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DOE OSTI2015

Bidirectional Photoinduced Electron Transfer in Ruthenium(II)-Tris-bipyridyl-Modified PpcA, a Multi-heme c -Type Cytochrome from Geobacter sulfurreducens

PpcA, a tri-heme cytochrome c7 from Geobacter sulfurreducens was investigated as a model for photosensitizer-initiated electron transfer within a multi-heme "molecular wire" protein architecture. E. coli expression of PpcA was found to be tolerant of cysteine site-directed mutagenesis, demonstrated by the successful expression of natively folded proteins bearing cysteine mutations at a series of sites selected to vary characteristically with respect to the three -CXXCH- heme binding domains. A preliminary survey of 5 selected mutants found that the introduced cysteines can be readily covalently linked to a Ru(II)-(2,2'-bpy)2(4-bromomethyl-4’-methyl-2,2'-bpy) photosensitizer (where bpy = bipyridine), and that the linked constructs support both photo-oxidative and photo-reductive quenching of the photosensitizer excited-state, depending upon the initial heme redox state. For photo-oxidative electron transfer, apparent heme reduction risetimes were found to vary from 7 x 10-12 s to 5 x 10-8 s, depending upon the site of photosensitizer linking. The excited-state electron transfers are about 103-fold faster than any previously reported photosensitizer-redox protein covalently linked construct. Preliminary conformational analysis using molecular dynamics simulations shows that rates for electron transfer track both the distance and pathways for electron transfer. Two mutants with the fastest charge transfer rates, A23C and K29C, showed a significant role of specific paths for electron transfer. While K29C labeled mutant was expected to have approximately 0.8Å greater donor-acceptor distance, it showed 20-fold faster charge separation rate. Clear evidence for inter-heme electron transfer within the multi-heme protein is not detected within the lifetimes of the charge separated states. These results demonstrate an opportunity to develop multi-heme c-cytochromes for investigation of electron transfer in protein "molecular wires" and to serve as frameworks for metalloprotein designs that support multiple electron transfer redox chemistry.

Kokhan, Oleksandr↗

DOE OSTI2016

The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures

Here, the success of van der Waals (vdW) heterostructures, made of graphene, metal dichalcogenides, and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that vdW heterostructues can exhibit ultra-fast charge transfer despite the weak binding of the heterostructure. Using time-dependent density functional theory molecular dynamics, we identify a strong dynamic coupling between the vdW layers associated with charge transfer. This dynamic coupling results in rapid nonlinear coherent charge oscillations which constitute a purely electronic phenomenon and are shown to be a general feature of vdW heterostructures provided they have a critical minimum dipole coupling. Application to MoS2/WS2 heterostructure yields good agreement with experiment, indicating near complete charge transfer within a timescale of 100 fs.The success of van der Waals heterostructures made of graphene, metal dichalcogenides and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that van der Waals heterostructues can exhibit ultrafast charge transfer despite the weak binding of these heterostructures. Here we find, using time-dependent density functional theory molecular dynamics, that the collective motion of excitons at the interface leads to plasma oscillations associated with optical excitation. By constructing a simple model of the van der Waals heterostructure, we show that there exists an unexpected criticality of the oscillations, yielding rapid charge transfer across the interface. Application to the MoS2/WS2 heterostructure yields good agreement with experiments, indicating near complete charge transfer within a timescale of 100 fs.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Proton transfer in microbial electrolysis cells

