by unidirectional solidification Bridgmann method have shown compositional segregations in both the axial and radial directions. Due to the wide separation between the liquidus and the solidus of its pseudobinary phase diagram, there is a diffusion layer of higher HgTe content built up in the melt near the melt-solid interface which gives a solute concentration gradient in the axial direction. Because of the higher thermal conductivity in the melt than that in the crystal there is a thermal leakage through the fused silica crucible wall near the melt-solid interface. This gives a thermal gradient in the radial direction. Hart (1971), Thorpe, Hutt and Soulsby (1969) have shown that under such condition a fluid will become convectively unstable as a result of different diffusivities of temperature and solute. It is quite important to understand the effects of this thermosolute convection on the compositional segregation in the unidirectionally solidified crystals. To reach this goal, we start with a simplified problem. We study the nature of fluid flows of a stratified solution in a cylindrical container with a radial temperature gradient. The cylindrical container wall is considered to be maintained at a higher temperature than that at the center of the solution and the solution in the lower gravitational direction has higher solute concentration which decrease linearly to a lower concentration and then remain constant to the top of the solution. The sample solution is taken to be salt water.

Wang, Jai-Ching↗
NASA NTRS1995

Device and method for screening crystallization conditions in solution crystal growth

A device and method for detecting optimum protein crystallization conditions and for growing protein crystals in either 1g or microgravity environments comprising a housing, defining at least one pair of chambers for containing crystallization solutions is presented. The housing further defines an orifice therein for providing fluid communication between the chambers. The orifice is adapted to receive a tube which contains a gelling substance for limiting the rate of diffusive mixing of the crystallization solutions. The solutions are diffusively mixed over a period of time defined by the quantity of gelling substance sufficient to achieve equilibration and to substantially reduce density driven convection disturbances therein. The device further includes endcaps to seal the first and second chambers. One of the endcaps includes a dialysis chamber which contains protein solution in which protein crystals are grown. Once the endcaps are in place, the protein solution is exposed to the crystallization solutions wherein the solubility of the protein solution is reduced at a rate responsive to the rate of diffusive mixing of the crystallization solutions. This allows for a controlled approach to supersaturation and allows for screening of crystal growth conditions at preselected intervals.

Carter, Daniel C.↗
NASA NTRS1997

Device and Method for Screening Crystallization Conditions in Solution Crystal Growth

A device and method for detecting optimum protein crystallization conditions and for growing protein crystals in either 1 g or microgravity environments comprising a housing defining at least one pair of chambers for containing crystallization solutions. The housing further defines an orifice therein for providing fluid communication between the chambers. The orifice is adapted to receive a tube which contains a gelling substance for limiting the rate of diffusive mixing of the crystallization solutions. The solutions are diffusively mixed over a period of time defined by the quantity of gelling substance sufficient to achieve equilibration and to substantially reduce density driven convection disturbances therein. The device further includes endcaps to seal the first and second chambers. One of the endcaps includes a dialysis chamber which contains protein solution in which protein crystals are grown. Once the endcaps are in place. the protein solution is exposed to the crystallization solutions wherein the solubility of the protein solution is reduced at a rate responsive to the rate of diffusive mixing of the crystallization solutions. This allows for a controlled approach to supersaturation and allows for screening of crystal growth conditions at preselected intervals.

Carter, Daniel C.↗