Proton transfer and electron transfer are of prime importance in the development of microbial electrochemical cells. While electron transfer is primarily controlled by biology, proton transfer is controlled by process engineering and cell design. To develop commercially feasible technologies around the concept of a bioelectrochemical cell, real feedstocks have to be explored and associated limitations have to be identified. Here in this study, the proton transfer rate was quantified for a microbial electrolysis cell (MEC) and its dependence on process parameters was investigated using a proton balance model. The reaction system consisted of a biomass-derived pyrolytic aqueous stream as a substrate producing hydrogen in a flow-through MEC. The proton transfer rate increased with anode flow rate and organic loading rate up to a maximum of 0.36 ± 0.01 moles per m 2 per h, equivalent to a hydrogen production rate of 9.08 L per L per day. Higher rates of hydrogen production, reaching 11.7 ± 0.2 L per L per day were achieved, when additional protons were provided via the cathode buffer. Electrochemical impedance spectroscopy shows that proton transfer was the dominant resistance in the production of hydrogen. The quantification of proton transfer rates for MECs with potential for biorefinery application and the demonstration of high hydrogen production rates approaching those required for commercial consideration indicate the strong potential of this technology for renewable hydrogen production. Understanding the transport phenomenon in bioelectrochemical cells is of great significance since these systems have potential for wide-ranging applications including energy production, bioremediation, chemical and nanomaterial synthesis, electro-fermentation, energy storage, desalination, and produced water treatment. Electron transfer in anode biofilms has been investigated extensively, but proton transfer studies are also important, since many cathodic half reactions require protons as the reactant. Determination of transport rates via proton balance was investigated in microbial electrolysis cells, which can be applied to other forms of microbial electrochemical systems. Lastly, these systems have a unique niche in the development of future biorefineries as a means of recovering energy from waste streams with potential for water recycle, making them an integral part of the water–energy nexus focus area.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1986

Evaluation of transfer films of Salox M on 440C for HPOTP bearing cage applications, task 119

The objective of the task was to evaluate the suitability of a bronze-filled polytetra fluoroethylene (Salox M) as the cage material in Space Shuttle Main Engine (SSME) high pressure oxygen turbo pump (HPOTP) bearings. The role of the cage pocket material will be to provide a transferred lubricating interface at the ball-race contact region. A series of experiments was conducted which involved block-on-ring tests (the block was the polytetrafluoroethylene (PTFE) -filled material and the ring was through-hardened 440C steel) and high speed traction tests of two 440C disks with one disk rubbed with a PTFE block to generate a transfer film. Measurements included post test visual observations of the condition of the 440C, wear rate measurements of the blocks, and traction measurements between the disks. It was observed that both Salox M and glass-filled PTFE (Armalon) transferred PTFE to 440C at cryogenic temperatures. Bronze is also transferred to uncoated 440C from the Salox M. At room temperature no PTFE transfer was observed in the high speed disk tests due to severe frictional heating, although bronze transfer still occurred with the bronze-PTFE Salox M material. Since the bearing will operate at cryogenic temperature, transfer films are very probable. Salox M wore slightly, although probably tolerably, more than glass-filled PTFE against 440C. However, Salox M is clearly less abrasive to 440C than is the glass-filled material. When the surface layer of PTFE is depleted from the glass-filled material, the glass fibers tend to seriously abrade the steel. This problem does not occur with Salox M. The surface roughness studies indicate that smooth balls are quite reasonable for transfer films. No significant difference in wear rates of the candidate cage materials was observed when the 440C surface finish was increased from 0.025 micron to 0.1 micron cla. At higher levels of roughness, the wear rate increased. Two surface coatings (MoS2 and TiN) were tested. The surface coatings tended to reduce the Salox M wear rate and reduce bronze transfer. PTFE transfer at cryogenic temperatures still occurred with the surface coatings. Two cage design concepts are presented utilizing Salox M material. One design involves a metal-reinforced Salox M cage, while the second design uses Salox M inserts in a metal structure.

Barber, S. A.↗

NASA NTRS1987

Optimal time free nodal transfers between elliptical orbits

The paper presents the necessary conditions for the minimum fuel, time-free transfer between two noncoplanar elliptical orbits. It is shown that the solution is obtained by solving a system of three nonlinear equations for three unknowns. The case where the impulses are applied along the line of nodes is discussed. In general, this nodal transfer is nonoptimal, but the characteristic velocity for the best nodal transfer, called the minimizing nodal transfer, is reasonably close to the one for the optimal transfer for it to be useful as a substitute for a practical transfer. Furthermore, when the relative position of the two terminal orbits is varied, the two characteristic velocities, for the minimizing nodal transfer and the optimal transfer, exhibit the same trend in the sense that they pass through their maxima and minima at nearly the same relative position. This makes the set of explicit formulas for computing the minimizing nodal transfer, as presented in this paper, a useful tool for designing a minimum fuel transfer between several orbits.

Vinh, Nguyen X.↗

NASA NTRS1994

Experimental Study of Vane Heat Transfer and Aerodynamics at Elevated Levels of Turbulence

A four vane subsonic cascade was used to investigate how free stream turbulence influences pressure surface heat transfer. A simulated combustor turbulence generator was built to generate high level (13 percent) large scale (Lu approximately 44 percent inlet span) turbulence. The mock combustor was also moved upstream to generate a moderate level (8.3 percent) of turbulence for comparison to smaller scale grid generated turbulence (7.8 percent). The high level combustor turbulence caused an average pressure surface heat transfer augmentation of 56 percent above the low turbulence baseline. The smaller scale grid turbulence produced the next greatest effect on heat transfer and demonstrated the importance of scale on heat transfer augmentation. In general, the heat transfer scaling parameter U(sub infinity) TU(sub infinity) LU(sub infinity)(exp -1/3) was found to hold for the turbulence. Heat transfer augmentation was also found to scale approximately on Re(sub ex)(exp 1/3) at constant turbulence conditions. Some evidence of turbulence intensification in terms of elevated dissipation rates was found along the pressure surface outside the boundary layer. However, based on the level of dissipation and the resulting heat transfer augmentation, the amplification of turbulence has only a moderate effect on pressure surface heat transfer. The flow field turbulence does drive turbulent production within the boundary layer which in turn causes the high levels of heat transfer augmentation. Unlike heat transfer, the flow field straining was found to have a significant effect on turbulence isotropy. On examination of the one dimensional spectra for u' and v', the effect to isotropy was largely limited to lower wavenumber spectra. The higher wavenumber spectra showed little or no change. The high level large scale turbulence was found to have a strong influence on wake development. The free stream turbulence significantly enhanced mixing resulting in broader and shallower wakes than the baseline case. High levels of flow field turbulence were found to correlate with a significant increase in total pressure loss in the core of the flow. Documenting the wake growth and characteristics provides boundary conditions for the downstream rotor.

Ames, Forrest E.↗

NASA NTRS2004

Boiling Heat Transfer Mechanisms in Earth and Low Gravity: Boundary Condition and Heater Aspect Ratio Effects

Boiling is a complex phenomenon where hydrodynamics, heat transfer, mass transfer, and interfacial phenomena are tightly interwoven. An understanding of boiling and critical heat flux in microgravity environments is of importance to space based hardware and processes such as heat exchange, cryogenic fuel storage and transportation, electronic cooling, and material processing due to the large amounts of heat that can be removed with relatively little increase in temperature. Although research in this area has been performed in the past four decades, the mechanisms by which heat is removed from surfaces in microgravity are still unclear. Recently, time and space resolved heat transfer data were obtained in both earth and low gravity environments using an array of microheaters varying in size between 100 microns to 700 microns. These heaters were operated in both constant temperature as well as constant heat flux mode. Heat transfer under nucleating bubbles in earth gravity were directly measured using a microheater array with 100 m resolution operated in constant temperature mode with low and high subcooled bulk liquid along with images from below and from the side. The individual bubble departure diameter and energy transfer were larger with low subcooling but the departure frequency increased at high subcooling, resulting in higher overall heat transfer. The bubble growth for both subcoolings was primarily due to energy transfer from the superheated liquid layer relatively little was due to wall heat transfer during the bubble growth process. Oscillating bubbles and sliding bubbles were also observed in highly subcooled boiling. Transient conduction and/or microconvection was the dominant heat transfer mechanism in the above cases. A transient conduction model was developed and compared with the experimental data with good agreement. Data was also obtained with the heater array operated in a constant heat flux mode and measuring the temperature distribution across the array during boiling. The instantaneous heat transfer into the substrate was numerically determined and subtracted from the supplied heat to obtain the wall to liquid heat flux.

Kim, Jungho↗

DOE OSTI2012

2013 MOLECULAR ENERGY TRANSFER GORDON RESEARCH CONFERENCE (JANUARY 13-18, 2013 - VENTURA BEACH MARRIOTT, VENTURA CA

Sessions covered all areas of molecular energy transfer, with 10 sessions of talks and poster sessions covering the areas of :  Energy Transfer in Inelastic and Reactive Scattering  Energy Transfer in Photoinitiated and Unimolecular Reactions  Non-adiabatic Effects in Energy Transfer  Energy Transfer at Surfaces and Interfaces  Energy Transfer in Clusters, Droplets, and Aerosols  Energy Transfer in Solution and Solid  Energy Transfer in Complex Systems  Energy Transfer: New vistas and horizons  Molecular Energy Transfer: Where Have We Been and Where are We Going?

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Axial flow heat exchanger devices and methods for heat transfer using axial flow devices

Systems and methods described herein are directed to rotary heat exchangers configured to transfer heat to a heat transfer medium flowing in substantially axial direction within the heat exchangers. Exemplary heat exchangers include a heat conducting structure which is configured to be in thermal contact with a thermal load or a thermal sink, and a heat transfer structure rotatably coupled to the heat conducting structure to form a gap region between the heat conducting structure and the heat transfer structure, the heat transfer structure being configured to rotate during operation of the device and flow a heat transfer medium in a substantially axial direction through the heat transfer structure. In example devices heat may be transferred across the gap region from a heated axial flow of the heat transfer medium to a cool stationary heat conducting structure, or from a heated stationary conducting structure to a cool axial flow of the heat transfer medium.

42 ENGINEERING↗

DOE OSTI2024

Particle-wall heat transfer in narrow-channel bubbling fluidized beds for thermal energy storage

Robust metal oxide particles can provide low-cost and stable thermal energy storage (TES) to temperatures up to 1200 °C or higher. The transfer of heat into and out of the particles in cost-effective high-temperature particle heat exchangers remains a principal challenge to implementing particle-based TES. The present work expands on prior studies of particle-wall heat transfer in narrow-channel fluidized beds operated in the bubbling fluidization regime. Batch-mode experiments with various oxide particles over a range of temperatures and airflow rates indicate that particle-wall heat transfer increases with higher bed temperature and decreasing particle size. Measured particle-wall heat transfer coefficients in a 12 mm deep channel are fit to a Nusselt number correlation proportional to a non-monotonic function of excess fluidization velocity. Particle-wall heat transfer coefficients rise rapidly with excess fluidization velocities until reaching a maximum at intermediate air velocities due to a trade-off between enhanced transverse particle mixing and decreasing particle volume fraction with increased fluidization velocity. The heat transfer coefficient reaches a maximum of ≈ 400% of values without fluidization for oxide particles ranging in diameter d p from 159 to 408 μm. For the smallest particles tested, composed of olivine sand, particle-wall heat transfer coefficients peak above 1100 Wm –2 K –1 at 450 °C. 100-h tests at 500 °C and near-optimal heat transfer fluidization velocities indicated minimal wall wear or oxide scaling. Furthermore, high particle-wall heat transfer coefficients suggest narrow channel fluidized beds as a potential pathway for reducing the required surface area and cost of high-temperature particle heat exchangers, as needed in large-scale thermal energy storage applications.

14 SOLAR ENERGY↗

DOE OSTI2025

Leveraging transfer learning and leaf spectroscopy for leaf trait prediction with broad spatial, species, and temporal applicability

Accurate and reliable prediction of leaf traits is crucial for understanding plant adaptations to environmental variation, monitoring terrestrial ecosystems, and enhancing comprehension of functional diversity and ecosystem functioning. Currently, various approaches (e.g., statistical, physical models) have been developed to estimate leaf traits through hyperspectral remote sensing and leaf spectroscopy. However, the absence of high-performing, transferable, and stable models across various domains of space, plant functional types (PFTs) and seasons hinder our ability to quantify and comprehend spatiotemporal variations in leaf traits. This study proposes robust and highly transferable models for better predicting leaf traits with hyperspectral reflectance. Initially, three datasets were assembled, pairing common leaf traits — chlorophyll (Chla+b), carotenoids (Ccar), leaf mass per area (LAM), equivalent water thickness (EWT) — with leaf spectra measurements collected across diverse geographic locations in the U.S. and Europe, PFTs, and seasons. Measurements were acquired using spectroradiometers (e.g., ASD FieldSpec 3/4/Pro and SVC HR-1024i) with integrating spheres, leaf clips, and contact probes. Here, we then developed transfer learning-based hybrid models that incorporated the domain knowledge of radiative transfer models (RTMs) through pretraining processes and were well-constrained by fine-tuning with field measurements. Through comparison with other state-of-the-art statistical models, including partial-least squares regression (PLSR) and Gaussian Process Regression (GPR), as well as pure physical models, we found that the proposed transfer learning models achieved better predictive performance and higher transferability. Specifically, compared to other statistical models and pure RTMs, the transfer learning model exhibited higher coefficient of determination (R 2 ) values with range of 0.01 to 0.79, lower normalized root mean square error (NRMSE) with range of 0.06 % to 33.25 % in model performance. Additionally, the models exhibited improved transferability, with higher R 2 values range from 0.04 to 0.32, lower NRMSE range from 0.08 % to 30.81 %. The findings underscore that transfer learning models through integrating domain knowledge from RTMs and limited observations, can harness the advantages of both RTMs and statistical models and serve as a promising approach for effectively predicting leaf traits.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Role of a 3D Structure in Energy Transfer in Mixed-Ligand Metal–Organic Frameworks

We present a detailed investigation of the photophysical properties of mixed-ligand pyrene- and porphyrin-based metal–organic frameworks (MOFs) as a function of their 3D structure. Solvothermal reactions between metal salts (InCl 3 , Zr(acac) 4 , and ZrCl 4 ) and suitable ratios of 1,3,6,8-tetrakis(p-benzoic acid)pyrene (TBAPy) and meso-tetrakis- (4-carboxyphenyl)porphyrin (TCPP) were performed to prepare a series of mixed-ligand ROD-7, NU-901, and NU-1000 MOFs. Time-resolved and steady-state fluorescence measurements were conducted on the mixed-ligand MOFs to study their photophysics. Based on the results, we concluded that upon excitation of TBAPy linkers in the MOFs, singlet excitation energy migrates across TBAPy linkers until it finds a TCPP unit. TCPP acts as an energy trap and quenches the excitation. The efficiency of TBAPy-to-TBAPy energy transfer was found to be sensitive to the structural parameters of MOFs. Analysis of steady-state and time-resolved fluorescence data revealed that excitation energy transfer (EET) is most efficient in ROD-7, followed by NU-901 and NU-1000. We propose that topology that invokes the shorter interchromophoric distances between TBAPy linkers in ROD-7 is responsible for its higher EET efficiency. The distance dependence of the EET rate constant (kEET) was investigated to gain insight into the mechanistic aspects of energy transfer in MOFs. This study revealed that (a) energy transfer in MOFs deviates from the classical Förster model and (b) the geometrical arrangement of linkers influences the mechanism of EET in MOFs. A theoretical investigation was also performed to determine energy-transfer rate constants along different directions and assess the directionality of energy transfer in these MOFs. The magnitude of rate constants indicated that energy transfer in ROD-7 should be highly anisotropic along the stacking direction. Furthermore, these findings suggest that ROD-7 is a promising candidate to play the role of the light-harvesting and energy-transfer component in solar energy conversion devices, where directional energy transfer is required.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Janus Monolayers for Ultrafast and Directional Charge Transfer in Transition Metal Dichalcogenide Heterostructures

Charge transfer properties of van der Waals heterostructures formed by Janus and regular transition metal dichalcogenide monolayers are studied by time-resolved pump–probe measurements and photoluminescence spectroscopy. Measurements of electron and hole transfer in three heterostructures with atomic layer sequences of S–W–Se/S–W–S, Se–W–S/S–W–S, and S–W–Se/Se–W–Se reveal that charge transfer from regular to Janus monolayers is ultrafast regardless of the direction of the built-in electric field of the Janus monolayer (Janus field). However, the charge transfer from Janus to regular layers is directional and controlled by the Janus field. When the current direction is along the field, the charge transfer is ultrafast and efficient, while the field blocks the charge transfer with an opposite charge current direction. The transferred carriers form interlayer excitons with extended lifetimes compared to the intralayer excitons. The demonstrated ultrafast and directional charge transfer between Janus and regular TMD layers shows that the Janus structures can be used to make 2D heterostructures with efficient and directional charge transfer properties.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Revealing Parallel Inter‐ and Intra‐Ligand Charge Transfer Dynamics in [Ru(L) 2 (dppz)] 2+ Molecular Lightswitch with N K‐Edge X‐Ray Absorption Spectroscopy

In photoactive metal complexes the localization of photoexcited charges dictates the site of chemical reactivity, but few studies measure the charge redistribution in these systems with spatial precision. Herein, we track the inter- and intra-ligand charge transfer processes that underpin light-driven charge separation in the well-studied “molecular lightswitch” [Ru(bpy) 2 dppz] 2+ (aqueous [Ruthenium II (2,2′-bipyridine)2(dipyrido[3,2-a:2′,3′-c]phenazine)] 2+ [Cl − ] 2 ) by probing the electronic structure of ligand nitrogen atoms in real-time using ultrafast X-ray absorption spectroscopy and first principles calculations. We confirm the localization of excited electron density on the phenazine N atoms of dppz and we newly identify two parallel electron transfer pathways to populate this state. Sub-70 fs electron transfer to the phenazine portion of dppz is observed and attributed to intra-ligand electron transfer following Ru-to-dppz metal-to-ligand charge transfer (MLCT) excitation. This fast charge transfer was not reported in prior ultrafast studies. The slower (ca. 2 ps) charge transfer reported extensively in time-resolved optical absorption and emission studies is reassigned here to inter-ligand electron “hopping” between nearly isoenergetic ligand moieties following Ru-to-bpy MLCT excitation. In conclusion, the results demonstrate much faster charge separation than previously identified in this well-studied system, highlighting how extended azaacene ligand motifs promote the competitive charge transfer processes needed to drive light-driven electron transfer chemistry.

Donor-acceptor systems↗

DOE OSTI2013

A second order radiative transfer equation and its solution by meshless method with application to strongly inhomogeneous media

A new second order form of radiative transfer equation (named MSORTE) is proposed, which overcomes the singularity problem of a previously proposed second order radiative transfer equation [J.E. Morel, B.T. Adams, T. Noh, J.M. McGhee, T.M. Evans, T.J. Urbatsch, Spatial discretizations for self-adjoint forms of the radiative transfer equations, J. Comput. Phys. 214 (1) (2006) 12-40 (where it was termed SAAI), J.M. Zhao, L.H. Liu, Second order radiative transfer equation and its properties of numerical solution using finite element method, Numer. Heat Transfer B 51 (2007) 391-409] in dealing with inhomogeneous media where some locations have very small/zero extinction coefficient. The MSORTE contains a naturally introduced diffusion (or second order) term which provides better numerical property than the classic first order radiative transfer equation (RTE). The stability and convergence characteristics of the MSORTE discretized by central difference scheme is analyzed theoretically, and the better numerical stability of the second order form radiative transfer equations than the RTE when discretized by the central difference type method is proved. A collocation meshless method is developed based on the MSORTE to solve radiative transfer in inhomogeneous media. Several critical test cases are taken to verify the performance of the presented method. The collocation meshless method based on the MSORTE is demonstrated to be capable of stably and accurately solve radiative transfer in strongly inhomogeneous media, media with void region and even with discontinuous extinction coefficient.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Direct Effect of Solvent Viscosity on the Physical Mass Transfer for Wavy Film Flow in a Packed Column

ABSTRACT Post-combustion carbon capture via solvent absorption in a packed column can be a promising technology for mitigating greenhouse gas emissions. The mass transfer between gas and liquid solvent phases plays a critical role in determining the packing height of the packed column. Recent experiments [1] involving physical mass transfer for aqueous amine in a packed column have distinguished the direct and indirect impacts of viscosity (µ_L) on the mass transfer coefficient ?( k?_L). The direct impact of viscosity on the mass transfer coefficient has been found to be significantly higher for a packed column ?(k?_L~µ_L^(-0.38)) than a wetted wall column (WWC) ?(k?_L~µ_L^(-0.17)). To explain the deviation from the well-controlled uniform film flow in a WWC, we propose a mechanism involving the unavoidable wavy film flow and eddy-enhanced mass transfer in a packed column. A mathematical analysis based on fundamental flow and mass transfer equations is presented to quantify this deviation. The correlation for mass transfer coefficient derived from the mathematical analysis is found to match the corresponding one derived from the experiments for a packed column. Multiphase flow simulations using the Volume of Fluid method also are conducted to verify the direct impact of viscosity on the mass transfer coefficient for both uniform and wavy film flows. The mass transfer coefficient calculated from simulations shows steeper variation with viscosity for wavy film compared to the uniform film, further confirming our proposed theory. A similar relation ?(k?_L~µ^(-0.38)) for wavy film flow in a packed column is observed for aqueous solvent from both theory, experiment, and computer simulations.

Mass transfer, viscosity, eddy diffusion↗

DOE OSTI2012

Collisionless inter-species energy transfer and turbulent heating in drift wave turbulence

We reconsider the classic problems of calculating 'turbulent heating' and collisionless inter-species transfer of energy in drift wave turbulence. These issues are of interest for low collisionality, electron heated plasmas, such as ITER, where collisionless energy transfer from electrons to ions is likely to be significant. From the wave Poynting theorem at steady state, a volume integral over an annulus r{sub 1} =-S{sub r}|{sub r{sub 1}{sup r{sub 2}}}{ne}0. Here S{sub r} is the wave energy density flux in the radial direction. Thus, a wave energy flux differential across an annular region indeed gives rise to a net heating, in contrast to previous predictions. This heating is related to the Reynolds work by the zonal flow, since S{sub r} is directly linked to the zonal flow drive. In addition to net heating, there is inter-species heat transfer. For collisionless electron drift waves, the total turbulent energy source for collisionless heat transfer is due to quasilinear electron cooling. Subsequent quasilinear ion heating occurs through linear ion Landau damping. In addition, perpendicular heating via ion polarization currents contributes to ion heating. Since at steady state, Reynolds work of the turbulence on the zonal flow must balance zonal flow frictional damping ({approx}{nu}{sub ii} {sup 2}{approx}|(e{phi}(tilde sign)/T)|{sup 4}), it is no surprise that zonal flow friction appears as an important channel for ion heating. This process of energy transfer via zonal flow has not previously been accounted for in analyses of energy transfer. As an application, we compare the rate of turbulent energy transfer in a low collisionality plasma with the rate of the energy transfer by collisions. The result shows that the collisionless turbulent energy transfer is a significant energy coupling process for ITER plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

Description of electron transfer in the ground and excited states of organic donor–acceptor systems by single-reference and multi-reference density functional methods

Electron transfer in the ground and excited states of a model donor–acceptor (D–A) system is investigated using the single-reference and multi-reference density functional theory (DFT) methods. To analyze the results of the calculations, a simple two-site multi-reference model was derived that predicts a stepwise electron transfer in the S{sub 0} state and a wave-like dependence of the S{sub 1} electron transfer on the external stimulus. The standard single-reference Kohn-Sham (KS) DFT approach and the time-dependent DFT (TDDFT) method failed to describe the correct dependence of the S{sub 0} and S{sub 1} electron transfer on the external electric field applied along the donor–acceptor system. The multi-reference DFT approach, the spin-restricted ensemble-referenced KS (REKS) method, was able to successfully reproduce the correct behavior of the S{sub 0} and S{sub 1} electron transfer on the applied field. The REKS method was benchmarked against experimentally measured gas phase charge transfer excitations in a series of organic donor–acceptor complexes and displayed its ability to describe this type of electronic transitions with a very high accuracy, mean absolute error of 0.05 eV with the use of the standard range separated density functionals. On the basis of the calculations undertaken in this work, it is suggested that the non-adiabatic coupling between the S{sub 0} and S{sub 1} states may interfere with the electron transfer in a weakly coupled donor–acceptor system. It is also suggested that the electronic excitation of a D{sup +}–A{sup −} system may play a dual role by assisting the further electron transfer at certain magnitudes of the applied electric field and causing the backward transfer at lower electric field strengths.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